CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101061_m2 (1129)

Formula C₂₇H₂₇ClN₃O

MW 444.98

InChIKey BOBFXPYGHIPZDA-IDPYTUKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 6.1428

PSA 52.95

MR 130.001

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.91371

PM7_Total_Energy_ev -4794.97277

PM7_Electronic_Energy_ev -45102.95902

PM7_Dipole_Debye 3.52315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.965

PM7_LUMO_Energy_ev -3.741

PM7_COSMO_Area_square_ang 437.61

PM7_COSMO_Volue_cubic_ang 551.2

PM7_Electron_Affinity_ev 3.741

PM7_Ionization_Energy_ev 11.965

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -7.853

PM7_Electronigativity_ev 7.853

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 7.4987365029182875

OPENEYE_Name 4-[3-[(2-chlorophenyl)methyl]-2-methyl-imidazol-3-ium-1-yl]-2,2-diphenyl-butanamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)Cc4ccccc4Cl

Canonical_SMILES Clc1ccccc1Cn1ccn(c1C)CCC(c1ccccc1)(c1ccccc1)C(=O)N

InChI 1/C27H26ClN3O/c1-21-30(18-19-31(21)20-22-10-8-9-15-25(22)28)17-16-27(26(29)32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,18-19H,16-17,20H2,1H3,(H-,29,32)/p+1/fC27H27ClN3O/h29H2/q+1

InChI_3D 1S/C27H27ClN3O/c1-21-30(18-19-31(21)20-22-10-8-9-15-25(22)28)17-16-27(26(29)32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,18-19H,16-17,20H2,1H3,(H2,29,32)

AuxInfo 1/5/N:23,1,2,3,4,5,6,7,8,13,9,10,11,12,14,25,26,15,16,24,21,19,17,18,20,22,27,32,30,28,29,31/E:(2,3)(4,5,6,7)(11,12,13,14)(23,24)/F:m/E:m/CRV:31+1,32-1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;d15;d9s10;d11s12;d13;d14s19;;;s21;s19;;s25;s17s18s22s25;s15s21s26;s16d21s24;s22;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s30;/rC:5.8067,-.2222,0;4.9688,-5.4738,0;5.913,-1.2166,0;4.8948,.1882,0;3.9744,-5.5801,0;5.3793,-4.5619,0;-.3767,5.0413,0;.4856,5.5477,0;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;-.3751,4.0413,0;1.3584,5.049,0;;-.3065,.9519,0;4.1789,-1.4021,0;3.789,-3.846,0;.4976,3.5426,0;1.3688,4.0439,0;1.3131,.9519,0;1.9523,-3.0159,0;2.2646,1.2597,0;.4992,2.5426,0;2.1751,-1.6194,0;1.5883,-.8097,0;2.762,-2.4291,0;1.0014,0,0;.5007,1.5426,0;1.0392,-2.6081,0;2.0557,-4.0106,0;2.2371,3.5478,0;6.2116,.0712,0;5.2622,-5.8787,0;6.3698,-1.4198,0;4.8438,.6856,0;3.7712,-6.0369,0;5.8766,-4.5109,0;-.8108,5.2894,0;.4827,6.0477,0;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;-.8074,3.79,0;1.7895,5.3022,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;.6344,-2.9016,0;.9875,-2.1108,0;

Duplicates CHEMBL101061_m2;CHEMBL1179810

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101061_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101061_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101061_m2.sdf

Formula	C₂₇H₂₇ClN₃O
MW	444.98
InChIKey	BOBFXPYGHIPZDA-IDPYTUKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	6.1428
PSA	52.95
MR	130.001
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.91371
PM7_Total_Energy_ev	-4794.97277
PM7_Electronic_Energy_ev	-45102.95902
PM7_Dipole_Debye	3.52315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.965
PM7_LUMO_Energy_ev	-3.741
PM7_COSMO_Area_square_ang	437.61
PM7_COSMO_Volue_cubic_ang	551.2
PM7_Electron_Affinity_ev	3.741
PM7_Ionization_Energy_ev	11.965
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-7.853
PM7_Electronigativity_ev	7.853
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	7.4987365029182875
OPENEYE_Name	4-[3-[(2-chlorophenyl)methyl]-2-methyl-imidazol-3-ium-1-yl]-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)Cc4ccccc4Cl
Canonical_SMILES	Clc1ccccc1Cn1ccn(c1C)CCC(c1ccccc1)(c1ccccc1)C(=O)N
InChI	1/C27H26ClN3O/c1-21-30(18-19-31(21)20-22-10-8-9-15-25(22)28)17-16-27(26(29)32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,18-19H,16-17,20H2,1H3,(H-,29,32)/p+1/fC27H27ClN3O/h29H2/q+1
InChI_3D	1S/C27H27ClN3O/c1-21-30(18-19-31(21)20-22-10-8-9-15-25(22)28)17-16-27(26(29)32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,18-19H,16-17,20H2,1H3,(H2,29,32)
AuxInfo	1/5/N:23,1,2,3,4,5,6,7,8,13,9,10,11,12,14,25,26,15,16,24,21,19,17,18,20,22,27,32,30,28,29,31/E:(2,3)(4,5,6,7)(11,12,13,14)(23,24)/F:m/E:m/CRV:31+1,32-1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;;d15;d9s10;d11s12;d13;d14s19;;;s21;s19;;s25;s17s18s22s25;s15s21s26;s16d21s24;s22;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s30;/rC:5.8067,-.2222,0;4.9688,-5.4738,0;5.913,-1.2166,0;4.8948,.1882,0;3.9744,-5.5801,0;5.3793,-4.5619,0;-.3767,5.0413,0;.4856,5.5477,0;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;-.3751,4.0413,0;1.3584,5.049,0;;-.3065,.9519,0;4.1789,-1.4021,0;3.789,-3.846,0;.4976,3.5426,0;1.3688,4.0439,0;1.3131,.9519,0;1.9523,-3.0159,0;2.2646,1.2597,0;.4992,2.5426,0;2.1751,-1.6194,0;1.5883,-.8097,0;2.762,-2.4291,0;1.0014,0,0;.5007,1.5426,0;1.0392,-2.6081,0;2.0557,-4.0106,0;2.2371,3.5478,0;6.2116,.0712,0;5.2622,-5.8787,0;6.3698,-1.4198,0;4.8438,.6856,0;3.7712,-6.0369,0;5.8766,-4.5109,0;-.8108,5.2894,0;.4827,6.0477,0;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;-.8074,3.79,0;1.7895,5.3022,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;.6344,-2.9016,0;.9875,-2.1108,0;
Duplicates	CHEMBL101061_m2;CHEMBL1179810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101061_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101061_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101061_m2.sdf