CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193277_p7 (2535761)

Formula C₄₅H₆₇N₉O₁₀

MW 894.08

InChIKey XEGIPTGKVIBIPJ-MZPVPJRHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 64

Number_Rings 2

Number_Bonds 133

Rotat_Bonds 36

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 19

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 1.4

logP 2.8062

PSA 311.73

MR 239.375

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.77973

PM7_Total_Energy_ev -11064.92764

PM7_Electronic_Energy_ev -164025.32354

PM7_Dipole_Debye 14.91022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 719.83

PM7_COSMO_Volue_cubic_ang 1102.92

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 9.137

PM7_Global_Hardness_ev 4.5685

PM7_Global_Softness_ev 0.2188902265513845

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -1.142125

PM7_Electrophilicity_ev 2.480284584655795

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-6-azaniumyl-hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)N)C)Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C

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)N[C@H](C(=O)O)CCC(=O)N)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)C

InChI 1/C45H67N9O10/c1-26(2)23-34(51-40(58)32(49-29(6)55)19-13-14-22-46)43(61)54-38(27(3)4)44(62)53-36(25-31-17-11-8-12-18-31)42(60)52-35(24-30-15-9-7-10-16-30)41(59)48-28(5)39(57)50-33(45(63)64)20-21-37(47)56/h7-12,15-18,26-28,32-36,38H,13-14,19-25,46H2,1-6H3,(H2,47,56)(H,48,59)(H,49,55)(H,50,57)(H,51,58)(H,52,60)(H,53,62)(H,54,61)(H,63,64)/f/h46,48-54H,47H2

InChI_3D 1S/C45H67N9O10/c1-26(2)23-34(51-40(58)32(49-29(6)55)19-13-14-22-46)43(61)54-38(27(3)4)44(62)53-36(25-31-17-11-8-12-18-31)42(60)52-35(24-30-15-9-7-10-16-30)41(59)48-28(5)39(57)50-33(45(63)64)20-21-37(47)56/h7-12,15-18,26-28,32-36,38H,13-14,19-25,46H2,1-6H3,(H2,47,56)(H,48,59)(H,49,55)(H,50,57)(H,51,58)(H,52,60)(H,53,62)(H,54,61)(H,63,64)/p+1/t28-,32-,33-,34-,35-,36+,38-/m0/s1

AuxInfo 1/1/N:24,25,26,27,23,22,2,1,5,6,3,4,32,33,9,10,7,8,34,31,30,36,35,29,28,44,45,42,13,12,11,39,43,40,38,37,14,41,20,17,16,15,18,19,21,47,46,53,48,54,51,49,50,52,55,56,62,59,58,57,60,61,63,64/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)(63,64)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNOOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s13;;;;;;s11;s12;s14;s30;;s32;s32;;s33;s15s28;s16s29;s17s34;s18s35;s19;s20s23;s21s31;s24s25s35;s26s27s41;s14;s36;s13s39;s15s38;s19s37;s17s40;s18s41;s16s42;s20s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s47;/rC:;-3.5,-2.616,0;-.8675,.4975,0;.8675,.4975,0;-4.3675,-2.1185,0;-2.6325,-2.1185,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3675,-1.1133,0;-2.6325,-1.1133,0;0,2.0104,0;-3.5,-.6056,0;2.366,10.3764,0;-8.866,4.5104,0;-2,3.0104,0;-3.5,3.1444,0;3.232,7.8764,0;1.366,6.3764,0;-.134,4.5104,0;-5.366,4.6444,0;-6.866,6.5104,0;2.366,11.3764,0;-4.366,5.6444,0;4.366,5.3764,0;5.366,6.3764,0;-1.134,6.5104,0;-.134,7.5104,0;0,3.0104,0;-3.5,1.1444,0;-7.866,4.5104,0;-6.866,4.5104,0;5.232,8.8764,0;6.232,8.8764,0;4.232,8.8764,0;3.366,6.3764,0;7.232,8.8764,0;-1,3.0104,0;-3.5,2.1444,0;3.232,8.8764,0;2.366,6.3764,0;-.134,5.5104,0;-4.366,4.6444,0;-6.866,5.5104,0;4.366,6.3764,0;-.134,6.5104,0;-9.366,3.6444,0;8.232,8.8764,0;3.232,9.8764,0;-2.5,2.1444,0;-1,4.0104,0;2.366,7.3764,0;.866,5.5104,0;-4.366,3.6444,0;-5.866,5.5104,0;1.5,9.8764,0;-9.366,5.3764,0;-2.5,3.8764,0;-2.634,3.6444,0;4.0981,7.3764,0;.866,7.2425,0;.7321,4.0104,0;-5.866,3.7783,0;-6,7.0104,0;-7.7321,7.0104,0;0,-.5,0;-3.5,-3.116,0;-1.3001,.2469,0;1.3001,.2469,0;-4.8001,-2.3692,0;-2.1999,-2.3692,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8012,-.8646,0;-2.1988,-.8646,0;1.866,11.3764,0;2.866,11.3764,0;2.366,11.8764,0;-3.866,5.6444,0;-4.866,5.6444,0;-4.366,6.1444,0;3.866,5.3764,0;4.866,5.3764,0;4.366,4.8764,0;5.366,5.8764,0;5.366,6.8764,0;5.866,6.3764,0;-1.134,6.0104,0;-1.134,7.0104,0;-1.634,6.5104,0;-.634,7.5104,0;-.134,8.0104,0;.366,7.5104,0;0,3.5104,0;.5,3.0104,0;-4,1.1444,0;-3,1.1444,0;-7.866,5.0104,0;-7.866,4.0104,0;-6.366,4.5104,0;-6.866,4.0104,0;5.232,9.3764,0;5.232,8.3764,0;6.232,8.3764,0;6.232,9.3764,0;4.232,9.3764,0;4.232,8.3764,0;3.366,6.8764,0;3.366,5.8764,0;7.232,8.3764,0;7.232,9.3764,0;-1,2.5104,0;-4,2.1444,0;2.732,8.8764,0;2.366,5.8764,0;-.634,5.5104,0;-3.866,4.6444,0;-7.366,5.5104,0;4.366,6.8764,0;.366,6.5104,0;-9.866,3.6444,0;-9.116,3.2114,0;8.232,8.3764,0;8.232,9.3764,0;3.6651,10.1264,0;-2.25,1.7114,0;-1.433,4.2604,0;1.933,7.6264,0;1.116,5.0774,0;-4.799,3.3944,0;-5.616,5.9434,0;8.732,8.8764,0;

Duplicates CHEMBL5193277_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p7.sdf

Formula	C₄₅H₆₇N₉O₁₀
MW	894.08
InChIKey	XEGIPTGKVIBIPJ-MZPVPJRHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	64
Number_Rings	2
Number_Bonds	133
Rotat_Bonds	36
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	19
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	1.4
logP	2.8062
PSA	311.73
MR	239.375
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.77973
PM7_Total_Energy_ev	-11064.92764
PM7_Electronic_Energy_ev	-164025.32354
PM7_Dipole_Debye	14.91022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	719.83
PM7_COSMO_Volue_cubic_ang	1102.92
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	9.137
PM7_Global_Hardness_ev	4.5685
PM7_Global_Softness_ev	0.2188902265513845
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-1.142125
PM7_Electrophilicity_ev	2.480284584655795
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-6-azaniumyl-hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)N)C)Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C
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)N[C@H](C(=O)O)CCC(=O)N)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)C
InChI	1/C45H67N9O10/c1-26(2)23-34(51-40(58)32(49-29(6)55)19-13-14-22-46)43(61)54-38(27(3)4)44(62)53-36(25-31-17-11-8-12-18-31)42(60)52-35(24-30-15-9-7-10-16-30)41(59)48-28(5)39(57)50-33(45(63)64)20-21-37(47)56/h7-12,15-18,26-28,32-36,38H,13-14,19-25,46H2,1-6H3,(H2,47,56)(H,48,59)(H,49,55)(H,50,57)(H,51,58)(H,52,60)(H,53,62)(H,54,61)(H,63,64)/f/h46,48-54H,47H2
InChI_3D	1S/C45H67N9O10/c1-26(2)23-34(51-40(58)32(49-29(6)55)19-13-14-22-46)43(61)54-38(27(3)4)44(62)53-36(25-31-17-11-8-12-18-31)42(60)52-35(24-30-15-9-7-10-16-30)41(59)48-28(5)39(57)50-33(45(63)64)20-21-37(47)56/h7-12,15-18,26-28,32-36,38H,13-14,19-25,46H2,1-6H3,(H2,47,56)(H,48,59)(H,49,55)(H,50,57)(H,51,58)(H,52,60)(H,53,62)(H,54,61)(H,63,64)/p+1/t28-,32-,33-,34-,35-,36+,38-/m0/s1
AuxInfo	1/1/N:24,25,26,27,23,22,2,1,5,6,3,4,32,33,9,10,7,8,34,31,30,36,35,29,28,44,45,42,13,12,11,39,43,40,38,37,14,41,20,17,16,15,18,19,21,47,46,53,48,54,51,49,50,52,55,56,62,59,58,57,60,61,63,64/E:(1,2)(3,4)(9,10)(11,12)(15,16)(17,18)(63,64)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNOOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s13;;;;;;s11;s12;s14;s30;;s32;s32;;s33;s15s28;s16s29;s17s34;s18s35;s19;s20s23;s21s31;s24s25s35;s26s27s41;s14;s36;s13s39;s15s38;s19s37;s17s40;s18s41;s16s42;s20s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s47;/rC:;-3.5,-2.616,0;-.8675,.4975,0;.8675,.4975,0;-4.3675,-2.1185,0;-2.6325,-2.1185,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3675,-1.1133,0;-2.6325,-1.1133,0;0,2.0104,0;-3.5,-.6056,0;2.366,10.3764,0;-8.866,4.5104,0;-2,3.0104,0;-3.5,3.1444,0;3.232,7.8764,0;1.366,6.3764,0;-.134,4.5104,0;-5.366,4.6444,0;-6.866,6.5104,0;2.366,11.3764,0;-4.366,5.6444,0;4.366,5.3764,0;5.366,6.3764,0;-1.134,6.5104,0;-.134,7.5104,0;0,3.0104,0;-3.5,1.1444,0;-7.866,4.5104,0;-6.866,4.5104,0;5.232,8.8764,0;6.232,8.8764,0;4.232,8.8764,0;3.366,6.3764,0;7.232,8.8764,0;-1,3.0104,0;-3.5,2.1444,0;3.232,8.8764,0;2.366,6.3764,0;-.134,5.5104,0;-4.366,4.6444,0;-6.866,5.5104,0;4.366,6.3764,0;-.134,6.5104,0;-9.366,3.6444,0;8.232,8.8764,0;3.232,9.8764,0;-2.5,2.1444,0;-1,4.0104,0;2.366,7.3764,0;.866,5.5104,0;-4.366,3.6444,0;-5.866,5.5104,0;1.5,9.8764,0;-9.366,5.3764,0;-2.5,3.8764,0;-2.634,3.6444,0;4.0981,7.3764,0;.866,7.2425,0;.7321,4.0104,0;-5.866,3.7783,0;-6,7.0104,0;-7.7321,7.0104,0;0,-.5,0;-3.5,-3.116,0;-1.3001,.2469,0;1.3001,.2469,0;-4.8001,-2.3692,0;-2.1999,-2.3692,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8012,-.8646,0;-2.1988,-.8646,0;1.866,11.3764,0;2.866,11.3764,0;2.366,11.8764,0;-3.866,5.6444,0;-4.866,5.6444,0;-4.366,6.1444,0;3.866,5.3764,0;4.866,5.3764,0;4.366,4.8764,0;5.366,5.8764,0;5.366,6.8764,0;5.866,6.3764,0;-1.134,6.0104,0;-1.134,7.0104,0;-1.634,6.5104,0;-.634,7.5104,0;-.134,8.0104,0;.366,7.5104,0;0,3.5104,0;.5,3.0104,0;-4,1.1444,0;-3,1.1444,0;-7.866,5.0104,0;-7.866,4.0104,0;-6.366,4.5104,0;-6.866,4.0104,0;5.232,9.3764,0;5.232,8.3764,0;6.232,8.3764,0;6.232,9.3764,0;4.232,9.3764,0;4.232,8.3764,0;3.366,6.8764,0;3.366,5.8764,0;7.232,8.3764,0;7.232,9.3764,0;-1,2.5104,0;-4,2.1444,0;2.732,8.8764,0;2.366,5.8764,0;-.634,5.5104,0;-3.866,4.6444,0;-7.366,5.5104,0;4.366,6.8764,0;.366,6.5104,0;-9.866,3.6444,0;-9.116,3.2114,0;8.232,8.3764,0;8.232,9.3764,0;3.6651,10.1264,0;-2.25,1.7114,0;-1.433,4.2604,0;1.933,7.6264,0;1.116,5.0774,0;-4.799,3.3944,0;-5.616,5.9434,0;8.732,8.8764,0;
Duplicates	CHEMBL5193277_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193277_p7.sdf