CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108720_s0_t0 (9339)

Formula C₁₆H₁₉NO₃

MW 273.33

InChIKey AYJNNXGJVXIDJJ-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 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.8781

PSA 55.4

MR 78.2477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.62889

PM7_Total_Energy_ev -3293.72739

PM7_Electronic_Energy_ev -22717.25521

PM7_Dipole_Debye 4.33451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 306.13

PM7_COSMO_Volue_cubic_ang 337.14

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 2.639601581027668

OPENEYE_Name (1~{S})-~{N}-(4-methoxyphenyl)-5,5-dimethyl-2-oxo-cyclohex-3-ene-1-carboxamide

SMILES c1cc(ccc1NC(=O)C2C(=O)C=CC(C2)(C)C)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)[C@H]1CC(C)(C)C=CC1=O

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/h4-9,13H,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/h4-9,13H,10H2,1-3H3,(H,17,19)/t13-/m0/s1

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:39cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s9s10s11;s8s11;s13;s13;;s5s10;d9;d10;s6s16;s1;s2;s3;s4;s7;s8;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.0097,-.0251,0;4.3581,-.9624,0;3.0247,.1476,0;.866,-1.5,0;2.7235,-1.5702,0;2.3816,-.625,0;3.715,-1.735,0;5.2357,-2.601,0;3.1295,-3.3841,0;-.866,3.5104,0;0,-1,0;2.6803,1.0864,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3296,.3592,0;4.851,-1.0466,0;2.7264,-2.0702,0;2.2313,-1.658,0;2.0594,-.2426,0;4.9883,-3.0355,0;5.4832,-2.1666,0;5.6702,-2.8485,0;3.6006,-3.5514,0;2.6583,-3.2168,0;2.9621,-3.8553,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.433,-1.25,0;

Duplicates CHEMBL108720_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t0.sdf

Formula	C₁₆H₁₉NO₃
MW	273.33
InChIKey	AYJNNXGJVXIDJJ-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	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.8781
PSA	55.4
MR	78.2477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.62889
PM7_Total_Energy_ev	-3293.72739
PM7_Electronic_Energy_ev	-22717.25521
PM7_Dipole_Debye	4.33451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	306.13
PM7_COSMO_Volue_cubic_ang	337.14
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	2.639601581027668
OPENEYE_Name	(1~{S})-~{N}-(4-methoxyphenyl)-5,5-dimethyl-2-oxo-cyclohex-3-ene-1-carboxamide
SMILES	c1cc(ccc1NC(=O)C2C(=O)C=CC(C2)(C)C)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)[C@H]1CC(C)(C)C=CC1=O
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/h4-9,13H,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/h4-9,13H,10H2,1-3H3,(H,17,19)/t13-/m0/s1
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:39cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s9s10s11;s8s11;s13;s13;;s5s10;d9;d10;s6s16;s1;s2;s3;s4;s7;s8;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.0097,-.0251,0;4.3581,-.9624,0;3.0247,.1476,0;.866,-1.5,0;2.7235,-1.5702,0;2.3816,-.625,0;3.715,-1.735,0;5.2357,-2.601,0;3.1295,-3.3841,0;-.866,3.5104,0;0,-1,0;2.6803,1.0864,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3296,.3592,0;4.851,-1.0466,0;2.7264,-2.0702,0;2.2313,-1.658,0;2.0594,-.2426,0;4.9883,-3.0355,0;5.4832,-2.1666,0;5.6702,-2.8485,0;3.6006,-3.5514,0;2.6583,-3.2168,0;2.9621,-3.8553,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.433,-1.25,0;
Duplicates	CHEMBL108720_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108720_s0_t0.sdf