CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110573_s0 (11433)

Formula C₁₂H₁₅NO₂

MW 205.26

InChIKey FMXZQAROMDQACI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.81688

PSA 53.39

MR 54.268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.45934

PM7_Total_Energy_ev -2452.06628

PM7_Electronic_Energy_ev -16058.12281

PM7_Dipole_Debye 5.12975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.487

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 220.84

PM7_COSMO_Volue_cubic_ang 254.18

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 10.487

PM7_Energy_Gap_ev 10.212

PM7_Global_Hardness_ev 5.106

PM7_Global_Softness_ev 0.19584802193497847

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -1.2765

PM7_Electrophilicity_ev 2.8354055033294165

OPENEYE_Name (1~{a}~{R},3~{S},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-carbonitrile

SMILES C(#N)C1C(=O)C2C3(O2)CCCCC3(C1)C

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

InChI 1/C12H15NO2/c1-11-4-2-3-5-12(11)10(15-12)9(14)8(6-11)7-13/h8,10H,2-6H2,1H3

InChI_3D 1S/C12H15NO2/c1-11-4-2-3-5-12(11)10(15-12)9(14)8(6-11)7-13/h8,10H,2-6H2,1H3/t8-,10-,11+,12-/m0/s1

AuxInfo 1/0/N:12,3,4,5,6,7,1,8,2,9,10,11,13,14,15/rA:30cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s1s2s7;s2;s5s7;s6s9s10;s10;t1;d2;s9s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;/rC:4.0629,-1.6695,0;3.483,.9866,0;;.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;4.3977,-2.6118,0;4.3525,1.4806,0;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;

Duplicates CHEMBL110573_s0;CHEMBL326009_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110573_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110573_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110573_s0.sdf

Formula	C₁₂H₁₅NO₂
MW	205.26
InChIKey	FMXZQAROMDQACI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.81688
PSA	53.39
MR	54.268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.45934
PM7_Total_Energy_ev	-2452.06628
PM7_Electronic_Energy_ev	-16058.12281
PM7_Dipole_Debye	5.12975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.487
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	220.84
PM7_COSMO_Volue_cubic_ang	254.18
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	10.487
PM7_Energy_Gap_ev	10.212
PM7_Global_Hardness_ev	5.106
PM7_Global_Softness_ev	0.19584802193497847
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-1.2765
PM7_Electrophilicity_ev	2.8354055033294165
OPENEYE_Name	(1~{a}~{R},3~{S},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-carbonitrile
SMILES	C(#N)C1C(=O)C2C3(O2)CCCCC3(C1)C
Canonical_SMILES	N#C[C@@H]1C[C@@]2(C)CCCC[C@@]32[C@H](C1=O)O3
InChI	1/C12H15NO2/c1-11-4-2-3-5-12(11)10(15-12)9(14)8(6-11)7-13/h8,10H,2-6H2,1H3
InChI_3D	1S/C12H15NO2/c1-11-4-2-3-5-12(11)10(15-12)9(14)8(6-11)7-13/h8,10H,2-6H2,1H3/t8-,10-,11+,12-/m0/s1
AuxInfo	1/0/N:12,3,4,5,6,7,1,8,2,9,10,11,13,14,15/rA:30cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s1s2s7;s2;s5s7;s6s9s10;s10;t1;d2;s9s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;/rC:4.0629,-1.6695,0;3.483,.9866,0;;.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;4.3977,-2.6118,0;4.3525,1.4806,0;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;
Duplicates	CHEMBL110573_s0;CHEMBL326009_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110573_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110573_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110573_s0.sdf