CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103085 (3182)

Formula C₃₀H₃₀Cl₂N₂O

MW 505.49

InChIKey IQJMZJZSQJQNCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 7.43

logP 7.5039

PSA 25.24

MR 151.462

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.90262

PM7_Total_Energy_ev -5291.52759

PM7_Electronic_Energy_ev -49927.15492

PM7_Dipole_Debye 5.64954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 511

PM7_COSMO_Volue_cubic_ang 612.15

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.5705

PM7_Electronigativity_ev 4.5705

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 2.6546537361799465

OPENEYE_Name 1-(4-benzyl-1-piperidyl)-3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propan-1-one

SMILES c1ccc(cc1)CC2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CCC(CC1)Cc1ccccc1)c(n2C)c1ccc(cc1)Cl

InChI 1/C30H30Cl2N2O/c1-33-28-13-11-25(32)20-27(28)26(30(33)23-7-9-24(31)10-8-23)12-14-29(35)34-17-15-22(16-18-34)19-21-5-3-2-4-6-21/h2-11,13,20,22H,12,14-19H2,1H3

InChI_3D 1S/C30H30Cl2N2O/c1-33-28-13-11-25(32)20-27(28)26(30(33)23-7-9-24(31)10-8-23)12-14-29(35)34-17-15-22(16-18-34)19-21-5-3-2-4-6-21/h2-11,13,20,22H,12,14-19H2,1H3

AuxInfo 1/0/N:27,1,2,3,6,7,4,5,9,10,11,29,8,30,22,23,24,25,28,12,15,26,14,18,19,16,13,17,21,20,34,35,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s12;s4d5;d6s7;s13;s8d13;s9d10;s11d12;s14d16;;;;s22;s23;s22s23;;s15s26;s16;s21s29;s17s20s27;s21s24s25;d21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:10.7707,-1.5612,0;10.7377,-2.5606,0;9.9248,-1.0279,0;4.7832,1.3699,0;4.7834,-.3651,0;9.8497,-3.0317,0;9.0367,-1.4989,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;8.9947,-2.5032,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;5.8983,-4.5368,0;6.2591,-2.8398,0;4.915,-4.3278,0;5.2759,-2.6307,0;6.5653,-3.7918,0;3.0028,2.268,0;8.1113,-2.9718,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;11.2125,-1.3269,0;11.1619,-2.8254,0;9.9434,-.5283,0;4.5326,1.8025,0;4.5327,-.7978,0;9.8332,-3.5314,0;8.6138,-1.2323,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;6.3228,-4.801,0;5.7114,-5.0006,0;6.277,-2.3401,0;6.7543,-2.7712,0;4.8986,-4.8275,0;4.4202,-4.3993,0;4.8529,-2.3641,0;5.4641,-2.1675,0;6.8735,-4.1855,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.3456,-3.4135,0;7.877,-2.53,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL103085

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103085.sdf

Formula	C₃₀H₃₀Cl₂N₂O
MW	505.49
InChIKey	IQJMZJZSQJQNCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	7.43
logP	7.5039
PSA	25.24
MR	151.462
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.90262
PM7_Total_Energy_ev	-5291.52759
PM7_Electronic_Energy_ev	-49927.15492
PM7_Dipole_Debye	5.64954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	511
PM7_COSMO_Volue_cubic_ang	612.15
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.5705
PM7_Electronigativity_ev	4.5705
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	2.6546537361799465
OPENEYE_Name	1-(4-benzyl-1-piperidyl)-3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propan-1-one
SMILES	c1ccc(cc1)CC2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CCC(CC1)Cc1ccccc1)c(n2C)c1ccc(cc1)Cl
InChI	1/C30H30Cl2N2O/c1-33-28-13-11-25(32)20-27(28)26(30(33)23-7-9-24(31)10-8-23)12-14-29(35)34-17-15-22(16-18-34)19-21-5-3-2-4-6-21/h2-11,13,20,22H,12,14-19H2,1H3
InChI_3D	1S/C30H30Cl2N2O/c1-33-28-13-11-25(32)20-27(28)26(30(33)23-7-9-24(31)10-8-23)12-14-29(35)34-17-15-22(16-18-34)19-21-5-3-2-4-6-21/h2-11,13,20,22H,12,14-19H2,1H3
AuxInfo	1/0/N:27,1,2,3,6,7,4,5,9,10,11,29,8,30,22,23,24,25,28,12,15,26,14,18,19,16,13,17,21,20,34,35,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s12;s4d5;d6s7;s13;s8d13;s9d10;s11d12;s14d16;;;;s22;s23;s22s23;;s15s26;s16;s21s29;s17s20s27;s21s24s25;d21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;/rC:10.7707,-1.5612,0;10.7377,-2.5606,0;9.9248,-1.0279,0;4.7832,1.3699,0;4.7834,-.3651,0;9.8497,-3.0317,0;9.0367,-1.4989,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;8.9947,-2.5032,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;5.8983,-4.5368,0;6.2591,-2.8398,0;4.915,-4.3278,0;5.2759,-2.6307,0;6.5653,-3.7918,0;3.0028,2.268,0;8.1113,-2.9718,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;11.2125,-1.3269,0;11.1619,-2.8254,0;9.9434,-.5283,0;4.5326,1.8025,0;4.5327,-.7978,0;9.8332,-3.5314,0;8.6138,-1.2323,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;6.3228,-4.801,0;5.7114,-5.0006,0;6.277,-2.3401,0;6.7543,-2.7712,0;4.8986,-4.8275,0;4.4202,-4.3993,0;4.8529,-2.3641,0;5.4641,-2.1675,0;6.8735,-4.1855,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.3456,-3.4135,0;7.877,-2.53,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL103085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103085.sdf