CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108427_s0_t0 (9012)

Formula C₁₂H₁₇NO₃

MW 223.27

InChIKey PUAORVVHUAGFLB-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.4789

PSA 72.69

MR 57.4264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.41842

PM7_Total_Energy_ev -2775.40484

PM7_Electronic_Energy_ev -18848.85727

PM7_Dipole_Debye 5.75771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.122

PM7_LUMO_Energy_ev 0.199

PM7_COSMO_Area_square_ang 230.4

PM7_COSMO_Volue_cubic_ang 269.38

PM7_Electron_Affinity_ev -0.199

PM7_Ionization_Energy_ev 10.122

PM7_Energy_Gap_ev 10.321

PM7_Global_Hardness_ev 5.1605

PM7_Global_Softness_ev 0.19377967251235345

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.290125

PM7_Electrophilicity_ev 2.3850869344055807

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

SMILES C1(=O)C(CC2(CCCCC23C1O3)C)C(=O)N

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

InChI 1/C12H17NO3/c1-11-4-2-3-5-12(11)9(16-12)8(14)7(6-11)10(13)15/h7,9H,2-6H2,1H3,(H2,13,15)/f/h13H2

InChI_3D 1S/C12H17NO3/c1-11-4-2-3-5-12(11)9(16-12)8(14)7(6-11)10(13)15/h7,9H,2-6H2,1H3,(H2,13,15)/t7-,9+,11-,12+/m1/s1

AuxInfo 1/1/N:12,3,4,5,6,7,8,1,9,2,10,11,13,14,15,16/F:m/rA:33cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s1s2s7;s1;s5s7;s6s9s10;s10;s2;d1;d2;s9s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;/rC: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;-.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;5.2138,-2.3218,0;

Duplicates CHEMBL108427_s0_t0;CHEMBL320265_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t0.sdf

Formula	C₁₂H₁₇NO₃
MW	223.27
InChIKey	PUAORVVHUAGFLB-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.4789
PSA	72.69
MR	57.4264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.41842
PM7_Total_Energy_ev	-2775.40484
PM7_Electronic_Energy_ev	-18848.85727
PM7_Dipole_Debye	5.75771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.122
PM7_LUMO_Energy_ev	0.199
PM7_COSMO_Area_square_ang	230.4
PM7_COSMO_Volue_cubic_ang	269.38
PM7_Electron_Affinity_ev	-0.199
PM7_Ionization_Energy_ev	10.122
PM7_Energy_Gap_ev	10.321
PM7_Global_Hardness_ev	5.1605
PM7_Global_Softness_ev	0.19377967251235345
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.290125
PM7_Electrophilicity_ev	2.3850869344055807
OPENEYE_Name	(1~{a}~{R},3~{R},4~{a}~{R},8~{a}~{R})-4~{a}-methyl-2-oxo-3,4,5,6,7,8-hexahydro-1~{a}~{H}-naphtho[1,8~{a}-b]oxirene-3-carboxamide
SMILES	C1(=O)C(CC2(CCCCC23C1O3)C)C(=O)N
Canonical_SMILES	NC(=O)[C@@H]1C[C@@]2(C)CCCC[C@@]32[C@H](C1=O)O3
InChI	1/C12H17NO3/c1-11-4-2-3-5-12(11)9(16-12)8(14)7(6-11)10(13)15/h7,9H,2-6H2,1H3,(H2,13,15)/f/h13H2
InChI_3D	1S/C12H17NO3/c1-11-4-2-3-5-12(11)9(16-12)8(14)7(6-11)10(13)15/h7,9H,2-6H2,1H3,(H2,13,15)/t7-,9+,11-,12+/m1/s1
AuxInfo	1/1/N:12,3,4,5,6,7,8,1,9,2,10,11,13,14,15,16/F:m/rA:33cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s1s2s7;s1;s5s7;s6s9s10;s10;s2;d1;d2;s9s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;/rC: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;-.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;5.2138,-2.3218,0;
Duplicates	CHEMBL108427_s0_t0;CHEMBL320265_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t0.sdf