CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108427_s0_t1 (9013)

Formula C₁₂H₁₇NO₃

MW 223.27

InChIKey DDDQUZVXHOPWLO-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 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.1057

PSA 75.85

MR 58.3242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.83577

PM7_Total_Energy_ev -2775.43821

PM7_Electronic_Energy_ev -18614.73108

PM7_Dipole_Debye 4.9733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.448

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 232.95

PM7_COSMO_Volue_cubic_ang 265.79

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 9.448

PM7_Energy_Gap_ev 9.368

PM7_Global_Hardness_ev 4.684

PM7_Global_Softness_ev 0.2134927412467976

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.171

PM7_Electrophilicity_ev 2.4226831767719896

OPENEYE_Name (1~{a}~{S},4~{a}~{R},8~{a}~{R})-2-hydroxy-4~{a}-methyl-1~{a},4,5,6,7,8-hexahydronaphtho[1,8~{a}-b]oxirene-3-carboxamide

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

Canonical_SMILES NC(=O)C1=C(O)[C@H]2[C@@]3([C@](C1)(C)CCCC3)O2

InChI 1/C12H17NO3/c1-11-4-2-3-5-12(11)9(16-12)8(14)7(6-11)10(13)15/h9,14H,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/h9,14H,2-6H2,1H3,(H2,13,15)/t9-,11+,12-/m0/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;;d1s2s7;s1;s5s7;s6s9s10;s10;s2;s1;d2;s9s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s12;s13;s13;s14;/rC:3.483,.9866,0;4.3394,-.5268,0;;.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;5.209,-.033,0;4.3525,1.4806,0;4.3322,-1.5267,0;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;2.8647,1.9301,0;2.224,-1.764,0;1.2241,-1.7567,0;1.7204,-2.2603,0;5.2126,.467,0;5.6402,-.2862,0;4.3559,1.9806,0;

Duplicates CHEMBL108427_s0_t1;CHEMBL320265_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t1.sdf

Formula	C₁₂H₁₇NO₃
MW	223.27
InChIKey	DDDQUZVXHOPWLO-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	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.1057
PSA	75.85
MR	58.3242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.83577
PM7_Total_Energy_ev	-2775.43821
PM7_Electronic_Energy_ev	-18614.73108
PM7_Dipole_Debye	4.9733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.448
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	232.95
PM7_COSMO_Volue_cubic_ang	265.79
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	9.448
PM7_Energy_Gap_ev	9.368
PM7_Global_Hardness_ev	4.684
PM7_Global_Softness_ev	0.2134927412467976
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.171
PM7_Electrophilicity_ev	2.4226831767719896
OPENEYE_Name	(1~{a}~{S},4~{a}~{R},8~{a}~{R})-2-hydroxy-4~{a}-methyl-1~{a},4,5,6,7,8-hexahydronaphtho[1,8~{a}-b]oxirene-3-carboxamide
SMILES	C1(=C(CC2(CCCCC23C1O3)C)C(=O)N)O
Canonical_SMILES	NC(=O)C1=C(O)[C@H]2[C@@]3([C@](C1)(C)CCCC3)O2
InChI	1/C12H17NO3/c1-11-4-2-3-5-12(11)9(16-12)8(14)7(6-11)10(13)15/h9,14H,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/h9,14H,2-6H2,1H3,(H2,13,15)/t9-,11+,12-/m0/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;;d1s2s7;s1;s5s7;s6s9s10;s10;s2;s1;d2;s9s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s12;s12;s13;s13;s14;/rC:3.483,.9866,0;4.3394,-.5268,0;;.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;5.209,-.033,0;4.3525,1.4806,0;4.3322,-1.5267,0;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;2.8647,1.9301,0;2.224,-1.764,0;1.2241,-1.7567,0;1.7204,-2.2603,0;5.2126,.467,0;5.6402,-.2862,0;4.3559,1.9806,0;
Duplicates	CHEMBL108427_s0_t1;CHEMBL320265_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108427_s0_t1.sdf