CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102382_p0 (2529)

Formula C₃₁H₃₂Cl₂N₄O₂

MW 563.53

InChIKey LXOXPXPXXNMFSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.28

logP 5.7677

PSA 48.79

MR 167.714

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.35469

PM7_Total_Energy_ev -6108.05552

PM7_Electronic_Energy_ev -58002.16192

PM7_Dipole_Debye 6.94388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 569.2

PM7_COSMO_Volue_cubic_ang 662.98

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.678186470737269

OPENEYE_Name 2-[4-[3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propanoyl]piperazin-1-yl]-~{N}-methyl-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)N(C(=O)CN2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl)C

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CCN(CC1)CC(=O)N(c1ccccc1)C)c(n2C)c1ccc(cc1)Cl

InChI 1/C31H32Cl2N4O2/c1-34(25-6-4-3-5-7-25)30(39)21-36-16-18-37(19-17-36)29(38)15-13-26-27-20-24(33)12-14-28(27)35(2)31(26)22-8-10-23(32)11-9-22/h3-12,14,20H,13,15-19,21H2,1-2H3

InChI_3D 1S/C31H32Cl2N4O2/c1-34(25-6-4-3-5-7-25)30(39)21-36-16-18-37(19-17-36)29(38)15-13-26-27-20-24(33)12-14-28(27)35(2)31(26)22-8-10-23(32)11-9-22/h3-12,14,20H,13,15-19,21H2,1-2H3

AuxInfo 1/0/N:28,27,1,2,3,7,8,4,5,9,10,11,29,6,30,25,26,23,24,12,31,14,18,19,17,15,13,16,21,22,20,38,39,35,32,34,33,36,37/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s13;s6d13;d7s8;s9d10;s11d12;s14d15;;;;;s23;s24;;;s15;s21s29;s22;s16s20s27;s21s23s24;s25s26s31;s17s22s28;d21;d22;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/rC:11.7749,-5.7847,0;11.1079,-6.5298,0;11.4687,-4.8327,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;10.1247,-6.3208,0;10.4855,-4.6237,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;9.8085,-5.3667,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;8.5214,-4.2076,0;4.9052,-4.3256,0;5.266,-2.6287,0;5.8883,-4.5346,0;6.2491,-2.8377,0;3.0028,2.268,0;8.1612,-5.9018,0;3.0028,-1.2636,0;3.3117,-2.2146,0;7.5432,-3.9997,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;8.8303,-5.1587,0;2.9515,-3.9088,0;9.1905,-3.4645,0;7.2962,.5025,0;-.8653,-.5013,0;12.264,-5.8887,0;11.2631,-7.0051,0;11.8038,-4.4617,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;9.7912,-6.6933,0;10.3324,-4.1477,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;4.4099,-4.3942,0;4.8873,-4.8253,0;5.4529,-2.165,0;4.8415,-2.3645,0;5.7001,-4.9978,0;6.3113,-4.8012,0;6.7439,-2.7663,0;6.2656,-2.338,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.5327,-6.2364,0;7.7896,-5.5672,0;7.8266,-6.2734,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.6472,-3.5106,0;7.4393,-4.4887,0;

Duplicates CHEMBL102382_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p0.sdf

Formula	C₃₁H₃₂Cl₂N₄O₂
MW	563.53
InChIKey	LXOXPXPXXNMFSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.28
logP	5.7677
PSA	48.79
MR	167.714
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.35469
PM7_Total_Energy_ev	-6108.05552
PM7_Electronic_Energy_ev	-58002.16192
PM7_Dipole_Debye	6.94388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	569.2
PM7_COSMO_Volue_cubic_ang	662.98
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.678186470737269
OPENEYE_Name	2-[4-[3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propanoyl]piperazin-1-yl]-~{N}-methyl-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)N(C(=O)CN2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CCN(CC1)CC(=O)N(c1ccccc1)C)c(n2C)c1ccc(cc1)Cl
InChI	1/C31H32Cl2N4O2/c1-34(25-6-4-3-5-7-25)30(39)21-36-16-18-37(19-17-36)29(38)15-13-26-27-20-24(33)12-14-28(27)35(2)31(26)22-8-10-23(32)11-9-22/h3-12,14,20H,13,15-19,21H2,1-2H3
InChI_3D	1S/C31H32Cl2N4O2/c1-34(25-6-4-3-5-7-25)30(39)21-36-16-18-37(19-17-36)29(38)15-13-26-27-20-24(33)12-14-28(27)35(2)31(26)22-8-10-23(32)11-9-22/h3-12,14,20H,13,15-19,21H2,1-2H3
AuxInfo	1/0/N:28,27,1,2,3,7,8,4,5,9,10,11,29,6,30,25,26,23,24,12,31,14,18,19,17,15,13,16,21,22,20,38,39,35,32,34,33,36,37/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s13;s6d13;d7s8;s9d10;s11d12;s14d15;;;;;s23;s24;;;s15;s21s29;s22;s16s20s27;s21s23s24;s25s26s31;s17s22s28;d21;d22;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/rC:11.7749,-5.7847,0;11.1079,-6.5298,0;11.4687,-4.8327,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;10.1247,-6.3208,0;10.4855,-4.6237,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;9.8085,-5.3667,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;8.5214,-4.2076,0;4.9052,-4.3256,0;5.266,-2.6287,0;5.8883,-4.5346,0;6.2491,-2.8377,0;3.0028,2.268,0;8.1612,-5.9018,0;3.0028,-1.2636,0;3.3117,-2.2146,0;7.5432,-3.9997,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;8.8303,-5.1587,0;2.9515,-3.9088,0;9.1905,-3.4645,0;7.2962,.5025,0;-.8653,-.5013,0;12.264,-5.8887,0;11.2631,-7.0051,0;11.8038,-4.4617,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;9.7912,-6.6933,0;10.3324,-4.1477,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;4.4099,-4.3942,0;4.8873,-4.8253,0;5.4529,-2.165,0;4.8415,-2.3645,0;5.7001,-4.9978,0;6.3113,-4.8012,0;6.7439,-2.7663,0;6.2656,-2.338,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.5327,-6.2364,0;7.7896,-5.5672,0;7.8266,-6.2734,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.6472,-3.5106,0;7.4393,-4.4887,0;
Duplicates	CHEMBL102382_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102382_p0.sdf