CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107678_p7 (8208)

Formula C₂₉H₃₂ClN₄O₂

MW 504.05

InChIKey WNYJACXWJDHSMQ-APEJDOFXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.77

logP 4.2778

PSA 57.09

MR 154.548

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.42223

PM7_Total_Energy_ev -5589.53235

PM7_Electronic_Energy_ev -56431.18607

PM7_Dipole_Debye 10.86459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.495

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 474.89

PM7_COSMO_Volue_cubic_ang 618.9

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 11.495

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -7.5165

PM7_Electronigativity_ev 7.5165

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 7.100386106572829

OPENEYE_Name (2~{S})-~{N}-benzyl-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]indoline-2-carboxamide

SMILES c1ccc(cc1)CNC(=O)C2Cc3ccccc3N2C(=O)C[NH+]4CCN(CC4)Cc5ccc(cc5)Cl

Canonical_SMILES O=C([C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(cc1)Cl)cccc2)NCc1ccccc1

InChI 1/C29H31ClN4O2/c30-25-12-10-23(11-13-25)20-32-14-16-33(17-15-32)21-28(35)34-26-9-5-4-8-24(26)18-27(34)29(36)31-19-22-6-2-1-3-7-22/h1-13,27H,14-21H2,(H,31,36)/p+1/fC29H32ClN4O2/h31,33H/q+1

InChI_3D 1S/C29H31ClN4O2/c30-25-12-10-23(11-13-25)20-32-14-16-33(17-15-32)21-28(35)34-26-9-5-4-8-24(26)18-27(34)29(36)31-19-22-6-2-1-3-7-22/h1-13,27H,14-21H2,(H,31,36)/p+1/t27-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,11,9,10,12,13,22,23,24,25,21,28,27,29,16,15,14,18,17,26,20,19,36,33,31,32,30,35,34/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;s9d10;d7s8;d11s14;s12d13;;;s14;;;s22;s23;s19s21;s15;s16;s20;s17s20s26;s22s23s27;s24s25s29;s19s28;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s33;s32;/rC:5.8141,-3.0601,0;;4.8621,-2.754,0;6.5592,-2.3931,0;0,1.0058,0;.868,-.4978,0;4.653,-1.7707,0;6.3501,-1.4099,0;.3787,9.5015,0;2.1128,9.5587,0;.868,1.5138,0;.3455,10.5062,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;5.396,-1.0937,0;1.736,1.0058,0;1.1958,11.0422,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;1.2951,8.0334,0;5.188,-.1156,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.98,.8625,0;3.8209,2.1496,0;4.2127,3.1892,0;1.1628,12.0417,0;5.9181,-3.5492,0;-.4327,-.2506,0;4.491,-3.0891,0;7.0345,-2.5483,0;-.4337,1.2545,0;.8677,-.9978,0;4.177,-1.6177,0;6.7226,-1.0764,0;-.0454,9.2367,0;2.5534,9.3225,0;.868,2.0138,0;-.0962,10.7404,0;2.5049,10.8263,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;1.7949,8.0499,0;.7954,8.0169,0;4.6989,-.2196,0;5.677,-.0116,0;2.1939,3.3898,0;2.937,4.059,0;5.3515,1.1971,0;1.0851,4.6321,0;

Duplicates CHEMBL107678_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p7.sdf

Formula	C₂₉H₃₂ClN₄O₂
MW	504.05
InChIKey	WNYJACXWJDHSMQ-APEJDOFXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.77
logP	4.2778
PSA	57.09
MR	154.548
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.42223
PM7_Total_Energy_ev	-5589.53235
PM7_Electronic_Energy_ev	-56431.18607
PM7_Dipole_Debye	10.86459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.495
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	474.89
PM7_COSMO_Volue_cubic_ang	618.9
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	11.495
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-7.5165
PM7_Electronigativity_ev	7.5165
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	7.100386106572829
OPENEYE_Name	(2~{S})-~{N}-benzyl-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]indoline-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)C2Cc3ccccc3N2C(=O)C[NH+]4CCN(CC4)Cc5ccc(cc5)Cl
Canonical_SMILES	O=C([C@@H]1Cc2c(N1C(=O)C[NH+]1CCN(CC1)Cc1ccc(cc1)Cl)cccc2)NCc1ccccc1
InChI	1/C29H31ClN4O2/c30-25-12-10-23(11-13-25)20-32-14-16-33(17-15-32)21-28(35)34-26-9-5-4-8-24(26)18-27(34)29(36)31-19-22-6-2-1-3-7-22/h1-13,27H,14-21H2,(H,31,36)/p+1/fC29H32ClN4O2/h31,33H/q+1
InChI_3D	1S/C29H31ClN4O2/c30-25-12-10-23(11-13-25)20-32-14-16-33(17-15-32)21-28(35)34-26-9-5-4-8-24(26)18-27(34)29(36)31-19-22-6-2-1-3-7-22/h1-13,27H,14-21H2,(H,31,36)/p+1/t27-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,11,9,10,12,13,22,23,24,25,21,28,27,29,16,15,14,18,17,26,20,19,36,33,31,32,30,35,34/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;s9d10;d7s8;d11s14;s12d13;;;s14;;;s22;s23;s19s21;s15;s16;s20;s17s20s26;s22s23s27;s24s25s29;s19s28;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s33;s32;/rC:5.8141,-3.0601,0;;4.8621,-2.754,0;6.5592,-2.3931,0;0,1.0058,0;.868,-.4978,0;4.653,-1.7707,0;6.3501,-1.4099,0;.3787,9.5015,0;2.1128,9.5587,0;.868,1.5138,0;.3455,10.5062,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;5.396,-1.0937,0;1.736,1.0058,0;1.1958,11.0422,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;1.2951,8.0334,0;5.188,-.1156,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.98,.8625,0;3.8209,2.1496,0;4.2127,3.1892,0;1.1628,12.0417,0;5.9181,-3.5492,0;-.4327,-.2506,0;4.491,-3.0891,0;7.0345,-2.5483,0;-.4337,1.2545,0;.8677,-.9978,0;4.177,-1.6177,0;6.7226,-1.0764,0;-.0454,9.2367,0;2.5534,9.3225,0;.868,2.0138,0;-.0962,10.7404,0;2.5049,10.8263,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;1.7949,8.0499,0;.7954,8.0169,0;4.6989,-.2196,0;5.677,-.0116,0;2.1939,3.3898,0;2.937,4.059,0;5.3515,1.1971,0;1.0851,4.6321,0;
Duplicates	CHEMBL107678_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p7.sdf