CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9424_p0 (4285)

Formula C₁₁H₁₇NO

MW 179.26

InChIKey QGCAKXUASFKRJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.2672

PSA 20.31

MR 57.3

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.61643

PM7_Total_Energy_ev -2061.97633

PM7_Electronic_Energy_ev -13067.10074

PM7_Dipole_Debye 4.28071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 219.87

PM7_COSMO_Volue_cubic_ang 239.28

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 9.069

PM7_Global_Hardness_ev 4.5345

PM7_Global_Softness_ev 0.22053148086889404

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.133625

PM7_Electrophilicity_ev 2.2933245396405337

OPENEYE_Name (2~{R},4~{R},7~{S},7~{a}~{S})-2,4,7-trimethyl-3,4,7,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyridin-6-one

SMILES C1=C2C(CN(CC2C)C)C(C1=O)C

Canonical_SMILES CN1C[C@H](C)C2=CC(=O)[C@H]([C@@H]2C1)C

InChI 1/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3

InChI_3D 1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/t7-,8-,10-/m0/s1

AuxInfo 1/0/N:9,10,11,1,5,4,7,8,2,6,3,12,13/rA:30cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2s4;s2s5;s3s6;s7;s8;;s4s5s11;d3;s1;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.5993,-.8135,0;-1.5581,-.4948,0;;-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5515,.5155,0;-2.4307,-.9857,0;-.5885,.8212,0;-1.3181,-2.3365,0;.9328,1.6862,0;-4.1539,1.0266,0;-3.2892,.5243,0;1,-.0066,0;-.448,-1.29,0;-2.7409,1.4093,0;-2.0973,1.407,0;-3.4676,-.9503,0;-3.7862,-.392,0;-1.9862,.2685,0;-2.7548,-1.3664,0;-.7888,1.2793,0;-.9322,-2.0186,0;-1.0002,-2.7224,0;-1.704,-2.6544,0;.6857,2.1208,0;1.1799,1.2515,0;1.3674,1.9333,0;-4.405,.5942,0;-3.9028,1.4589,0;-4.5863,1.2777,0;

Duplicates ChEBI9424_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p0.sdf

Formula	C₁₁H₁₇NO
MW	179.26
InChIKey	QGCAKXUASFKRJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.2672
PSA	20.31
MR	57.3
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.61643
PM7_Total_Energy_ev	-2061.97633
PM7_Electronic_Energy_ev	-13067.10074
PM7_Dipole_Debye	4.28071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	219.87
PM7_COSMO_Volue_cubic_ang	239.28
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	9.069
PM7_Global_Hardness_ev	4.5345
PM7_Global_Softness_ev	0.22053148086889404
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.133625
PM7_Electrophilicity_ev	2.2933245396405337
OPENEYE_Name	(2~{R},4~{R},7~{S},7~{a}~{S})-2,4,7-trimethyl-3,4,7,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyridin-6-one
SMILES	C1=C2C(CN(CC2C)C)C(C1=O)C
Canonical_SMILES	CN1C[C@H](C)C2=CC(=O)[C@H]([C@@H]2C1)C
InChI	1/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3
InChI_3D	1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/t7-,8-,10-/m0/s1
AuxInfo	1/0/N:9,10,11,1,5,4,7,8,2,6,3,12,13/rA:30cCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2s4;s2s5;s3s6;s7;s8;;s4s5s11;d3;s1;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.5993,-.8135,0;-1.5581,-.4948,0;;-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5515,.5155,0;-2.4307,-.9857,0;-.5885,.8212,0;-1.3181,-2.3365,0;.9328,1.6862,0;-4.1539,1.0266,0;-3.2892,.5243,0;1,-.0066,0;-.448,-1.29,0;-2.7409,1.4093,0;-2.0973,1.407,0;-3.4676,-.9503,0;-3.7862,-.392,0;-1.9862,.2685,0;-2.7548,-1.3664,0;-.7888,1.2793,0;-.9322,-2.0186,0;-1.0002,-2.7224,0;-1.704,-2.6544,0;.6857,2.1208,0;1.1799,1.2515,0;1.3674,1.9333,0;-4.405,.5942,0;-3.9028,1.4589,0;-4.5863,1.2777,0;
Duplicates	ChEBI9424_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p0.sdf