CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106440_p0 (6788)

Formula C₃₀H₃₀Cl₂N₄O₂

MW 549.5

InChIKey RVQWQAUTXDWGGP-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.07

logP 5.8164

PSA 57.58

MR 162.813

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.01174

PM7_Total_Energy_ev -5958.60392

PM7_Electronic_Energy_ev -55683.85829

PM7_Dipole_Debye 5.13443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 553.77

PM7_COSMO_Volue_cubic_ang 643.78

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.792920078035052

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

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

Canonical_SMILES O=C(Nc1ccccc1)CN1CCN(CC1)C(=O)CCc1c(c2ccc(cc2)Cl)n(c2c1cc(Cl)cc2)C

InChI 1/C30H30Cl2N4O2/c1-34-27-13-11-23(32)19-26(27)25(30(34)21-7-9-22(31)10-8-21)12-14-29(38)36-17-15-35(16-18-36)20-28(37)33-24-5-3-2-4-6-24/h2-11,13,19H,12,14-18,20H2,1H3,(H,33,37)/f/h33H

InChI_3D 1S/C30H30Cl2N4O2/c1-34-27-13-11-23(32)19-26(27)25(30(34)21-7-9-22(31)10-8-21)12-14-29(38)36-17-15-35(16-18-36)20-28(37)33-24-5-3-2-4-6-24/h2-11,13,19H,12,14-18,20H2,1H3,(H,33,37)

AuxInfo 1/1/N:27,1,2,3,7,8,4,5,9,10,11,28,6,29,25,26,23,24,12,30,14,18,19,17,15,13,16,22,21,20,37,38,34,31,33,32,36,35/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s13;s6d13;d7s8;s9d10;s11d12;s14d15;;;;;s23;s24;;s15;s21s28;s22;s16s20s27;s21s23s24;s25s26s30;s17s22;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;s29;s29;s30;s30;s34;/rC:12.1351,-4.0906,0;11.4681,-4.8356,0;11.8289,-3.1386,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;10.4849,-4.6266,0;10.8457,-2.9295,0;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;10.1687,-3.6725,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;8.5214,-4.2076,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;3.0028,2.268,0;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;9.1905,-3.4645,0;2.9515,-3.9088,0;8.8303,-5.1587,0;7.2962,.5025,0;-.8653,-.5013,0;12.6242,-4.1945,0;11.6233,-5.3109,0;12.164,-2.7675,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;10.1514,-4.9991,0;10.6926,-2.4535,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;4.8415,-2.3645,0;5.4529,-2.165,0;4.8873,-4.8253,0;4.4099,-4.3942,0;6.2656,-2.338,0;6.7439,-2.7663,0;6.3113,-4.8012,0;5.7001,-4.9978,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.4393,-4.4887,0;7.6472,-3.5106,0;9.0361,-2.989,0;

Duplicates CHEMBL106440_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p0.sdf

Formula	C₃₀H₃₀Cl₂N₄O₂
MW	549.5
InChIKey	RVQWQAUTXDWGGP-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.07
logP	5.8164
PSA	57.58
MR	162.813
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.01174
PM7_Total_Energy_ev	-5958.60392
PM7_Electronic_Energy_ev	-55683.85829
PM7_Dipole_Debye	5.13443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	553.77
PM7_COSMO_Volue_cubic_ang	643.78
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.792920078035052
OPENEYE_Name	2-[4-[3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propanoyl]piperazin-1-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)CN2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl
Canonical_SMILES	O=C(Nc1ccccc1)CN1CCN(CC1)C(=O)CCc1c(c2ccc(cc2)Cl)n(c2c1cc(Cl)cc2)C
InChI	1/C30H30Cl2N4O2/c1-34-27-13-11-23(32)19-26(27)25(30(34)21-7-9-22(31)10-8-21)12-14-29(38)36-17-15-35(16-18-36)20-28(37)33-24-5-3-2-4-6-24/h2-11,13,19H,12,14-18,20H2,1H3,(H,33,37)/f/h33H
InChI_3D	1S/C30H30Cl2N4O2/c1-34-27-13-11-23(32)19-26(27)25(30(34)21-7-9-22(31)10-8-21)12-14-29(38)36-17-15-35(16-18-36)20-28(37)33-24-5-3-2-4-6-24/h2-11,13,19H,12,14-18,20H2,1H3,(H,33,37)
AuxInfo	1/1/N:27,1,2,3,7,8,4,5,9,10,11,28,6,29,25,26,23,24,12,30,14,18,19,17,15,13,16,22,21,20,37,38,34,31,33,32,36,35/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s12;s4d5;s13;s6d13;d7s8;s9d10;s11d12;s14d15;;;;;s23;s24;;s15;s21s28;s22;s16s20s27;s21s23s24;s25s26s30;s17s22;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;s29;s29;s30;s30;s34;/rC:12.1351,-4.0906,0;11.4681,-4.8356,0;11.8289,-3.1386,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;10.4849,-4.6266,0;10.8457,-2.9295,0;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;10.1687,-3.6725,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;8.5214,-4.2076,0;5.266,-2.6287,0;4.9052,-4.3256,0;6.2491,-2.8377,0;5.8883,-4.5346,0;3.0028,2.268,0;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;9.1905,-3.4645,0;2.9515,-3.9088,0;8.8303,-5.1587,0;7.2962,.5025,0;-.8653,-.5013,0;12.6242,-4.1945,0;11.6233,-5.3109,0;12.164,-2.7675,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;10.1514,-4.9991,0;10.6926,-2.4535,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;4.8415,-2.3645,0;5.4529,-2.165,0;4.8873,-4.8253,0;4.4099,-4.3942,0;6.2656,-2.338,0;6.7439,-2.7663,0;6.3113,-4.8012,0;5.7001,-4.9978,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;7.4393,-4.4887,0;7.6472,-3.5106,0;9.0361,-2.989,0;
Duplicates	CHEMBL106440_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106440_p0.sdf