CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191822_s0_p7 (2534162)

Formula C₂₉H₄₅N₉O₄

MW 583.73

InChIKey QOSJXGREABDKNM-FTTOADPGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 87

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.83

logP 2.5285

PSA 248.12

MR 163.152

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.87427

PM7_Total_Energy_ev -7014.95007

PM7_Electronic_Energy_ev -73754.57236

PM7_Dipole_Debye 27.09283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.661

PM7_LUMO_Energy_ev -5.096

PM7_COSMO_Area_square_ang 591.06

PM7_COSMO_Volue_cubic_ang 753.43

PM7_Electron_Affinity_ev 5.096

PM7_Ionization_Energy_ev 11.661

PM7_Energy_Gap_ev 6.565

PM7_Global_Hardness_ev 3.2825

PM7_Global_Softness_ev 0.30464584920030463

PM7_Chemical_Potential_ev -8.3785

PM7_Electronigativity_ev 8.3785

PM7_Back_Donation_Energy_ev -0.820625

PM7_Electrophilicity_ev 10.69295693069307

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-3-(4-aminophenyl)-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]propanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)Cc2ccc(cc2)N)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)Cc1ccc(cc1)N)NC(=O)Cc1ccccc1

InChI 1/C29H43N9O4/c30-15-5-4-9-23(36-25(39)18-19-7-2-1-3-8-19)27(41)38-24(17-20-11-13-21(31)14-12-20)28(42)37-22(26(32)40)10-6-16-35-29(33)34/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,30-31H2,(H2,32,40)(H,36,39)(H,37,42)(H,38,41)(H4,33,34,35)/p+2/fC29H45N9O4/h30,35-38H,32-34H2/q+2

InChI_3D 1S/C29H44N9O4/c30-15-5-4-9-23(36-25(39)18-19-7-2-1-3-8-19)27(41)38-24(17-20-11-13-21(31)14-12-20)28(42)37-22(26(32)40)10-6-16-35-29(33)34/h1-3,7-8,11-14,22-24,35H,4-6,9-10,15-18,30-31,33-34H2,(H2,32,40)(H,36,39)(H,37,42)(H,38,41)/p+1/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:1,2,3,20,21,22,4,5,23,24,6,7,8,9,25,26,19,18,10,11,12,27,29,28,13,14,16,15,17,34,31,32,30,33,38,35,36,37,39,40,42,41/E:(2,3)(7,8)(11,12)(13,14)(33,34)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;;s20;;s20;s22;s21;s22;s14s24;s15s19;s16s23;d17;s12;s14;s17;s25;s13s29;s15s27;s16s28;s17s26;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s30;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1355,10.2579,0;1.5995,10.2579,0;-.1355,11.2631,0;1.5995,11.2631,0;0,2.0104,0;.732,9.7604,0;.732,11.7708,0;0,4.0104,0;4.232,9.8764,0;2.732,8.0104,0;.866,6.5104,0;7.732,8.7425,0;0,3.0104,0;.732,8.0104,0;2.866,5.5104,0;3.866,5.5104,0;5.232,7.8764,0;1.866,5.5104,0;4.232,7.8764,0;4.866,5.5104,0;6.232,7.8764,0;4.232,8.8764,0;1.732,8.0104,0;.866,5.5104,0;7.232,9.6085,0;.732,12.7708,0;5.0981,10.3764,0;8.732,8.7425,0;5.866,5.5104,0;.866,4.5104,0;3.232,8.8764,0;1.732,7.0104,0;7.232,7.8764,0;-.866,4.5104,0;3.366,10.3764,0;3.232,7.1444,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5681,10.0073,0;2.0322,10.0073,0;-.5692,11.5118,0;2.0333,11.5118,0;-.5,3.0104,0;.5,3.0104,0;.732,7.5104,0;.232,8.0104,0;2.866,5.0104,0;2.866,6.0104,0;3.866,6.0104,0;3.866,5.0104,0;5.232,8.3764,0;5.232,7.3764,0;1.866,5.0104,0;1.866,6.0104,0;3.732,7.8764,0;4.232,7.3764,0;4.866,6.0104,0;4.866,5.0104,0;6.232,8.3764,0;6.232,7.3764,0;4.732,8.8764,0;1.732,8.5104,0;.366,5.5104,0;6.732,9.6085,0;.299,13.0208,0;1.1651,13.0208,0;5.5311,10.1264,0;5.0981,10.8764,0;8.982,8.3094,0;8.982,9.1755,0;5.866,6.0104,0;5.866,5.0104,0;1.299,4.2604,0;2.982,9.3094,0;2.1651,6.7604,0;7.482,7.4434,0;7.482,10.0415,0;6.366,5.5104,0;

Duplicates CHEMBL5191822_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p7.sdf

Formula	C₂₉H₄₅N₉O₄
MW	583.73
InChIKey	QOSJXGREABDKNM-FTTOADPGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	87
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.83
logP	2.5285
PSA	248.12
MR	163.152
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.87427
PM7_Total_Energy_ev	-7014.95007
PM7_Electronic_Energy_ev	-73754.57236
PM7_Dipole_Debye	27.09283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.661
PM7_LUMO_Energy_ev	-5.096
PM7_COSMO_Area_square_ang	591.06
PM7_COSMO_Volue_cubic_ang	753.43
PM7_Electron_Affinity_ev	5.096
PM7_Ionization_Energy_ev	11.661
PM7_Energy_Gap_ev	6.565
PM7_Global_Hardness_ev	3.2825
PM7_Global_Softness_ev	0.30464584920030463
PM7_Chemical_Potential_ev	-8.3785
PM7_Electronigativity_ev	8.3785
PM7_Back_Donation_Energy_ev	-0.820625
PM7_Electrophilicity_ev	10.69295693069307
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-3-(4-aminophenyl)-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]propanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)Cc2ccc(cc2)N)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)Cc1ccc(cc1)N)NC(=O)Cc1ccccc1
InChI	1/C29H43N9O4/c30-15-5-4-9-23(36-25(39)18-19-7-2-1-3-8-19)27(41)38-24(17-20-11-13-21(31)14-12-20)28(42)37-22(26(32)40)10-6-16-35-29(33)34/h1-3,7-8,11-14,22-24H,4-6,9-10,15-18,30-31H2,(H2,32,40)(H,36,39)(H,37,42)(H,38,41)(H4,33,34,35)/p+2/fC29H45N9O4/h30,35-38H,32-34H2/q+2
InChI_3D	1S/C29H44N9O4/c30-15-5-4-9-23(36-25(39)18-19-7-2-1-3-8-19)27(41)38-24(17-20-11-13-21(31)14-12-20)28(42)37-22(26(32)40)10-6-16-35-29(33)34/h1-3,7-8,11-14,22-24,35H,4-6,9-10,15-18,30-31,33-34H2,(H2,32,40)(H,36,39)(H,37,42)(H,38,41)/p+1/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:1,2,3,20,21,22,4,5,23,24,6,7,8,9,25,26,19,18,10,11,12,27,29,28,13,14,16,15,17,34,31,32,30,33,38,35,36,37,39,40,42,41/E:(2,3)(7,8)(11,12)(13,14)(33,34)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;s10s13;s11;;s20;;s20;s22;s21;s22;s14s24;s15s19;s16s23;d17;s12;s14;s17;s25;s13s29;s15s27;s16s28;s17s26;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s30;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1355,10.2579,0;1.5995,10.2579,0;-.1355,11.2631,0;1.5995,11.2631,0;0,2.0104,0;.732,9.7604,0;.732,11.7708,0;0,4.0104,0;4.232,9.8764,0;2.732,8.0104,0;.866,6.5104,0;7.732,8.7425,0;0,3.0104,0;.732,8.0104,0;2.866,5.5104,0;3.866,5.5104,0;5.232,7.8764,0;1.866,5.5104,0;4.232,7.8764,0;4.866,5.5104,0;6.232,7.8764,0;4.232,8.8764,0;1.732,8.0104,0;.866,5.5104,0;7.232,9.6085,0;.732,12.7708,0;5.0981,10.3764,0;8.732,8.7425,0;5.866,5.5104,0;.866,4.5104,0;3.232,8.8764,0;1.732,7.0104,0;7.232,7.8764,0;-.866,4.5104,0;3.366,10.3764,0;3.232,7.1444,0;0,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5681,10.0073,0;2.0322,10.0073,0;-.5692,11.5118,0;2.0333,11.5118,0;-.5,3.0104,0;.5,3.0104,0;.732,7.5104,0;.232,8.0104,0;2.866,5.0104,0;2.866,6.0104,0;3.866,6.0104,0;3.866,5.0104,0;5.232,8.3764,0;5.232,7.3764,0;1.866,5.0104,0;1.866,6.0104,0;3.732,7.8764,0;4.232,7.3764,0;4.866,6.0104,0;4.866,5.0104,0;6.232,8.3764,0;6.232,7.3764,0;4.732,8.8764,0;1.732,8.5104,0;.366,5.5104,0;6.732,9.6085,0;.299,13.0208,0;1.1651,13.0208,0;5.5311,10.1264,0;5.0981,10.8764,0;8.982,8.3094,0;8.982,9.1755,0;5.866,6.0104,0;5.866,5.0104,0;1.299,4.2604,0;2.982,9.3094,0;2.1651,6.7604,0;7.482,7.4434,0;7.482,10.0415,0;6.366,5.5104,0;
Duplicates	CHEMBL5191822_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191822_s0_p7.sdf