CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108364_p7 (8935)

Formula C₃₇H₄₄Cl₂N₆O₃

MW 691.7

InChIKey PAHVPEPWQTXJBD-SCKIUPAQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 3.3385

PSA 120.97

MR 204.54

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 270.5197

PM7_Total_Energy_ev -7661.01837

PM7_Electronic_Energy_ev -89574.34312

PM7_Dipole_Debye 41.82698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.328

PM7_LUMO_Energy_ev -5.863

PM7_COSMO_Area_square_ang 616.67

PM7_COSMO_Volue_cubic_ang 836.73

PM7_Electron_Affinity_ev 5.863

PM7_Ionization_Energy_ev 12.328

PM7_Energy_Gap_ev 6.465

PM7_Global_Hardness_ev 3.2325

PM7_Global_Softness_ev 0.30935808197989173

PM7_Chemical_Potential_ev -9.0955

PM7_Electronigativity_ev 9.0955

PM7_Back_Donation_Energy_ev -0.808125

PM7_Electrophilicity_ev 12.79630630317092

OPENEYE_Name [1-[(2~{R})-2-azaniumyl-3-(1~{H}-indol-3-yl)propanoyl]-4-piperidyl]-[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCC(CC3)[NH2+]CC(=O)N4CCN(CC4c5ccc(c(c5)Cl)Cl)C(=O)c6cc(cc(c6)C)C)[NH3+]

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)C[NH2+][C@@H]1CCN(CC1)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)[NH3+]

InChI 1/C37H42Cl2N6O3/c1-23-15-24(2)17-26(16-23)36(47)44-13-14-45(34(22-44)25-7-8-30(38)31(39)18-25)35(46)21-41-28-9-11-43(12-10-28)37(48)32(40)19-27-20-42-33-6-4-3-5-29(27)33/h3-8,15-18,20,28,32,34,41-42H,9-14,19,21-22,40H2,1-2H3/p+2/fC37H44Cl2N6O3/h40-41H/q+2

InChI_3D 1S/C37H42Cl2N6O3/c1-23-15-24(2)17-26(16-23)36(47)44-13-14-45(34(22-44)25-7-8-30(38)31(39)18-25)35(46)21-41-28-9-11-43(12-10-28)37(48)32(40)19-27-20-42-33-6-4-3-5-29(27)33/h3-8,15-18,20,28,32,34,41-42H,9-14,19,21-22,40H2,1-2H3/p+2/t32-,34+/m1/s1

AuxInfo 1/1/N:33,34,1,2,3,5,4,6,24,25,26,27,28,29,10,7,8,9,35,11,36,30,15,16,14,13,17,32,12,19,20,37,18,31,22,21,23,47,48,42,43,38,40,39,41,45,44,46/E:(1,2)(9,10)(11,12)(16,17)(23,24)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;;d3;d7s8;s4d9;s7d10;d8s10;d11s12;d5s12;s6;s9d19;s13;;;;;s24;s25;;s28;;s14s30;s24s25;s15;s16;s17;s22;s23s35;s11s18;s21s28s30;s23s26s27;s22s29s31;s37;s32s36;d21;d22;d23;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s42;s42;s43;s42;s43;/rC:;0,1.0058,0;.868,-.4978,0;13.7688,-1.012,0;.868,1.5138,0;14.4434,-.2737,0;14.0607,-6.444,0;12.3266,-6.3843,0;12.4845,.1548,0;13.1418,-7.9159,0;3.2858,.5023,0;1.736,-.0012,0;13.214,-5.912,0;12.791,-.8026,0;14.0292,-7.4436,0;12.2861,-7.3886,0;2.6938,-.3125,0;1.736,1.0058,0;14.137,.6837,0;13.156,.9028,0;13.2768,-4.1631,0;9.8781,-2.0346,0;3.6207,-3.1657,0;5.8983,-4.5368,0;6.2591,-2.8398,0;4.915,-4.3278,0;5.2759,-2.6307,0;11.5472,-4.1034,0;10.6954,-3.5699,0;12.468,-2.6331,0;11.6162,-2.0996,0;6.5653,-3.7918,0;14.8782,-7.9719,0;11.4033,-7.8585,0;3.0028,-1.2636,0;8.9947,-2.5032,0;3.3117,-2.2146,0;2.6938,1.3169,0;12.4293,-3.6324,0;4.5988,-3.3737,0;10.7256,-2.5654,0;2.3607,-2.5236,0;8.1113,-2.9718,0;14.1602,-3.6946,0;9.9141,-1.0353,0;2.9515,-3.9088,0;14.8115,1.4219,0;12.8511,1.8552,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;13.9212,-1.4882,0;.868,2.0138,0;14.9318,-.3805,0;14.5021,-6.2091,0;11.9033,-6.1183,0;11.9956,.2594,0;13.1261,-8.4156,0;3.7858,.5023,0;6.3228,-4.801,0;5.7114,-5.0006,0;6.277,-2.3401,0;6.7543,-2.7712,0;4.8986,-4.8275,0;4.4202,-4.3993,0;4.8529,-2.3641,0;5.4641,-2.1675,0;11.8553,-4.4971,0;11.2126,-4.4749,0;10.5085,-4.0337,0;10.206,-3.4673,0;12.6562,-2.1699,0;12.9568,-2.7385,0;11.3102,-1.7041,0;6.8735,-4.1855,0;15.1424,-7.5474,0;14.6141,-8.3964,0;15.3027,-8.2361,0;11.1684,-7.4171,0;11.6383,-8.2999,0;10.962,-8.0934,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.229,-2.9449,0;8.7604,-2.0615,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.5152,-2.9992,0;2.2062,-2.0481,0;7.877,-2.53,0;1.8851,-2.6781,0;8.3456,-3.4135,0;

Duplicates CHEMBL108364_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p7.sdf

Formula	C₃₇H₄₄Cl₂N₆O₃
MW	691.7
InChIKey	PAHVPEPWQTXJBD-SCKIUPAQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	3.3385
PSA	120.97
MR	204.54
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	270.5197
PM7_Total_Energy_ev	-7661.01837
PM7_Electronic_Energy_ev	-89574.34312
PM7_Dipole_Debye	41.82698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.328
PM7_LUMO_Energy_ev	-5.863
PM7_COSMO_Area_square_ang	616.67
PM7_COSMO_Volue_cubic_ang	836.73
PM7_Electron_Affinity_ev	5.863
PM7_Ionization_Energy_ev	12.328
PM7_Energy_Gap_ev	6.465
PM7_Global_Hardness_ev	3.2325
PM7_Global_Softness_ev	0.30935808197989173
PM7_Chemical_Potential_ev	-9.0955
PM7_Electronigativity_ev	9.0955
PM7_Back_Donation_Energy_ev	-0.808125
PM7_Electrophilicity_ev	12.79630630317092
OPENEYE_Name	[1-[(2~{R})-2-azaniumyl-3-(1~{H}-indol-3-yl)propanoyl]-4-piperidyl]-[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCC(CC3)[NH2+]CC(=O)N4CCN(CC4c5ccc(c(c5)Cl)Cl)C(=O)c6cc(cc(c6)C)C)[NH3+]
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)C[NH2+][C@@H]1CCN(CC1)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C37H42Cl2N6O3/c1-23-15-24(2)17-26(16-23)36(47)44-13-14-45(34(22-44)25-7-8-30(38)31(39)18-25)35(46)21-41-28-9-11-43(12-10-28)37(48)32(40)19-27-20-42-33-6-4-3-5-29(27)33/h3-8,15-18,20,28,32,34,41-42H,9-14,19,21-22,40H2,1-2H3/p+2/fC37H44Cl2N6O3/h40-41H/q+2
InChI_3D	1S/C37H42Cl2N6O3/c1-23-15-24(2)17-26(16-23)36(47)44-13-14-45(34(22-44)25-7-8-30(38)31(39)18-25)35(46)21-41-28-9-11-43(12-10-28)37(48)32(40)19-27-20-42-33-6-4-3-5-29(27)33/h3-8,15-18,20,28,32,34,41-42H,9-14,19,21-22,40H2,1-2H3/p+2/t32-,34+/m1/s1
AuxInfo	1/1/N:33,34,1,2,3,5,4,6,24,25,26,27,28,29,10,7,8,9,35,11,36,30,15,16,14,13,17,32,12,19,20,37,18,31,22,21,23,47,48,42,43,38,40,39,41,45,44,46/E:(1,2)(9,10)(11,12)(16,17)(23,24)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;;d3;d7s8;s4d9;s7d10;d8s10;d11s12;d5s12;s6;s9d19;s13;;;;;s24;s25;;s28;;s14s30;s24s25;s15;s16;s17;s22;s23s35;s11s18;s21s28s30;s23s26s27;s22s29s31;s37;s32s36;d21;d22;d23;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s38;s42;s42;s43;s42;s43;/rC:;0,1.0058,0;.868,-.4978,0;13.7688,-1.012,0;.868,1.5138,0;14.4434,-.2737,0;14.0607,-6.444,0;12.3266,-6.3843,0;12.4845,.1548,0;13.1418,-7.9159,0;3.2858,.5023,0;1.736,-.0012,0;13.214,-5.912,0;12.791,-.8026,0;14.0292,-7.4436,0;12.2861,-7.3886,0;2.6938,-.3125,0;1.736,1.0058,0;14.137,.6837,0;13.156,.9028,0;13.2768,-4.1631,0;9.8781,-2.0346,0;3.6207,-3.1657,0;5.8983,-4.5368,0;6.2591,-2.8398,0;4.915,-4.3278,0;5.2759,-2.6307,0;11.5472,-4.1034,0;10.6954,-3.5699,0;12.468,-2.6331,0;11.6162,-2.0996,0;6.5653,-3.7918,0;14.8782,-7.9719,0;11.4033,-7.8585,0;3.0028,-1.2636,0;8.9947,-2.5032,0;3.3117,-2.2146,0;2.6938,1.3169,0;12.4293,-3.6324,0;4.5988,-3.3737,0;10.7256,-2.5654,0;2.3607,-2.5236,0;8.1113,-2.9718,0;14.1602,-3.6946,0;9.9141,-1.0353,0;2.9515,-3.9088,0;14.8115,1.4219,0;12.8511,1.8552,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;13.9212,-1.4882,0;.868,2.0138,0;14.9318,-.3805,0;14.5021,-6.2091,0;11.9033,-6.1183,0;11.9956,.2594,0;13.1261,-8.4156,0;3.7858,.5023,0;6.3228,-4.801,0;5.7114,-5.0006,0;6.277,-2.3401,0;6.7543,-2.7712,0;4.8986,-4.8275,0;4.4202,-4.3993,0;4.8529,-2.3641,0;5.4641,-2.1675,0;11.8553,-4.4971,0;11.2126,-4.4749,0;10.5085,-4.0337,0;10.206,-3.4673,0;12.6562,-2.1699,0;12.9568,-2.7385,0;11.3102,-1.7041,0;6.8735,-4.1855,0;15.1424,-7.5474,0;14.6141,-8.3964,0;15.3027,-8.2361,0;11.1684,-7.4171,0;11.6383,-8.2999,0;10.962,-8.0934,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.229,-2.9449,0;8.7604,-2.0615,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.5152,-2.9992,0;2.2062,-2.0481,0;7.877,-2.53,0;1.8851,-2.6781,0;8.3456,-3.4135,0;
Duplicates	CHEMBL108364_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p7.sdf