CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103991_m2 (4107)

Formula C₂₇H₂₈N₃O

MW 410.54

InChIKey RBYJVVKMKBKMBB-TYYUYUSDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

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 5.35

logP 5.4894

PSA 52.95

MR 124.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.09385

PM7_Total_Energy_ev -4541.4911

PM7_Electronic_Energy_ev -42748.92105

PM7_Dipole_Debye 7.07261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.935

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 422.13

PM7_COSMO_Volue_cubic_ang 529.42

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 11.935

PM7_Energy_Gap_ev 8.261

PM7_Global_Hardness_ev 4.1305

PM7_Global_Softness_ev 0.242101440503571

PM7_Chemical_Potential_ev -7.8045

PM7_Electronigativity_ev 7.8045

PM7_Back_Donation_Energy_ev -1.032625

PM7_Electrophilicity_ev 7.37322603195739

OPENEYE_Name 4-(3-benzyl-2-methyl-imidazol-3-ium-1-yl)-2,2-diphenyl-butanamide

SMILES c1ccc(cc1)C[n+]2ccn(c2C)CCC(c3ccccc3)(c4ccccc4)C(=O)N

Canonical_SMILES Cc1n(ccn1Cc1ccccc1)CCC(c1ccccc1)(c1ccccc1)C(=O)N

InChI 1/C27H27N3O/c1-22-29(19-20-30(22)21-23-11-5-2-6-12-23)18-17-27(26(28)31,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,19-20H,17-18,21H2,1H3,(H-,28,31)/p+1/fC27H28N3O/h28H2/q+1

InChI_3D 1S/C27H28N3O/c1-22-29(19-20-30(22)21-23-11-5-2-6-12-23)18-17-27(26(28)31,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,19-20H,17-18,21H2,1H3,(H2,28,31)

AuxInfo 1/5/N:23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,17,24,21,18,19,20,22,27,30,28,29,31/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(24,25)/F:m/E:m/CRV:30+1,31-1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d16;d10s11;d12s13;d14s15;;;s21;s18;;s25;s19s20s22s25;s16s21s26;s17d21s24;s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s30;/rC:.4946,5.553,0;5.8067,-.2222,0;4.9688,-5.4738,0;1.3628,5.0568,0;-.3722,5.0542,0;5.913,-1.2166,0;4.8948,.1882,0;3.9744,-5.5801,0;5.3793,-4.5619,0;1.3644,4.0516,0;-.3706,4.049,0;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;;-.3065,.9519,0;.4976,3.5426,0;4.1789,-1.4021,0;3.789,-3.846,0;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;.4938,6.053,0;6.2116,.0712,0;5.2622,-5.8787,0;1.7951,5.3081,0;-.8052,5.3041,0;6.3698,-1.4198,0;4.8438,.6856,0;3.7712,-6.0369,0;5.8766,-4.5109,0;1.7985,3.8036,0;-.804,3.7996,0;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;-.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 CHEMBL103991_m2;CHEMBL1179907

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103991_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103991_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103991_m2.sdf

Formula	C₂₇H₂₈N₃O
MW	410.54
InChIKey	RBYJVVKMKBKMBB-TYYUYUSDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
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	5.35
logP	5.4894
PSA	52.95
MR	124.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.09385
PM7_Total_Energy_ev	-4541.4911
PM7_Electronic_Energy_ev	-42748.92105
PM7_Dipole_Debye	7.07261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.935
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	422.13
PM7_COSMO_Volue_cubic_ang	529.42
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	11.935
PM7_Energy_Gap_ev	8.261
PM7_Global_Hardness_ev	4.1305
PM7_Global_Softness_ev	0.242101440503571
PM7_Chemical_Potential_ev	-7.8045
PM7_Electronigativity_ev	7.8045
PM7_Back_Donation_Energy_ev	-1.032625
PM7_Electrophilicity_ev	7.37322603195739
OPENEYE_Name	4-(3-benzyl-2-methyl-imidazol-3-ium-1-yl)-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C[n+]2ccn(c2C)CCC(c3ccccc3)(c4ccccc4)C(=O)N
Canonical_SMILES	Cc1n(ccn1Cc1ccccc1)CCC(c1ccccc1)(c1ccccc1)C(=O)N
InChI	1/C27H27N3O/c1-22-29(19-20-30(22)21-23-11-5-2-6-12-23)18-17-27(26(28)31,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,19-20H,17-18,21H2,1H3,(H-,28,31)/p+1/fC27H28N3O/h28H2/q+1
InChI_3D	1S/C27H28N3O/c1-22-29(19-20-30(22)21-23-11-5-2-6-12-23)18-17-27(26(28)31,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,19-20H,17-18,21H2,1H3,(H2,28,31)
AuxInfo	1/5/N:23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,17,24,21,18,19,20,22,27,30,28,29,31/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(24,25)/F:m/E:m/CRV:30+1,31-1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d16;d10s11;d12s13;d14s15;;;s21;s18;;s25;s19s20s22s25;s16s21s26;s17d21s24;s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;s30;/rC:.4946,5.553,0;5.8067,-.2222,0;4.9688,-5.4738,0;1.3628,5.0568,0;-.3722,5.0542,0;5.913,-1.2166,0;4.8948,.1882,0;3.9744,-5.5801,0;5.3793,-4.5619,0;1.3644,4.0516,0;-.3706,4.049,0;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;;-.3065,.9519,0;.4976,3.5426,0;4.1789,-1.4021,0;3.789,-3.846,0;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;.4938,6.053,0;6.2116,.0712,0;5.2622,-5.8787,0;1.7951,5.3081,0;-.8052,5.3041,0;6.3698,-1.4198,0;4.8438,.6856,0;3.7712,-6.0369,0;5.8766,-4.5109,0;1.7985,3.8036,0;-.804,3.7996,0;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;-.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	CHEMBL103991_m2;CHEMBL1179907
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103991_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103991_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103991_m2.sdf