CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108364_p0 (8934)

Formula C₃₇H₄₂Cl₂N₆O₃

MW 689.68

InChIKey PAHVPEPWQTXJBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 6.1727

PSA 114.77

MR 202.024

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.54449

PM7_Total_Energy_ev -7648.65225

PM7_Electronic_Energy_ev -82790.83226

PM7_Dipole_Debye 2.77578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 660.29

PM7_COSMO_Volue_cubic_ang 818.68

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.7240633507853405

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

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

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

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

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/t32-,34+/m1/s1

AuxInfo 1/0/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)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;4.534,-9.2561,0;.868,1.5138,0;3.8637,-9.9983,0;11.2563,-10.1335,0;11.0158,-8.4151,0;5.825,-10.4154,0;12.6241,-9.0659,0;3.2858,.5023,0;1.736,-.0012,0;10.6387,-9.3469,0;5.5131,-9.4598,0;12.2471,-9.9977,0;12.0104,-8.2699,0;2.6938,-.3125,0;1.736,1.0058,0;4.1757,-10.9538,0;5.1579,-11.1672,0;8.906,-9.5921,0;6.4342,-6.4343,0;3.6207,-3.1657,0;6.2591,-2.8398,0;5.8983,-4.5368,0;5.2759,-2.6307,0;4.915,-4.3278,0;8.6659,-7.8781,0;8.0464,-7.0867,0;7.2999,-8.9474,0;6.6803,-8.156,0;6.5653,-3.7918,0;12.8612,-10.787,0;12.3855,-7.3429,0;3.0028,-1.2636,0;6.8079,-5.5067,0;3.3117,-2.2146,0;2.6938,1.3169,0;8.2896,-8.8046,0;4.5988,-3.3737,0;7.0506,-7.2217,0;2.3607,-2.5236,0;7.1817,-4.5792,0;8.5322,-10.5196,0;5.444,-6.5743,0;2.9515,-3.9088,0;3.5054,-11.6959,0;5.4683,-12.1179,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.3788,-8.7808,0;.868,2.0138,0;3.3747,-9.8943,0;11.0687,-10.597,0;10.707,-8.0219,0;6.3145,-10.5172,0;13.1195,-8.9981,0;3.7858,.5023,0;6.7543,-2.7712,0;6.277,-2.3401,0;5.7114,-5.0006,0;6.3228,-4.801,0;5.4641,-2.1675,0;4.8529,-2.3641,0;4.4202,-4.3993,0;4.8986,-4.8275,0;9.0897,-8.1435,0;9.0005,-7.5066,0;8.4881,-6.8524,0;7.8933,-6.6107,0;6.8588,-9.183,0;7.4557,-9.4225,0;6.2551,-7.893,0;7.007,-3.5575,0;12.4665,-11.094,0;13.2558,-10.4799,0;13.1682,-11.1816,0;11.922,-7.1554,0;12.849,-7.5305,0;12.573,-6.8794,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.2717,-5.6936,0;6.3442,-5.3199,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;7.6767,-4.5092,0;

Duplicates CHEMBL108364_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p0.sdf

Formula	C₃₇H₄₂Cl₂N₆O₃
MW	689.68
InChIKey	PAHVPEPWQTXJBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	6.1727
PSA	114.77
MR	202.024
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.54449
PM7_Total_Energy_ev	-7648.65225
PM7_Electronic_Energy_ev	-82790.83226
PM7_Dipole_Debye	2.77578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	660.29
PM7_COSMO_Volue_cubic_ang	818.68
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.7240633507853405
OPENEYE_Name	(2~{R})-2-amino-1-[4-[[2-[(2~{R})-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxo-ethyl]amino]-1-piperidyl]-3-(1~{H}-indol-3-yl)propan-1-one
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCC(CC3)NCC(=O)N4CCN(CC4c5ccc(c(c5)Cl)Cl)C(=O)c6cc(cc(c6)C)C)N
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CCN([C@@H](C1)c1ccc(c(c1)Cl)Cl)C(=O)CN[C@@H]1CCN(CC1)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
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
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/t32-,34+/m1/s1
AuxInfo	1/0/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)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;4.534,-9.2561,0;.868,1.5138,0;3.8637,-9.9983,0;11.2563,-10.1335,0;11.0158,-8.4151,0;5.825,-10.4154,0;12.6241,-9.0659,0;3.2858,.5023,0;1.736,-.0012,0;10.6387,-9.3469,0;5.5131,-9.4598,0;12.2471,-9.9977,0;12.0104,-8.2699,0;2.6938,-.3125,0;1.736,1.0058,0;4.1757,-10.9538,0;5.1579,-11.1672,0;8.906,-9.5921,0;6.4342,-6.4343,0;3.6207,-3.1657,0;6.2591,-2.8398,0;5.8983,-4.5368,0;5.2759,-2.6307,0;4.915,-4.3278,0;8.6659,-7.8781,0;8.0464,-7.0867,0;7.2999,-8.9474,0;6.6803,-8.156,0;6.5653,-3.7918,0;12.8612,-10.787,0;12.3855,-7.3429,0;3.0028,-1.2636,0;6.8079,-5.5067,0;3.3117,-2.2146,0;2.6938,1.3169,0;8.2896,-8.8046,0;4.5988,-3.3737,0;7.0506,-7.2217,0;2.3607,-2.5236,0;7.1817,-4.5792,0;8.5322,-10.5196,0;5.444,-6.5743,0;2.9515,-3.9088,0;3.5054,-11.6959,0;5.4683,-12.1179,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.3788,-8.7808,0;.868,2.0138,0;3.3747,-9.8943,0;11.0687,-10.597,0;10.707,-8.0219,0;6.3145,-10.5172,0;13.1195,-8.9981,0;3.7858,.5023,0;6.7543,-2.7712,0;6.277,-2.3401,0;5.7114,-5.0006,0;6.3228,-4.801,0;5.4641,-2.1675,0;4.8529,-2.3641,0;4.4202,-4.3993,0;4.8986,-4.8275,0;9.0897,-8.1435,0;9.0005,-7.5066,0;8.4881,-6.8524,0;7.8933,-6.6107,0;6.8588,-9.183,0;7.4557,-9.4225,0;6.2551,-7.893,0;7.007,-3.5575,0;12.4665,-11.094,0;13.2558,-10.4799,0;13.1682,-11.1816,0;11.922,-7.1554,0;12.849,-7.5305,0;12.573,-6.8794,0;3.4783,-1.1091,0;2.5272,-1.4181,0;7.2717,-5.6936,0;6.3442,-5.3199,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;7.6767,-4.5092,0;
Duplicates	CHEMBL108364_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108364_p0.sdf