CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109492_s0_t0 (10195)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey JBJKNCZXAMDBFM-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.005

PSA 58.7

MR 83.5457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.7616

PM7_Total_Energy_ev -3566.08461

PM7_Electronic_Energy_ev -27255.33592

PM7_Dipole_Debye 5.09141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 311.59

PM7_COSMO_Volue_cubic_ang 359.62

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.4538938453352253

OPENEYE_Name (1~{a}~{R},3~{S},4~{a}~{S},8~{a}~{R})-4~{a}-methyl-2-oxo-~{N}-phenyl-3,4,5,6,7,8-hexahydro-1~{a}~{H}-naphtho[1,8~{a}-b]oxirene-3-carboxamide

SMILES c1ccc(cc1)NC(=O)C2C(=O)C3C4(O3)CCCCC4(C2)C

Canonical_SMILES O=C([C@H]1C[C@]2(C)CCCC[C@@]32[C@H](C1=O)O3)Nc1ccccc1

InChI 1/C18H21NO3/c1-17-9-5-6-10-18(17)15(22-18)14(20)13(11-17)16(21)19-12-7-3-2-4-8-12/h2-4,7-8,13,15H,5-6,9-11H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H21NO3/c1-17-9-5-6-10-18(17)15(22-18)14(20)13(11-17)16(21)19-12-7-3-2-4-8-12/h2-4,7-8,13,15H,5-6,9-11H2,1H3,(H,19,21)/t13-,15-,17-,18-/m0/s1

AuxInfo 1/1/N:18,1,2,3,9,10,4,5,11,12,13,6,14,7,15,8,16,17,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;s7s8s13;s7;s11s13;s12s15s16;s16;s6s8;d7;d8;s15s17;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;/rC:6.0543,-4.6873,0;5.0703,-4.509,0;6.7052,-3.9281,0;4.7337,-3.5618,0;6.3686,-2.9809,0;5.3812,-2.793,0;3.483,.9866,0;4.0629,-1.6695,0;;.005,1.0056,0;.8635,-.5044,0;.8737,1.5068,0;2.6013,-.5162,0;3.477,-.0205,0;2.6131,1.498,0;1.7368,-.0104,0;1.7428,.9951,0;1.724,-1.7604,0;5.0464,-1.8507,0;4.3525,1.4806,0;3.4143,-2.4306,0;1.7423,2.0002,0;6.2217,-5.1585,0;4.7465,-4.89,0;7.1968,-4.0194,0;4.2418,-3.4727,0;6.694,-2.6013,0;-.1734,-.469,0;-.492,.0893,0;-.4877,.9205,0;-.1651,1.4758,0;1.182,-.8898,0;.5397,-.8854,0;.5535,1.8908,0;1.1973,1.888,0;2.9198,-.9017,0;2.2774,-.8971,0;3.97,.063,0;2.8647,1.9301,0;2.224,-1.764,0;1.2241,-1.7567,0;1.7204,-2.2603,0;5.3707,-1.4701,0;

Duplicates CHEMBL109492_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t0.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	JBJKNCZXAMDBFM-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.005
PSA	58.7
MR	83.5457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.7616
PM7_Total_Energy_ev	-3566.08461
PM7_Electronic_Energy_ev	-27255.33592
PM7_Dipole_Debye	5.09141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	311.59
PM7_COSMO_Volue_cubic_ang	359.62
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.4538938453352253
OPENEYE_Name	(1~{a}~{R},3~{S},4~{a}~{S},8~{a}~{R})-4~{a}-methyl-2-oxo-~{N}-phenyl-3,4,5,6,7,8-hexahydro-1~{a}~{H}-naphtho[1,8~{a}-b]oxirene-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2C(=O)C3C4(O3)CCCCC4(C2)C
Canonical_SMILES	O=C([C@H]1C[C@]2(C)CCCC[C@@]32[C@H](C1=O)O3)Nc1ccccc1
InChI	1/C18H21NO3/c1-17-9-5-6-10-18(17)15(22-18)14(20)13(11-17)16(21)19-12-7-3-2-4-8-12/h2-4,7-8,13,15H,5-6,9-11H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H21NO3/c1-17-9-5-6-10-18(17)15(22-18)14(20)13(11-17)16(21)19-12-7-3-2-4-8-12/h2-4,7-8,13,15H,5-6,9-11H2,1H3,(H,19,21)/t13-,15-,17-,18-/m0/s1
AuxInfo	1/1/N:18,1,2,3,9,10,4,5,11,12,13,6,14,7,15,8,16,17,19,20,21,22/E:(3,4)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;;s7s8s13;s7;s11s13;s12s15s16;s16;s6s8;d7;d8;s15s17;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;/rC:6.0543,-4.6873,0;5.0703,-4.509,0;6.7052,-3.9281,0;4.7337,-3.5618,0;6.3686,-2.9809,0;5.3812,-2.793,0;3.483,.9866,0;4.0629,-1.6695,0;;.005,1.0056,0;.8635,-.5044,0;.8737,1.5068,0;2.6013,-.5162,0;3.477,-.0205,0;2.6131,1.498,0;1.7368,-.0104,0;1.7428,.9951,0;1.724,-1.7604,0;5.0464,-1.8507,0;4.3525,1.4806,0;3.4143,-2.4306,0;1.7423,2.0002,0;6.2217,-5.1585,0;4.7465,-4.89,0;7.1968,-4.0194,0;4.2418,-3.4727,0;6.694,-2.6013,0;-.1734,-.469,0;-.492,.0893,0;-.4877,.9205,0;-.1651,1.4758,0;1.182,-.8898,0;.5397,-.8854,0;.5535,1.8908,0;1.1973,1.888,0;2.9198,-.9017,0;2.2774,-.8971,0;3.97,.063,0;2.8647,1.9301,0;2.224,-1.764,0;1.2241,-1.7567,0;1.7204,-2.2603,0;5.3707,-1.4701,0;
Duplicates	CHEMBL109492_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109492_s0_t0.sdf