CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189550_p7 (103757)

Formula C₄₁H₅₇N₁₀O₂₀

MW 1009.96

InChIKey XZWYTXMRWQJBGX-WFNHUIGGNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 134

Number_Heavy_Atoms 71

Number_Rings 1

Number_Bonds 134

Rotat_Bonds 49

Unbranched_Chain 5

Chiral_Centers 8

ONatoms 30

HB_Donor 17

HB_Acceptor 20

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 30

Lipinski_Violations 3

XLogP3 0

XLogP -6.8

logP -5.0424

PSA 530.65

MR 240.407

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -927.58151

PM7_Total_Energy_ev -13580.49536

PM7_Electronic_Energy_ev -172564.70773

PM7_Dipole_Debye 74.56314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.357

PM7_LUMO_Energy_ev 2.18

PM7_COSMO_Area_square_ang 859.17

PM7_COSMO_Volue_cubic_ang 1152.14

PM7_Electron_Affinity_ev -2.18

PM7_Ionization_Energy_ev 2.357

PM7_Energy_Gap_ev 4.537

PM7_Global_Hardness_ev 2.2685

PM7_Global_Softness_ev 0.44081992506061274

PM7_Chemical_Potential_ev -0.0885

PM7_Electronigativity_ev 0.0885

PM7_Back_Donation_Energy_ev -0.567125

PM7_Electrophilicity_ev 0.0017263059290279921

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-carboxylato-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxylato-propanoyl]amino]-3-carboxylato-propanoyl]amino]-3-carboxylato-propanoyl]amino]-3-carboxylato-propanoyl]amino]hexanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCC[NH3+])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCCC[NH3+])NC(=O)C(CC(=O)[O-])[NH3+])O

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccc(cc1)O

InChI 1/C41H60N10O20/c42-11-3-1-5-22(45-36(65)24(13-19-7-9-20(52)10-8-19)47-34(63)21(44)14-29(53)54)35(64)48-26(16-31(57)58)38(67)50-28(18-33(61)62)40(69)51-27(17-32(59)60)39(68)49-25(15-30(55)56)37(66)46-23(41(70)71)6-2-4-12-43/h7-10,21-28,52H,1-6,11-18,42-44H2,(H,45,65)(H,46,66)(H,47,63)(H,48,64)(H,49,68)(H,50,67)(H,51,69)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,70,71)/p-3/fC41H57N10O20/h42-51H/q-3

InChI_3D 1S/C41H60N10O20/c42-11-3-1-5-22(45-36(65)24(13-19-7-9-20(52)10-8-19)47-34(63)21(44)14-29(53)54)35(64)48-26(16-31(57)58)38(67)50-28(18-33(61)62)40(69)51-27(17-32(59)60)39(68)49-25(15-30(55)56)37(66)46-23(41(70)71)6-2-4-12-43/h7-10,21-28,52H,1-6,11-18,42-44H2,(H,45,65)(H,46,66)(H,47,63)(H,48,64)(H,49,68)(H,50,67)(H,51,69)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,70,71)/p+3/t21-,22-,23-,24-,25-,26-,27-,28-/m0/s1

AuxInfo 1/1/N:26,27,28,29,30,31,1,2,3,4,32,33,20,21,25,22,24,23,5,6,35,39,41,34,40,36,38,37,14,18,15,17,16,8,12,7,13,9,11,10,19,42,43,44,49,51,45,48,50,46,47,65,59,66,63,70,60,67,62,69,61,68,53,57,52,58,54,56,55,64,71/E:(7,8)(9,10)(53,54)(55,56)(57,58)(59,60)(61,62)(70,71)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNNNNNOOOOOOOOOOOOOOO-O-O-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;s5;s14;s15;s16;s17;s18;;;s26;s27;s26;s27;s28;s29;s7s20;s8s21;s9s22;s10s23;s11s24;s12s30;s13s25;s19s31;s32;s33;s35;s8s34;s9s37;s10s38;s12s36;s7s39;s11s40;s13s41;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;s6;s14;s15;s16;s17;s18;s19;s1;s2;s3;s4;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;s65;s42;s43;s44;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3.75,0;1.5,-1.884,0;0,-8.75,0;-.866,-11.25,0;1,-12.75,0;-.866,-6.25,0;2.5,-14.616,0;3.5,-.884,0;2,-7.75,0;-2.866,-10.25,0;-1,-13.75,0;4.5,-13.616,0;.634,-16.116,0;0,-1.75,0;2.5,-.884,0;1,-7.75,0;-1.866,-10.25,0;0,-13.75,0;3.5,-13.616,0;-2.866,-5.25,0;1.634,-18.116,0;-3.866,-5.25,0;1.634,-19.116,0;-1.866,-5.25,0;1.634,-17.116,0;-4.866,-5.25,0;1.634,-20.116,0;0,-2.75,0;2.5,-1.884,0;0,-7.75,0;-.866,-10.25,0;0,-12.75,0;-.866,-5.25,0;2.5,-13.616,0;1.634,-16.116,0;-5.866,-5.25,0;1.634,-21.116,0;2.5,-2.884,0;1,-2.75,0;-.866,-9.25,0;0,-11.75,0;0,-6.75,0;-.866,-4.25,0;1.5,-13.616,0;1.634,-15.116,0;.866,-4.25,0;1,-1.0179,0;.866,-9.25,0;-1.732,-11.75,0;1.5,-11.884,0;-1.7321,-6.75,0;3.366,-15.116,0;4,-1.75,0;2.5,-6.884,0;-3.366,-11.116,0;-1.5,-12.884,0;5,-12.75,0;.134,-16.982,0;0,3.0104,0;4,-.0179,0;2.5,-8.616,0;-3.366,-9.384,0;-1.5,-14.616,0;5,-14.482,0;.134,-15.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1.75,0;-.5,-1.75,0;2,-.884,0;2.5,-.384,0;1,-7.25,0;1,-8.25,0;-1.866,-10.75,0;-1.866,-9.75,0;.5,-13.75,0;0,-14.25,0;3.5,-13.116,0;3.5,-14.116,0;-2.866,-5.75,0;-2.866,-4.75,0;2.134,-18.116,0;1.134,-18.116,0;-3.866,-4.75,0;-3.866,-5.75,0;2.134,-19.116,0;1.134,-19.116,0;-1.866,-5.75,0;-1.866,-4.75,0;2.134,-17.116,0;1.134,-17.116,0;-4.866,-4.75,0;-4.866,-5.75,0;2.134,-20.116,0;1.134,-20.116,0;-.5,-2.75,0;3,-1.884,0;-.5,-7.75,0;-.366,-10.25,0;-.5,-12.75,0;-.366,-5.25,0;2.5,-13.116,0;2.134,-16.116,0;-5.866,-4.75,0;-5.866,-5.75,0;2.134,-21.116,0;1.134,-21.116,0;3,-2.884,0;2,-2.884,0;1.25,-3.183,0;-1.299,-9,0;.433,-11.5,0;.433,-6.5,0;-1.299,-4,0;1.25,-14.049,0;1.201,-14.866,0;-.433,3.2604,0;-6.366,-5.25,0;1.634,-21.616,0;2.5,-3.384,0;

Duplicates ChEBI189550_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189550_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189550_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189550_p7.sdf

Formula	C₄₁H₅₇N₁₀O₂₀
MW	1009.96
InChIKey	XZWYTXMRWQJBGX-WFNHUIGGNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	134
Number_Heavy_Atoms	71
Number_Rings	1
Number_Bonds	134
Rotat_Bonds	49
Unbranched_Chain	5
Chiral_Centers	8
ONatoms	30
HB_Donor	17
HB_Acceptor	20
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	30
Lipinski_Violations	3
XLogP3	0
XLogP	-6.8
logP	-5.0424
PSA	530.65
MR	240.407
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-927.58151
PM7_Total_Energy_ev	-13580.49536
PM7_Electronic_Energy_ev	-172564.70773
PM7_Dipole_Debye	74.56314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.357
PM7_LUMO_Energy_ev	2.18
PM7_COSMO_Area_square_ang	859.17
PM7_COSMO_Volue_cubic_ang	1152.14
PM7_Electron_Affinity_ev	-2.18
PM7_Ionization_Energy_ev	2.357
PM7_Energy_Gap_ev	4.537
PM7_Global_Hardness_ev	2.2685
PM7_Global_Softness_ev	0.44081992506061274
PM7_Chemical_Potential_ev	-0.0885
PM7_Electronigativity_ev	0.0885
PM7_Back_Donation_Energy_ev	-0.567125
PM7_Electrophilicity_ev	0.0017263059290279921
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-carboxylato-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-carboxylato-propanoyl]amino]-3-carboxylato-propanoyl]amino]-3-carboxylato-propanoyl]amino]-3-carboxylato-propanoyl]amino]hexanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCC[NH3+])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCCC[NH3+])NC(=O)C(CC(=O)[O-])[NH3+])O
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccc(cc1)O
InChI	1/C41H60N10O20/c42-11-3-1-5-22(45-36(65)24(13-19-7-9-20(52)10-8-19)47-34(63)21(44)14-29(53)54)35(64)48-26(16-31(57)58)38(67)50-28(18-33(61)62)40(69)51-27(17-32(59)60)39(68)49-25(15-30(55)56)37(66)46-23(41(70)71)6-2-4-12-43/h7-10,21-28,52H,1-6,11-18,42-44H2,(H,45,65)(H,46,66)(H,47,63)(H,48,64)(H,49,68)(H,50,67)(H,51,69)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,70,71)/p-3/fC41H57N10O20/h42-51H/q-3
InChI_3D	1S/C41H60N10O20/c42-11-3-1-5-22(45-36(65)24(13-19-7-9-20(52)10-8-19)47-34(63)21(44)14-29(53)54)35(64)48-26(16-31(57)58)38(67)50-28(18-33(61)62)40(69)51-27(17-32(59)60)39(68)49-25(15-30(55)56)37(66)46-23(41(70)71)6-2-4-12-43/h7-10,21-28,52H,1-6,11-18,42-44H2,(H,45,65)(H,46,66)(H,47,63)(H,48,64)(H,49,68)(H,50,67)(H,51,69)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,70,71)/p+3/t21-,22-,23-,24-,25-,26-,27-,28-/m0/s1
AuxInfo	1/1/N:26,27,28,29,30,31,1,2,3,4,32,33,20,21,25,22,24,23,5,6,35,39,41,34,40,36,38,37,14,18,15,17,16,8,12,7,13,9,11,10,19,42,43,44,49,51,45,48,50,46,47,65,59,66,63,70,60,67,62,69,61,68,53,57,52,58,54,56,55,64,71/E:(7,8)(9,10)(53,54)(55,56)(57,58)(59,60)(61,62)(70,71)/F:m/E:m/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNNNNNOOOOOOOOOOOOOOO-O-O-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;;s5;s14;s15;s16;s17;s18;;;s26;s27;s26;s27;s28;s29;s7s20;s8s21;s9s22;s10s23;s11s24;s12s30;s13s25;s19s31;s32;s33;s35;s8s34;s9s37;s10s38;s12s36;s7s39;s11s40;s13s41;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;s6;s14;s15;s16;s17;s18;s19;s1;s2;s3;s4;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;s65;s42;s43;s44;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3.75,0;1.5,-1.884,0;0,-8.75,0;-.866,-11.25,0;1,-12.75,0;-.866,-6.25,0;2.5,-14.616,0;3.5,-.884,0;2,-7.75,0;-2.866,-10.25,0;-1,-13.75,0;4.5,-13.616,0;.634,-16.116,0;0,-1.75,0;2.5,-.884,0;1,-7.75,0;-1.866,-10.25,0;0,-13.75,0;3.5,-13.616,0;-2.866,-5.25,0;1.634,-18.116,0;-3.866,-5.25,0;1.634,-19.116,0;-1.866,-5.25,0;1.634,-17.116,0;-4.866,-5.25,0;1.634,-20.116,0;0,-2.75,0;2.5,-1.884,0;0,-7.75,0;-.866,-10.25,0;0,-12.75,0;-.866,-5.25,0;2.5,-13.616,0;1.634,-16.116,0;-5.866,-5.25,0;1.634,-21.116,0;2.5,-2.884,0;1,-2.75,0;-.866,-9.25,0;0,-11.75,0;0,-6.75,0;-.866,-4.25,0;1.5,-13.616,0;1.634,-15.116,0;.866,-4.25,0;1,-1.0179,0;.866,-9.25,0;-1.732,-11.75,0;1.5,-11.884,0;-1.7321,-6.75,0;3.366,-15.116,0;4,-1.75,0;2.5,-6.884,0;-3.366,-11.116,0;-1.5,-12.884,0;5,-12.75,0;.134,-16.982,0;0,3.0104,0;4,-.0179,0;2.5,-8.616,0;-3.366,-9.384,0;-1.5,-14.616,0;5,-14.482,0;.134,-15.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1.75,0;-.5,-1.75,0;2,-.884,0;2.5,-.384,0;1,-7.25,0;1,-8.25,0;-1.866,-10.75,0;-1.866,-9.75,0;.5,-13.75,0;0,-14.25,0;3.5,-13.116,0;3.5,-14.116,0;-2.866,-5.75,0;-2.866,-4.75,0;2.134,-18.116,0;1.134,-18.116,0;-3.866,-4.75,0;-3.866,-5.75,0;2.134,-19.116,0;1.134,-19.116,0;-1.866,-5.75,0;-1.866,-4.75,0;2.134,-17.116,0;1.134,-17.116,0;-4.866,-4.75,0;-4.866,-5.75,0;2.134,-20.116,0;1.134,-20.116,0;-.5,-2.75,0;3,-1.884,0;-.5,-7.75,0;-.366,-10.25,0;-.5,-12.75,0;-.366,-5.25,0;2.5,-13.116,0;2.134,-16.116,0;-5.866,-4.75,0;-5.866,-5.75,0;2.134,-21.116,0;1.134,-21.116,0;3,-2.884,0;2,-2.884,0;1.25,-3.183,0;-1.299,-9,0;.433,-11.5,0;.433,-6.5,0;-1.299,-4,0;1.25,-14.049,0;1.201,-14.866,0;-.433,3.2604,0;-6.366,-5.25,0;1.634,-21.616,0;2.5,-3.384,0;
Duplicates	ChEBI189550_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189550_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189550_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189550_p7.sdf