CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102297_m2 (2445)

Formula C₂₇H₂₇BrN₃O

MW 489.43

InChIKey ZGCIEDVRSYXYMD-XJOBKMOKNA-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 6.15

logP 6.2519

PSA 52.95

MR 132.691

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.61632

PM7_Total_Energy_ev -4750.35277

PM7_Electronic_Energy_ev -44833.27509

PM7_Dipole_Debye 7.71804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.951

PM7_LUMO_Energy_ev -3.762

PM7_COSMO_Area_square_ang 446.77

PM7_COSMO_Volue_cubic_ang 558.76

PM7_Electron_Affinity_ev 3.762

PM7_Ionization_Energy_ev 11.951

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -7.8565

PM7_Electronigativity_ev 7.8565

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 7.537500580046403

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

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)Cc4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)Cn1ccn(c1C)CCC(c1ccccc1)(c1ccccc1)C(=O)N

InChI 1/C27H26BrN3O/c1-21-30(18-19-31(21)20-22-12-14-25(28)15-13-22)17-16-27(26(29)32,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,18-19H,16-17,20H2,1H3,(H-,29,32)/p+1/fC27H27BrN3O/h29H2/q+1

InChI_3D 1S/C27H27BrN3O/c1-21-30(18-19-31(21)20-22-12-14-25(28)15-13-22)17-16-27(26(29)32,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,18-19H,16-17,20H2,1H3,(H2,29,32)

AuxInfo 1/5/N:23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,15,16,24,21,17,18,19,20,22,27,32,30,28,29,31/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(23,24)/F:m/E:m/CRV:31+1,32-1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;s11d12;d7s8;d9s10;s13d14;;;s21;s17;;s25;s18s19s22s25;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;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;-.3706,4.0388,0;1.3644,4.0414,0;-.3722,5.044,0;1.3628,5.0466,0;;-.3065,.9519,0;.4976,3.5426,0;4.1789,-1.4021,0;3.789,-3.846,0;.4946,5.553,0;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;.493,6.553,0;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;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;-.8029,3.7875,0;1.7974,3.7915,0;-.8063,5.292,0;1.7962,5.296,0;-.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 CHEMBL102297_m2;CHEMBL1179835

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102297_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102297_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102297_m2.sdf

Formula	C₂₇H₂₇BrN₃O
MW	489.43
InChIKey	ZGCIEDVRSYXYMD-XJOBKMOKNA-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	6.15
logP	6.2519
PSA	52.95
MR	132.691
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.61632
PM7_Total_Energy_ev	-4750.35277
PM7_Electronic_Energy_ev	-44833.27509
PM7_Dipole_Debye	7.71804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.951
PM7_LUMO_Energy_ev	-3.762
PM7_COSMO_Area_square_ang	446.77
PM7_COSMO_Volue_cubic_ang	558.76
PM7_Electron_Affinity_ev	3.762
PM7_Ionization_Energy_ev	11.951
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-7.8565
PM7_Electronigativity_ev	7.8565
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	7.537500580046403
OPENEYE_Name	4-[3-[(4-bromophenyl)methyl]-2-methyl-imidazol-3-ium-1-yl]-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)Cc4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)Cn1ccn(c1C)CCC(c1ccccc1)(c1ccccc1)C(=O)N
InChI	1/C27H26BrN3O/c1-21-30(18-19-31(21)20-22-12-14-25(28)15-13-22)17-16-27(26(29)32,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,18-19H,16-17,20H2,1H3,(H-,29,32)/p+1/fC27H27BrN3O/h29H2/q+1
InChI_3D	1S/C27H27BrN3O/c1-21-30(18-19-31(21)20-22-12-14-25(28)15-13-22)17-16-27(26(29)32,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,18-19H,16-17,20H2,1H3,(H2,29,32)
AuxInfo	1/5/N:23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,15,16,24,21,17,18,19,20,22,27,32,30,28,29,31/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(23,24)/F:m/E:m/CRV:31+1,32-1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;s11d12;d7s8;d9s10;s13d14;;;s21;s17;;s25;s18s19s22s25;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;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;-.3706,4.0388,0;1.3644,4.0414,0;-.3722,5.044,0;1.3628,5.0466,0;;-.3065,.9519,0;.4976,3.5426,0;4.1789,-1.4021,0;3.789,-3.846,0;.4946,5.553,0;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;.493,6.553,0;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;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;-.8029,3.7875,0;1.7974,3.7915,0;-.8063,5.292,0;1.7962,5.296,0;-.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	CHEMBL102297_m2;CHEMBL1179835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102297_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102297_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102297_m2.sdf