CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181017_t0 (96736)

Formula C₁₅H₂₃NO₂

MW 249.35

InChIKey VZBUSXXYCPQEIC-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.2402

PSA 53.09

MR 77.1587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.8219

PM7_Total_Energy_ev -2930.82593

PM7_Electronic_Energy_ev -20835.92039

PM7_Dipole_Debye 3.65802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 307.41

PM7_COSMO_Volue_cubic_ang 334.75

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 8.734

PM7_Global_Hardness_ev 4.367

PM7_Global_Softness_ev 0.2289901534234028

PM7_Chemical_Potential_ev -4.391

PM7_Electronigativity_ev 4.391

PM7_Back_Donation_Energy_ev -1.09175

PM7_Electrophilicity_ev 2.207565949164186

OPENEYE_Name 5-butyl-4-hydroxy-3-methyl-6-(3-methylbut-2-enyl)-1~{H}-pyridin-2-one

SMILES c1(c(c(c([nH]c1=O)CC=C(C)C)CCCC)O)C

Canonical_SMILES CCCCc1c(CC=C(C)C)[nH]c(=O)c(c1O)C

InChI 1/C15H23NO2/c1-5-6-7-12-13(9-8-10(2)3)16-15(18)11(4)14(12)17/h8H,5-7,9H2,1-4H3,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C15H23NO2/c1-5-6-7-12-13(9-8-10(2)3)16-15(18)11(4)14(12)17/h8H,5-7,9H2,1-4H3,(H2,16,17,18)

AuxInfo 1/1/N:11,9,10,8,14,15,12,6,13,7,1,2,4,3,5,16,18,17/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;d6;s1;s7;s7;;s2;s4s6;s11;s12s14;s4s5;d5;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.6025,2.4976,0;3.467,1.995,0;-1.7328,-.0038,0;4.3345,2.4925,0;3.4641,.995,0;4.9777,-1.8835,0;2.3818,-.3797,0;1.735,2.0001,0;4.1124,-1.3822,0;3.2471,-.881,0;0,2.0104,0;-1.735,2.0001,0;0,-1,0;2.604,2.9976,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;2.6324,.053,0;2.1311,-.8123,0;1.4863,2.4339,0;1.9837,1.5664,0;3.8617,-1.8149,0;4.363,-.9496,0;3.4977,-.4483,0;2.9964,-1.3136,0;0,2.5104,0;.433,-1.25,0;

Duplicates ChEBI181017_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181017_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181017_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181017_t0.sdf

Formula	C₁₅H₂₃NO₂
MW	249.35
InChIKey	VZBUSXXYCPQEIC-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.2402
PSA	53.09
MR	77.1587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.8219
PM7_Total_Energy_ev	-2930.82593
PM7_Electronic_Energy_ev	-20835.92039
PM7_Dipole_Debye	3.65802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	307.41
PM7_COSMO_Volue_cubic_ang	334.75
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	8.734
PM7_Global_Hardness_ev	4.367
PM7_Global_Softness_ev	0.2289901534234028
PM7_Chemical_Potential_ev	-4.391
PM7_Electronigativity_ev	4.391
PM7_Back_Donation_Energy_ev	-1.09175
PM7_Electrophilicity_ev	2.207565949164186
OPENEYE_Name	5-butyl-4-hydroxy-3-methyl-6-(3-methylbut-2-enyl)-1~{H}-pyridin-2-one
SMILES	c1(c(c(c([nH]c1=O)CC=C(C)C)CCCC)O)C
Canonical_SMILES	CCCCc1c(CC=C(C)C)[nH]c(=O)c(c1O)C
InChI	1/C15H23NO2/c1-5-6-7-12-13(9-8-10(2)3)16-15(18)11(4)14(12)17/h8H,5-7,9H2,1-4H3,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C15H23NO2/c1-5-6-7-12-13(9-8-10(2)3)16-15(18)11(4)14(12)17/h8H,5-7,9H2,1-4H3,(H2,16,17,18)
AuxInfo	1/1/N:11,9,10,8,14,15,12,6,13,7,1,2,4,3,5,16,18,17/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;d6;s1;s7;s7;;s2;s4s6;s11;s12s14;s4s5;d5;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.6025,2.4976,0;3.467,1.995,0;-1.7328,-.0038,0;4.3345,2.4925,0;3.4641,.995,0;4.9777,-1.8835,0;2.3818,-.3797,0;1.735,2.0001,0;4.1124,-1.3822,0;3.2471,-.881,0;0,2.0104,0;-1.735,2.0001,0;0,-1,0;2.604,2.9976,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;2.6324,.053,0;2.1311,-.8123,0;1.4863,2.4339,0;1.9837,1.5664,0;3.8617,-1.8149,0;4.363,-.9496,0;3.4977,-.4483,0;2.9964,-1.3136,0;0,2.5104,0;.433,-1.25,0;
Duplicates	ChEBI181017_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181017_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181017_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181017_t0.sdf