CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108720_s0_t1 (9340)

Formula C₁₆H₁₉NO₃

MW 273.33

InChIKey RSTDXEPXKVBODU-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.5049

PSA 58.56

MR 79.1455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.01179

PM7_Total_Energy_ev -3293.60119

PM7_Electronic_Energy_ev -22695.84837

PM7_Dipole_Debye 6.06359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 307.41

PM7_COSMO_Volue_cubic_ang 335.06

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.49345790960452

OPENEYE_Name 2-hydroxy-~{N}-(4-methoxyphenyl)-5,5-dimethyl-cyclohexa-1,3-diene-1-carboxamide

SMILES c1cc(ccc1NC(=O)C2=C(C=CC(C2)(C)C)O)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)C1=C(O)C=CC(C1)(C)C

InChI 1/C16H19NO3/c1-16(2)9-8-14(18)13(10-16)15(19)17-11-4-6-12(20-3)7-5-11/h4-9,18H,10H2,1-3H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H19NO3/c1-16(2)9-8-14(18)13(10-16)15(19)17-11-4-6-12(20-3)7-5-11/h4-9,18H,10H2,1-3H3,(H,17,19)

AuxInfo 1/1/N:14,15,16,1,2,3,4,7,8,11,5,6,12,9,10,13,17,18,19,20/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;d9s10s11;s8s11;s13;s13;;s5s10;s9;d10;s6s16;s1;s2;s3;s4;s7;s8;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7335,-4.7527,0;.866,-5.2604,0;1.7335,-3.7475,0;.866,-2.25,0;-.0015,-3.7475,0;.866,-3.25,0;-.0015,-4.7527,0;-.6065,-6.3948,0;-1.7243,-4.4454,0;-.866,3.5104,0;0,-1.75,0;2.5988,-3.2462,0;1.7321,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-5.0014,0;.866,-5.7604,0;-.494,-3.8338,0;-.1716,-3.2773,0;-.1373,-6.5677,0;-1.0756,-6.2219,0;-.7793,-6.864,0;-1.8121,-4.9377,0;-2.2165,-4.3576,0;-1.6365,-3.9532,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.433,-2,0;2.5981,-2.7462,0;

Duplicates CHEMBL108720_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t1.sdf

Formula	C₁₆H₁₉NO₃
MW	273.33
InChIKey	RSTDXEPXKVBODU-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.5049
PSA	58.56
MR	79.1455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.01179
PM7_Total_Energy_ev	-3293.60119
PM7_Electronic_Energy_ev	-22695.84837
PM7_Dipole_Debye	6.06359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	307.41
PM7_COSMO_Volue_cubic_ang	335.06
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.49345790960452
OPENEYE_Name	2-hydroxy-~{N}-(4-methoxyphenyl)-5,5-dimethyl-cyclohexa-1,3-diene-1-carboxamide
SMILES	c1cc(ccc1NC(=O)C2=C(C=CC(C2)(C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)C1=C(O)C=CC(C1)(C)C
InChI	1/C16H19NO3/c1-16(2)9-8-14(18)13(10-16)15(19)17-11-4-6-12(20-3)7-5-11/h4-9,18H,10H2,1-3H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H19NO3/c1-16(2)9-8-14(18)13(10-16)15(19)17-11-4-6-12(20-3)7-5-11/h4-9,18H,10H2,1-3H3,(H,17,19)
AuxInfo	1/1/N:14,15,16,1,2,3,4,7,8,11,5,6,12,9,10,13,17,18,19,20/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;d9s10s11;s8s11;s13;s13;;s5s10;s9;d10;s6s16;s1;s2;s3;s4;s7;s8;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7335,-4.7527,0;.866,-5.2604,0;1.7335,-3.7475,0;.866,-2.25,0;-.0015,-3.7475,0;.866,-3.25,0;-.0015,-4.7527,0;-.6065,-6.3948,0;-1.7243,-4.4454,0;-.866,3.5104,0;0,-1.75,0;2.5988,-3.2462,0;1.7321,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-5.0014,0;.866,-5.7604,0;-.494,-3.8338,0;-.1716,-3.2773,0;-.1373,-6.5677,0;-1.0756,-6.2219,0;-.7793,-6.864,0;-1.8121,-4.9377,0;-2.2165,-4.3576,0;-1.6365,-3.9532,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.433,-2,0;2.5981,-2.7462,0;
Duplicates	CHEMBL108720_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t1.sdf