CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105092_p7 (5293)

Formula C₂₉H₄₇N₁₂O₈

MW 691.77

InChIKey QBTJJPSPQDWDKK-XNEVEKHTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 20

HB_Donor 11

HB_Acceptor 8

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -6.32

logP 1.256

PSA 377.67

MR 176.975

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.66912

PM7_Total_Energy_ev -8790.54089

PM7_Electronic_Energy_ev -109566.86143

PM7_Dipole_Debye 7.84874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.542

PM7_LUMO_Energy_ev -2.409

PM7_COSMO_Area_square_ang 553.55

PM7_COSMO_Volue_cubic_ang 836.6

PM7_Electron_Affinity_ev 2.409

PM7_Ionization_Energy_ev 11.542

PM7_Energy_Gap_ev 9.133

PM7_Global_Hardness_ev 4.5665

PM7_Global_Softness_ev 0.21898609438300667

PM7_Chemical_Potential_ev -6.9755

PM7_Electronigativity_ev 6.9755

PM7_Back_Donation_Energy_ev -1.141625

PM7_Electrophilicity_ev 5.327668920398555

OPENEYE_Name (3~{S})-3-[[2-[[(2~{S})-2-[[(2~{S})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoate

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C

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

InChI 1/C29H46N12O8/c1-16(42)38-19(10-6-12-36-29(33)34)26(48)40-18(9-5-11-35-28(31)32)25(47)37-15-22(43)39-21(14-23(44)45)27(49)41-20(24(30)46)13-17-7-3-2-4-8-17/h2-4,7-8,18-21H,5-6,9-15H2,1H3,(H2,30,46)(H,37,47)(H,38,42)(H,39,43)(H,40,48)(H,41,49)(H,44,45)(H4,31,32,35)(H4,33,34,36)/p+1/fC29H47N12O8/h35-41H,30-34H2/q+1

InChI_3D 1S/C29H48N12O8/c1-16(42)38-19(10-6-12-36-29(33)34)26(48)40-18(9-5-11-35-28(31)32)25(47)37-15-22(43)39-21(14-23(44)45)27(49)41-20(24(30)46)13-17-7-3-2-4-8-17/h2-4,7-8,18-21,35-36H,5-6,9-15,31-34H2,1H3,(H2,30,46)(H,37,47)(H,38,42)(H,39,43)(H,40,48)(H,41,49)(H,44,45)/t18-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:16,1,2,3,20,21,4,5,22,23,24,25,17,19,18,7,6,27,29,26,28,8,13,9,10,12,11,14,15,32,33,34,35,36,30,31,37,38,39,41,40,42,43,48,49,44,45,47,46/E:(3,4)(7,8)(31,32)(33,34)(44,45)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNNNOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s7;s6;s8;s13;;;s20;s21;s20;s21;s9s17;s10s22;s11s19;s12s23;d14s24;d15s25;s9;s14;s14;s15;s15;s10s18;s7s29;s8s28;s11s26;s12s27;d7;d8;d9;d10;d11;d12;d13;s13;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.5981,12.2425,0;3.366,6.3764,0;-1,4.0104,0;4.232,8.8764,0;1.5,4.8764,0;5.732,10.7425,0;4.5,4.8764,0;-.268,9.0104,0;8.5981,7.2425,0;7.5981,13.2425,0;0,3.0104,0;3.366,7.3764,0;3.5,4.8764,0;2.232,9.8764,0;7.732,9.7425,0;3.232,9.8764,0;7.732,10.7425,0;1.232,9.8764,0;7.732,8.7425,0;0,4.0104,0;4.232,9.8764,0;2.5,4.8764,0;6.732,10.7425,0;.232,9.8764,0;7.7321,7.7425,0;-1.5,4.8764,0;-1.268,9.0104,0;.232,8.1444,0;8.5981,6.2425,0;9.4641,7.7425,0;3.366,8.3764,0;6.732,11.7425,0;2.5,5.8764,0;1,4.0104,0;5.232,9.8764,0;8.4641,11.7425,0;4.232,5.8764,0;-1.5,3.1444,0;5.0981,8.3764,0;1,5.7425,0;5.232,11.6085,0;5,4.0104,0;5,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0981,13.2425,0;7.0981,13.2425,0;7.5981,13.7425,0;-.5,3.0104,0;.5,3.0104,0;3.866,7.3764,0;2.866,7.3764,0;3.5,4.3764,0;3.5,5.3764,0;2.232,10.3764,0;2.232,9.3764,0;7.232,9.7425,0;8.232,9.7425,0;3.232,9.3764,0;3.232,10.3764,0;7.732,11.2425,0;8.232,10.7425,0;1.232,10.3764,0;1.232,9.3764,0;7.232,8.7425,0;8.232,8.7425,0;0,4.5104,0;4.232,10.3764,0;2.5,4.3764,0;6.732,10.2425,0;-1.25,5.3094,0;-2,4.8764,0;-1.518,9.4434,0;-1.518,8.5774,0;-.018,7.7114,0;.732,8.1444,0;8.1651,5.9925,0;9.0311,5.9925,0;9.8971,7.4925,0;9.4641,8.2425,0;2.933,8.6264,0;6.299,11.9925,0;2.067,6.1264,0;1.25,3.5774,0;5.482,9.4434,0;-.018,10.3094,0;7.299,7.4925,0;

Duplicates CHEMBL105092_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105092_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105092_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105092_p7.sdf

Formula	C₂₉H₄₇N₁₂O₈
MW	691.77
InChIKey	QBTJJPSPQDWDKK-XNEVEKHTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	20
HB_Donor	11
HB_Acceptor	8
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-6.32
logP	1.256
PSA	377.67
MR	176.975
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.66912
PM7_Total_Energy_ev	-8790.54089
PM7_Electronic_Energy_ev	-109566.86143
PM7_Dipole_Debye	7.84874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.542
PM7_LUMO_Energy_ev	-2.409
PM7_COSMO_Area_square_ang	553.55
PM7_COSMO_Volue_cubic_ang	836.6
PM7_Electron_Affinity_ev	2.409
PM7_Ionization_Energy_ev	11.542
PM7_Energy_Gap_ev	9.133
PM7_Global_Hardness_ev	4.5665
PM7_Global_Softness_ev	0.21898609438300667
PM7_Chemical_Potential_ev	-6.9755
PM7_Electronigativity_ev	6.9755
PM7_Back_Donation_Energy_ev	-1.141625
PM7_Electrophilicity_ev	5.327668920398555
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{S})-2-[[(2~{S})-2-acetamido-5-(diaminomethyleneammonio)pentanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]acetyl]amino]-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoate
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC[NH]=C(N)N)CCC[NH]=C(N)N
InChI	1/C29H46N12O8/c1-16(42)38-19(10-6-12-36-29(33)34)26(48)40-18(9-5-11-35-28(31)32)25(47)37-15-22(43)39-21(14-23(44)45)27(49)41-20(24(30)46)13-17-7-3-2-4-8-17/h2-4,7-8,18-21H,5-6,9-15H2,1H3,(H2,30,46)(H,37,47)(H,38,42)(H,39,43)(H,40,48)(H,41,49)(H,44,45)(H4,31,32,35)(H4,33,34,36)/p+1/fC29H47N12O8/h35-41H,30-34H2/q+1
InChI_3D	1S/C29H48N12O8/c1-16(42)38-19(10-6-12-36-29(33)34)26(48)40-18(9-5-11-35-28(31)32)25(47)37-15-22(43)39-21(14-23(44)45)27(49)41-20(24(30)46)13-17-7-3-2-4-8-17/h2-4,7-8,18-21,35-36H,5-6,9-15,31-34H2,1H3,(H2,30,46)(H,37,47)(H,38,42)(H,39,43)(H,40,48)(H,41,49)(H,44,45)/t18-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:16,1,2,3,20,21,4,5,22,23,24,25,17,19,18,7,6,27,29,26,28,8,13,9,10,12,11,14,15,32,33,34,35,36,30,31,37,38,39,41,40,42,43,48,49,44,45,47,46/E:(3,4)(7,8)(31,32)(33,34)(44,45)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNNNOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s7;s6;s8;s13;;;s20;s21;s20;s21;s9s17;s10s22;s11s19;s12s23;d14s24;d15s25;s9;s14;s14;s15;s15;s10s18;s7s29;s8s28;s11s26;s12s27;d7;d8;d9;d10;d11;d12;d13;s13;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.5981,12.2425,0;3.366,6.3764,0;-1,4.0104,0;4.232,8.8764,0;1.5,4.8764,0;5.732,10.7425,0;4.5,4.8764,0;-.268,9.0104,0;8.5981,7.2425,0;7.5981,13.2425,0;0,3.0104,0;3.366,7.3764,0;3.5,4.8764,0;2.232,9.8764,0;7.732,9.7425,0;3.232,9.8764,0;7.732,10.7425,0;1.232,9.8764,0;7.732,8.7425,0;0,4.0104,0;4.232,9.8764,0;2.5,4.8764,0;6.732,10.7425,0;.232,9.8764,0;7.7321,7.7425,0;-1.5,4.8764,0;-1.268,9.0104,0;.232,8.1444,0;8.5981,6.2425,0;9.4641,7.7425,0;3.366,8.3764,0;6.732,11.7425,0;2.5,5.8764,0;1,4.0104,0;5.232,9.8764,0;8.4641,11.7425,0;4.232,5.8764,0;-1.5,3.1444,0;5.0981,8.3764,0;1,5.7425,0;5.232,11.6085,0;5,4.0104,0;5,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.0981,13.2425,0;7.0981,13.2425,0;7.5981,13.7425,0;-.5,3.0104,0;.5,3.0104,0;3.866,7.3764,0;2.866,7.3764,0;3.5,4.3764,0;3.5,5.3764,0;2.232,10.3764,0;2.232,9.3764,0;7.232,9.7425,0;8.232,9.7425,0;3.232,9.3764,0;3.232,10.3764,0;7.732,11.2425,0;8.232,10.7425,0;1.232,10.3764,0;1.232,9.3764,0;7.232,8.7425,0;8.232,8.7425,0;0,4.5104,0;4.232,10.3764,0;2.5,4.3764,0;6.732,10.2425,0;-1.25,5.3094,0;-2,4.8764,0;-1.518,9.4434,0;-1.518,8.5774,0;-.018,7.7114,0;.732,8.1444,0;8.1651,5.9925,0;9.0311,5.9925,0;9.8971,7.4925,0;9.4641,8.2425,0;2.933,8.6264,0;6.299,11.9925,0;2.067,6.1264,0;1.25,3.5774,0;5.482,9.4434,0;-.018,10.3094,0;7.299,7.4925,0;
Duplicates	CHEMBL105092_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105092_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105092_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105092_p7.sdf