CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107678_p0 (8207)

Formula C₂₉H₃₁ClN₄O₂

MW 503.04

InChIKey WNYJACXWJDHSMQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.77

logP 4.0636

PSA 55.89

MR 153.586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.24944

PM7_Total_Energy_ev -5581.80706

PM7_Electronic_Energy_ev -55622.43075

PM7_Dipole_Debye 7.20387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 481.11

PM7_COSMO_Volue_cubic_ang 613.29

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.284189361827387

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

SMILES c1ccc(cc1)CNC(=O)C2Cc3ccccc3N2C(=O)CN4CCN(CC4)Cc5ccc(cc5)Cl

Canonical_SMILES O=C([C@@H]1Cc2c(N1C(=O)CN1CCN(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)/f/h31H

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)/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.4753,8.3978,0;-1.7647,7.2369,0;.868,1.5138,0;-1.1479,9.1448,0;-2.4373,7.9839,0;1.736,-.0012,0;-.7871,7.4477,0;5.396,-1.0937,0;1.736,1.0058,0;-2.1323,8.9417,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;-.118,6.7045,0;5.188,-.1156,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.98,.8625,0;3.8209,2.1496,0;4.2127,3.1892,0;-2.8015,9.6848,0;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;.0139,8.5011,0;-1.9185,6.7611,0;.868,2.0138,0;-.992,9.6199,0;-2.9261,7.8785,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;-.4895,6.3699,0;.2536,7.0391,0;4.6989,-.2196,0;5.677,-.0116,0;2.937,4.059,0;2.1939,3.3898,0;5.3515,1.1971,0;

Duplicates CHEMBL107678_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p0.sdf

Formula	C₂₉H₃₁ClN₄O₂
MW	503.04
InChIKey	WNYJACXWJDHSMQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.77
logP	4.0636
PSA	55.89
MR	153.586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.24944
PM7_Total_Energy_ev	-5581.80706
PM7_Electronic_Energy_ev	-55622.43075
PM7_Dipole_Debye	7.20387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	481.11
PM7_COSMO_Volue_cubic_ang	613.29
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.284189361827387
OPENEYE_Name	(2~{S})-~{N}-benzyl-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]indoline-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)C2Cc3ccccc3N2C(=O)CN4CCN(CC4)Cc5ccc(cc5)Cl
Canonical_SMILES	O=C([C@@H]1Cc2c(N1C(=O)CN1CCN(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)/f/h31H
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)/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.4753,8.3978,0;-1.7647,7.2369,0;.868,1.5138,0;-1.1479,9.1448,0;-2.4373,7.9839,0;1.736,-.0012,0;-.7871,7.4477,0;5.396,-1.0937,0;1.736,1.0058,0;-2.1323,8.9417,0;4.0289,1.1715,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;-.118,6.7045,0;5.188,-.1156,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.98,.8625,0;3.8209,2.1496,0;4.2127,3.1892,0;-2.8015,9.6848,0;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;.0139,8.5011,0;-1.9185,6.7611,0;.868,2.0138,0;-.992,9.6199,0;-2.9261,7.8785,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;-.4895,6.3699,0;.2536,7.0391,0;4.6989,-.2196,0;5.677,-.0116,0;2.937,4.059,0;2.1939,3.3898,0;5.3515,1.1971,0;
Duplicates	CHEMBL107678_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107678_p0.sdf