CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101922_t0 (2070)

Formula C₂₈H₃₁NO₂

MW 413.56

InChIKey TXLNBYSLSKBGON-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.83

logP 6.7362

PSA 46.17

MR 128.703

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.25707

PM7_Total_Energy_ev -4634.62315

PM7_Electronic_Energy_ev -44869.19619

PM7_Dipole_Debye 0.94427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 423.52

PM7_COSMO_Volue_cubic_ang 549.64

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.252761283737809

OPENEYE_Name ~{N}-(2,6-diisopropylphenyl)-3-oxo-4,4-diphenyl-butanamide

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)CC(=O)Nc3c(cccc3C(C)C)C(C)C

Canonical_SMILES O=C(CC(=O)C(c1ccccc1)c1ccccc1)Nc1c(cccc1C(C)C)C(C)C

InChI 1/C28H31NO2/c1-19(2)23-16-11-17-24(20(3)4)28(23)29-26(31)18-25(30)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,27H,18H2,1-4H3,(H,29,31)/f/h29H

InChI_3D 1S/C28H31NO2/c1-19(2)23-16-11-17-24(20(3)4)28(23)29-26(31)18-25(30)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,27H,18H2,1-4H3,(H,29,31)

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,25,27,28,14,15,16,17,19,20,26,18,29,30,31/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15)(16,17)(19,20)(21,22)(23,24)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d13;d16s17;;;;;;;s19s20;s14s15s19;s16s21s22;s17s23s24;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-4.8802,-1.2283,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-5.3827,-.3637,0;-3.8802,-1.2312,0;0,2.0104,0;0,5.5104,0;-4.8801,.5069,0;-3.3776,-.3606,0;-3.875,.5128,0;-1,3.7604,0;-2,2.0283,0;-6.6241,1.5173,0;-4.895,2.5224,0;-2.3805,-1.3636,0;-2.3746,.6364,0;-1.5,2.8944,0;0,3.7604,0;-5.7596,2.0198,0;-2.3776,-.3636,0;-3,2.0283,0;-1.5,4.6264,0;-1.5,1.1623,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-5.1302,-1.6613,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-5.8827,-.3644,0;-3.6308,-1.6645,0;-6.8754,1.9495,0;-7.0564,1.266,0;-6.3729,1.085,0;-4.6438,2.0901,0;-5.1463,2.9547,0;-4.4628,2.7737,0;-2.8805,-1.3621,0;-1.8805,-1.365,0;-2.382,-1.8636,0;-1.8746,.6349,0;-2.8746,.6379,0;-2.3732,1.1364,0;-1.933,3.1444,0;-1.067,2.6444,0;.5,3.7604,0;-6.0109,2.4521,0;-1.8776,-.3651,0;-3.25,2.4614,0;

Duplicates CHEMBL101922_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t0.sdf

Formula	C₂₈H₃₁NO₂
MW	413.56
InChIKey	TXLNBYSLSKBGON-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.83
logP	6.7362
PSA	46.17
MR	128.703
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.25707
PM7_Total_Energy_ev	-4634.62315
PM7_Electronic_Energy_ev	-44869.19619
PM7_Dipole_Debye	0.94427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	423.52
PM7_COSMO_Volue_cubic_ang	549.64
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.252761283737809
OPENEYE_Name	~{N}-(2,6-diisopropylphenyl)-3-oxo-4,4-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)CC(=O)Nc3c(cccc3C(C)C)C(C)C
Canonical_SMILES	O=C(CC(=O)C(c1ccccc1)c1ccccc1)Nc1c(cccc1C(C)C)C(C)C
InChI	1/C28H31NO2/c1-19(2)23-16-11-17-24(20(3)4)28(23)29-26(31)18-25(30)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,27H,18H2,1-4H3,(H,29,31)/f/h29H
InChI_3D	1S/C28H31NO2/c1-19(2)23-16-11-17-24(20(3)4)28(23)29-26(31)18-25(30)27(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-17,19-20,27H,18H2,1-4H3,(H,29,31)
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,25,27,28,14,15,16,17,19,20,26,18,29,30,31/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15)(16,17)(19,20)(21,22)(23,24)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d13;d16s17;;;;;;;s19s20;s14s15s19;s16s21s22;s17s23s24;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-4.8802,-1.2283,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-5.3827,-.3637,0;-3.8802,-1.2312,0;0,2.0104,0;0,5.5104,0;-4.8801,.5069,0;-3.3776,-.3606,0;-3.875,.5128,0;-1,3.7604,0;-2,2.0283,0;-6.6241,1.5173,0;-4.895,2.5224,0;-2.3805,-1.3636,0;-2.3746,.6364,0;-1.5,2.8944,0;0,3.7604,0;-5.7596,2.0198,0;-2.3776,-.3636,0;-3,2.0283,0;-1.5,4.6264,0;-1.5,1.1623,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-5.1302,-1.6613,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-5.8827,-.3644,0;-3.6308,-1.6645,0;-6.8754,1.9495,0;-7.0564,1.266,0;-6.3729,1.085,0;-4.6438,2.0901,0;-5.1463,2.9547,0;-4.4628,2.7737,0;-2.8805,-1.3621,0;-1.8805,-1.365,0;-2.382,-1.8636,0;-1.8746,.6349,0;-2.8746,.6379,0;-2.3732,1.1364,0;-1.933,3.1444,0;-1.067,2.6444,0;.5,3.7604,0;-6.0109,2.4521,0;-1.8776,-.3651,0;-3.25,2.4614,0;
Duplicates	CHEMBL101922_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t0.sdf