CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103140_p7 (3242)

Formula C₃₂H₅₄N₉O₁₂

MW 756.83

InChIKey ZJQRJZWUDPNVES-BBJBWAFLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 109

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 108

Rotat_Bonds 32

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 21

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -2.4

logP -1.1089

PSA 349.03

MR 187.366

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -633.81398

PM7_Total_Energy_ev -9885.75378

PM7_Electronic_Energy_ev -122829.16748

PM7_Dipole_Debye 29.47161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.261

PM7_LUMO_Energy_ev 1.068

PM7_COSMO_Area_square_ang 660.61

PM7_COSMO_Volue_cubic_ang 926.02

PM7_Electron_Affinity_ev -1.068

PM7_Ionization_Energy_ev 5.261

PM7_Energy_Gap_ev 6.329

PM7_Global_Hardness_ev 3.1645

PM7_Global_Softness_ev 0.31600568810238583

PM7_Chemical_Potential_ev -2.0965

PM7_Electronigativity_ev 2.0965

PM7_Back_Donation_Energy_ev -0.791125

PM7_Electrophilicity_ev 0.6944718359930478

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2-azaniumylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxylato-propanoyl]amino]-4-methyl-pentanoate

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)[NH3+])N

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]([NH3+])C)C)CC(=O)N)CC(=O)O)C

InChI 1/C32H55N9O12/c1-13(2)9-20(32(52)53)39-29(49)19(11-23(44)45)37-28(48)18(10-21(34)42)38-30(50)24(14(3)4)41-31(51)25(15(5)6)40-27(47)17(8)36-22(43)12-35-26(46)16(7)33/h13-20,24-25H,9-12,33H2,1-8H3,(H2,34,42)(H,35,46)(H,36,43)(H,37,48)(H,38,50)(H,39,49)(H,40,47)(H,41,51)(H,44,45)(H,52,53)/p-1/fC32H54N9O12/h33,35-41H,34H2/q-1

InChI_3D 1S/C32H55N9O12/c1-13(2)9-20(32(52)53)39-29(49)19(11-23(44)45)37-28(48)18(10-21(34)42)38-30(50)24(14(3)4)41-31(51)25(15(5)6)40-27(47)17(8)36-22(43)12-35-26(46)16(7)33/h13-20,24-25H,9-12,33H2,1-8H3,(H2,34,42)(H,35,46)(H,36,43)(H,37,48)(H,38,50)(H,39,49)(H,40,47)(H,41,51)(H,44,45)(H,52,53)/p+1/t16-,17-,18-,19-,20-,24-,25-/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,18,11,12,22,19,21,20,30,31,32,23,24,25,28,29,1,2,9,26,27,3,4,5,8,6,7,10,34,33,35,36,40,37,41,38,39,42,43,50,52,44,45,46,49,47,48,51,53/E:(1,2)(3,4)(5,6)(44,45)(52,53)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNOOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2;s9;;s3s11;s4s12;s5s19;s6;s7;s8s21;s10s22;s13s14s22;s15s16s26;s17s18s27;s1;s23;s3s20;s2s24;s6s25;s4s27;s7s26;s5s28;s8s29;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s34;/rC:;-3.866,-6.6962,0;-4.366,-9.2942,0;-1.5,-6.3301,0;-1.866,-1.2321,0;-.134,-3.2321,0;.7321,-5.4641,0;-4.4641,-.7321,0;-2.5981,.5,0;-5.3301,-3.2321,0;-4,-10.6603,0;-3.2321,-5.3301,0;-7.3301,-1.2321,0;-8.3301,-2.2321,0;2.0981,-3.366,0;1.7321,-2,0;.5981,-7.6962,0;1.9641,-7.3301,0;-.5,-.866,0;-4.366,-7.5622,0;-3.0981,-.366,0;-6.3301,-2.2321,0;-4.866,-10.1603,0;-2.366,-5.8301,0;-1,-1.7321,0;.7321,-3.7321,0;.2321,-6.3301,0;-3.5981,-1.2321,0;-5.3301,-2.2321,0;-7.3301,-2.2321,0;1.2321,-2.866,0;1.0981,-6.8301,0;-.5,.866,0;-5.732,-9.6603,0;-4.866,-8.4282,0;-2.866,-6.6962,0;-.134,-2.2321,0;-.634,-5.8301,0;.2321,-4.5981,0;-2.7321,-1.7321,0;-5.3301,-1.2321,0;1,0,0;-4.366,-5.8301,0;-3.366,-9.2942,0;-1.5,-7.3301,0;-1.866,-.2321,0;-1,-3.7321,0;1.7321,-5.4641,0;-4.4641,.2679,0;-1.5981,.5,0;-4.4641,-3.7321,0;-3.0981,1.366,0;-6.1962,-3.7321,0;-3.75,-10.2272,0;-4.25,-11.0933,0;-3.567,-10.9103,0;-3.4821,-5.7631,0;-2.9821,-4.8971,0;-3.6651,-5.0801,0;-6.8301,-1.2321,0;-7.8301,-1.2321,0;-7.3301,-.7321,0;-8.3301,-1.7321,0;-8.3301,-2.7321,0;-8.8301,-2.2321,0;1.8481,-3.799,0;2.5311,-3.616,0;2.3481,-2.933,0;2.1651,-2.25,0;1.299,-1.75,0;1.9821,-1.567,0;1.0311,-7.9462,0;.1651,-7.4462,0;.3481,-8.1292,0;1.7141,-7.7631,0;2.3971,-7.5801,0;2.2141,-6.8971,0;-.933,-.616,0;-.067,-1.116,0;-4.799,-7.3122,0;-3.933,-7.8122,0;-2.6651,-.616,0;-3.5311,-.116,0;-6.3301,-2.7321,0;-6.3301,-1.7321,0;-5.116,-10.5933,0;-2.116,-5.3971,0;-1.25,-2.1651,0;1.1651,-3.9821,0;-.0179,-6.7631,0;-3.8481,-1.6651,0;-4.8301,-2.2321,0;-7.3301,-2.7321,0;.799,-2.616,0;1.3481,-6.3971,0;-.25,1.299,0;-1,.866,0;-5.982,-10.0933,0;-5.482,-9.2272,0;-5.366,-8.4282,0;-2.616,-7.1292,0;.299,-1.9821,0;-.634,-5.3301,0;-.2679,-4.5981,0;-2.7321,-2.2321,0;-5.7631,-.9821,0;-6.1651,-9.4103,0;

Duplicates CHEMBL103140_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p7.sdf

Formula	C₃₂H₅₄N₉O₁₂
MW	756.83
InChIKey	ZJQRJZWUDPNVES-BBJBWAFLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	109
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	108
Rotat_Bonds	32
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	21
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-2.4
logP	-1.1089
PSA	349.03
MR	187.366
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-633.81398
PM7_Total_Energy_ev	-9885.75378
PM7_Electronic_Energy_ev	-122829.16748
PM7_Dipole_Debye	29.47161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.261
PM7_LUMO_Energy_ev	1.068
PM7_COSMO_Area_square_ang	660.61
PM7_COSMO_Volue_cubic_ang	926.02
PM7_Electron_Affinity_ev	-1.068
PM7_Ionization_Energy_ev	5.261
PM7_Energy_Gap_ev	6.329
PM7_Global_Hardness_ev	3.1645
PM7_Global_Softness_ev	0.31600568810238583
PM7_Chemical_Potential_ev	-2.0965
PM7_Electronigativity_ev	2.0965
PM7_Back_Donation_Energy_ev	-0.791125
PM7_Electrophilicity_ev	0.6944718359930478
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S})-2-azaniumylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxylato-propanoyl]amino]-4-methyl-pentanoate
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)[NH3+])N
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]([NH3+])C)C)CC(=O)N)CC(=O)O)C
InChI	1/C32H55N9O12/c1-13(2)9-20(32(52)53)39-29(49)19(11-23(44)45)37-28(48)18(10-21(34)42)38-30(50)24(14(3)4)41-31(51)25(15(5)6)40-27(47)17(8)36-22(43)12-35-26(46)16(7)33/h13-20,24-25H,9-12,33H2,1-8H3,(H2,34,42)(H,35,46)(H,36,43)(H,37,48)(H,38,50)(H,39,49)(H,40,47)(H,41,51)(H,44,45)(H,52,53)/p-1/fC32H54N9O12/h33,35-41H,34H2/q-1
InChI_3D	1S/C32H55N9O12/c1-13(2)9-20(32(52)53)39-29(49)19(11-23(44)45)37-28(48)18(10-21(34)42)38-30(50)24(14(3)4)41-31(51)25(15(5)6)40-27(47)17(8)36-22(43)12-35-26(46)16(7)33/h13-20,24-25H,9-12,33H2,1-8H3,(H2,34,42)(H,35,46)(H,36,43)(H,37,48)(H,38,50)(H,39,49)(H,40,47)(H,41,51)(H,44,45)(H,52,53)/p+1/t16-,17-,18-,19-,20-,24-,25-/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,18,11,12,22,19,21,20,30,31,32,23,24,25,28,29,1,2,9,26,27,3,4,5,8,6,7,10,34,33,35,36,40,37,41,38,39,42,43,50,52,44,45,46,49,47,48,51,53/E:(1,2)(3,4)(5,6)(44,45)(52,53)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNOOOOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2;s9;;s3s11;s4s12;s5s19;s6;s7;s8s21;s10s22;s13s14s22;s15s16s26;s17s18s27;s1;s23;s3s20;s2s24;s6s25;s4s27;s7s26;s5s28;s8s29;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s34;/rC:;-3.866,-6.6962,0;-4.366,-9.2942,0;-1.5,-6.3301,0;-1.866,-1.2321,0;-.134,-3.2321,0;.7321,-5.4641,0;-4.4641,-.7321,0;-2.5981,.5,0;-5.3301,-3.2321,0;-4,-10.6603,0;-3.2321,-5.3301,0;-7.3301,-1.2321,0;-8.3301,-2.2321,0;2.0981,-3.366,0;1.7321,-2,0;.5981,-7.6962,0;1.9641,-7.3301,0;-.5,-.866,0;-4.366,-7.5622,0;-3.0981,-.366,0;-6.3301,-2.2321,0;-4.866,-10.1603,0;-2.366,-5.8301,0;-1,-1.7321,0;.7321,-3.7321,0;.2321,-6.3301,0;-3.5981,-1.2321,0;-5.3301,-2.2321,0;-7.3301,-2.2321,0;1.2321,-2.866,0;1.0981,-6.8301,0;-.5,.866,0;-5.732,-9.6603,0;-4.866,-8.4282,0;-2.866,-6.6962,0;-.134,-2.2321,0;-.634,-5.8301,0;.2321,-4.5981,0;-2.7321,-1.7321,0;-5.3301,-1.2321,0;1,0,0;-4.366,-5.8301,0;-3.366,-9.2942,0;-1.5,-7.3301,0;-1.866,-.2321,0;-1,-3.7321,0;1.7321,-5.4641,0;-4.4641,.2679,0;-1.5981,.5,0;-4.4641,-3.7321,0;-3.0981,1.366,0;-6.1962,-3.7321,0;-3.75,-10.2272,0;-4.25,-11.0933,0;-3.567,-10.9103,0;-3.4821,-5.7631,0;-2.9821,-4.8971,0;-3.6651,-5.0801,0;-6.8301,-1.2321,0;-7.8301,-1.2321,0;-7.3301,-.7321,0;-8.3301,-1.7321,0;-8.3301,-2.7321,0;-8.8301,-2.2321,0;1.8481,-3.799,0;2.5311,-3.616,0;2.3481,-2.933,0;2.1651,-2.25,0;1.299,-1.75,0;1.9821,-1.567,0;1.0311,-7.9462,0;.1651,-7.4462,0;.3481,-8.1292,0;1.7141,-7.7631,0;2.3971,-7.5801,0;2.2141,-6.8971,0;-.933,-.616,0;-.067,-1.116,0;-4.799,-7.3122,0;-3.933,-7.8122,0;-2.6651,-.616,0;-3.5311,-.116,0;-6.3301,-2.7321,0;-6.3301,-1.7321,0;-5.116,-10.5933,0;-2.116,-5.3971,0;-1.25,-2.1651,0;1.1651,-3.9821,0;-.0179,-6.7631,0;-3.8481,-1.6651,0;-4.8301,-2.2321,0;-7.3301,-2.7321,0;.799,-2.616,0;1.3481,-6.3971,0;-.25,1.299,0;-1,.866,0;-5.982,-10.0933,0;-5.482,-9.2272,0;-5.366,-8.4282,0;-2.616,-7.1292,0;.299,-1.9821,0;-.634,-5.3301,0;-.2679,-4.5981,0;-2.7321,-2.2321,0;-5.7631,-.9821,0;-6.1651,-9.4103,0;
Duplicates	CHEMBL103140_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103140_p7.sdf