CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101922_t1 (2071)

Formula C₂₈H₃₁NO₂

MW 413.56

InChIKey IWPPIOLLSXYONZ-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.42

logP 7.2189

PSA 49.33

MR 129.601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.77885

PM7_Total_Energy_ev -4634.13212

PM7_Electronic_Energy_ev -43540.82947

PM7_Dipole_Debye 6.67687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.463

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 449.35

PM7_COSMO_Volue_cubic_ang 540.74

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 8.463

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.4205

PM7_Electronigativity_ev 4.4205

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.4169227272727274

OPENEYE_Name (~{Z})-~{N}-(2,6-diisopropylphenyl)-3-hydroxy-4,4-diphenyl-but-2-enamide

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

Canonical_SMILES O=C(/C=C(/C(c1ccccc1)c1ccccc1)O)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/h5-20,27,30H,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/h5-20,27,30H,1-4H3,(H,29,31)/b25-18-

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;;;;;;;w19s20;s14s15s19;s16s21s22;s17s23s24;s18s20;s19;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;s26;s27;s28;s29;s30;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-6.7604,2.0283,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-6.2629,2.8958,0;-6.2629,1.1608,0;0,2.0104,0;0,5.5104,0;-5.2577,2.8958,0;-5.2577,1.1608,0;-4.75,2.0283,0;-1,3.7604,0;-2.5,2.8944,0;-5.6278,4.2608,0;-3.8928,3.2659,0;-3.8897,-1.2248,0;-5.2547,-.8547,0;-1.5,2.8944,0;0,3.7604,0;-4.7603,3.7633,0;-4.3872,-.3573,0;-3,2.0283,0;-1.5,4.6264,0;-3,3.7604,0;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;-7.2604,2.0283,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-6.5135,3.3285,0;-6.5135,.7282,0;-5.8765,3.827,0;-5.379,4.6945,0;-6.0615,4.5095,0;-3.644,3.6997,0;-4.1415,2.8322,0;-3.459,3.0172,0;-3.456,-.976,0;-4.3235,-1.4735,0;-3.641,-1.6585,0;-5.5034,-.421,0;-5.006,-1.2885,0;-5.6884,-1.1034,0;-1.25,2.4614,0;.5,3.7604,0;-4.5115,4.1971,0;-3.9534,-.1086,0;-2.75,1.5953,0;-2,4.6264,0;

Duplicates CHEMBL101922_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t1.sdf

Formula	C₂₈H₃₁NO₂
MW	413.56
InChIKey	IWPPIOLLSXYONZ-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.42
logP	7.2189
PSA	49.33
MR	129.601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.77885
PM7_Total_Energy_ev	-4634.13212
PM7_Electronic_Energy_ev	-43540.82947
PM7_Dipole_Debye	6.67687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.463
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	449.35
PM7_COSMO_Volue_cubic_ang	540.74
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	8.463
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.4205
PM7_Electronigativity_ev	4.4205
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.4169227272727274
OPENEYE_Name	(~{Z})-~{N}-(2,6-diisopropylphenyl)-3-hydroxy-4,4-diphenyl-but-2-enamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(=CC(=O)Nc3c(cccc3C(C)C)C(C)C)O
Canonical_SMILES	O=C(/C=C(/C(c1ccccc1)c1ccccc1)O)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/h5-20,27,30H,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/h5-20,27,30H,1-4H3,(H,29,31)/b25-18-
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;;;;;;;w19s20;s14s15s19;s16s21s22;s17s23s24;s18s20;s19;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;s26;s27;s28;s29;s30;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-6.7604,2.0283,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-6.2629,2.8958,0;-6.2629,1.1608,0;0,2.0104,0;0,5.5104,0;-5.2577,2.8958,0;-5.2577,1.1608,0;-4.75,2.0283,0;-1,3.7604,0;-2.5,2.8944,0;-5.6278,4.2608,0;-3.8928,3.2659,0;-3.8897,-1.2248,0;-5.2547,-.8547,0;-1.5,2.8944,0;0,3.7604,0;-4.7603,3.7633,0;-4.3872,-.3573,0;-3,2.0283,0;-1.5,4.6264,0;-3,3.7604,0;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;-7.2604,2.0283,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-6.5135,3.3285,0;-6.5135,.7282,0;-5.8765,3.827,0;-5.379,4.6945,0;-6.0615,4.5095,0;-3.644,3.6997,0;-4.1415,2.8322,0;-3.459,3.0172,0;-3.456,-.976,0;-4.3235,-1.4735,0;-3.641,-1.6585,0;-5.5034,-.421,0;-5.006,-1.2885,0;-5.6884,-1.1034,0;-1.25,2.4614,0;.5,3.7604,0;-4.5115,4.1971,0;-3.9534,-.1086,0;-2.75,1.5953,0;-2,4.6264,0;
Duplicates	CHEMBL101922_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101922_t1.sdf