CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103367_p7 (3473)

Formula C₂₉H₃₀Cl₂N₃O

MW 507.48

InChIKey YAKMMNSOJKYUEW-JMDUFTOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.01

logP 6.5191

PSA 29.68

MR 154.429

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.34436

PM7_Total_Energy_ev -5347.87407

PM7_Electronic_Energy_ev -50047.15819

PM7_Dipole_Debye 20.75692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev -4.058

PM7_COSMO_Area_square_ang 515.96

PM7_COSMO_Volue_cubic_ang 610.38

PM7_Electron_Affinity_ev 4.058

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 6.216

PM7_Global_Hardness_ev 3.108

PM7_Global_Softness_ev 0.32175032175032175

PM7_Chemical_Potential_ev -7.166

PM7_Electronigativity_ev 7.166

PM7_Back_Donation_Energy_ev -0.777

PM7_Electrophilicity_ev 8.261189832689833

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

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)Cc1ccccc1)c(n2C)c1ccc(cc1)Cl

InChI 1/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3/p+1/fC29H30Cl2N3O/h33H/q+1

InChI_3D 1S/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3/p+1

AuxInfo 1/1/N:26,1,2,3,6,7,4,5,9,10,11,27,8,29,24,25,22,23,12,28,15,14,18,19,16,13,17,21,20,34,35,30,32,31,33/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s12;s4d5;d6s7;s13;s8d13;s9d10;s11d12;s14d16;;;;s22;s23;;s16;s15;s21s27;s17s20s26;s21s22s23;s24s25s28;d21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:10.7641,-1.549,0;10.734,-2.5485,0;9.9166,-1.0181,0;4.7832,1.3699,0;4.7834,-.3651,0;9.8473,-3.0221,0;9.0299,-1.4917,0;.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;8.9908,-2.4961,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;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;8.1087,-2.9672,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;11.2051,-1.3134,0;11.1589,-2.8121,0;9.9338,-.5184,0;4.5326,1.8025,0;4.5327,-.7978,0;9.8323,-3.5219,0;8.6062,-1.2263,0;.868,2.0138,0;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;8.3443,-3.4083,0;7.8731,-2.5262,0;2.8362,-2.3691,0;3.7873,-2.0602,0;6.8722,-4.1863,0;

Duplicates CHEMBL103367_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p7.sdf

Formula	C₂₉H₃₀Cl₂N₃O
MW	507.48
InChIKey	YAKMMNSOJKYUEW-JMDUFTOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.01
logP	6.5191
PSA	29.68
MR	154.429
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.34436
PM7_Total_Energy_ev	-5347.87407
PM7_Electronic_Energy_ev	-50047.15819
PM7_Dipole_Debye	20.75692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	-4.058
PM7_COSMO_Area_square_ang	515.96
PM7_COSMO_Volue_cubic_ang	610.38
PM7_Electron_Affinity_ev	4.058
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	6.216
PM7_Global_Hardness_ev	3.108
PM7_Global_Softness_ev	0.32175032175032175
PM7_Chemical_Potential_ev	-7.166
PM7_Electronigativity_ev	7.166
PM7_Back_Donation_Energy_ev	-0.777
PM7_Electrophilicity_ev	8.261189832689833
OPENEYE_Name	1-(4-benzylpiperazin-4-ium-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methyl-indol-3-yl]propan-1-one
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)CCc3c4cc(ccc4n(c3c5ccc(cc5)Cl)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(CCC(=O)N1CC[NH+](CC1)Cc1ccccc1)c(n2C)c1ccc(cc1)Cl
InChI	1/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3/p+1/fC29H30Cl2N3O/h33H/q+1
InChI_3D	1S/C29H29Cl2N3O/c1-32-27-13-11-24(31)19-26(27)25(29(32)22-7-9-23(30)10-8-22)12-14-28(35)34-17-15-33(16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19H,12,14-18,20H2,1H3/p+1
AuxInfo	1/1/N:26,1,2,3,6,7,4,5,9,10,11,27,8,29,24,25,22,23,12,28,15,14,18,19,16,13,17,21,20,34,35,30,32,31,33/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s12;s4d5;d6s7;s13;s8d13;s9d10;s11d12;s14d16;;;;s22;s23;;s16;s15;s21s27;s17s20s26;s21s22s23;s24s25s28;d21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:10.7641,-1.549,0;10.734,-2.5485,0;9.9166,-1.0181,0;4.7832,1.3699,0;4.7834,-.3651,0;9.8473,-3.0221,0;9.0299,-1.4917,0;.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;8.9908,-2.4961,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;3.6207,-3.1657,0;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;8.1087,-2.9672,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;6.5651,-3.7917,0;2.9515,-3.9088,0;7.2962,.5025,0;-.8653,-.5013,0;11.2051,-1.3134,0;11.1589,-2.8121,0;9.9338,-.5184,0;4.5326,1.8025,0;4.5327,-.7978,0;9.8323,-3.5219,0;8.6062,-1.2263,0;.868,2.0138,0;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;8.3443,-3.4083,0;7.8731,-2.5262,0;2.8362,-2.3691,0;3.7873,-2.0602,0;6.8722,-4.1863,0;
Duplicates	CHEMBL103367_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103367_p7.sdf