CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9424_p7 (4286)

Formula C₁₁H₁₈NO

MW 180.27

InChIKey QGCAKXUASFKRJA-VTTBCXQKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.4814

PSA 21.51

MR 58.2627

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.93552

PM7_Total_Energy_ev -2068.89808

PM7_Electronic_Energy_ev -13369.86661

PM7_Dipole_Debye 12.21248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.088

PM7_LUMO_Energy_ev -4.199

PM7_COSMO_Area_square_ang 222.23

PM7_COSMO_Volue_cubic_ang 243.56

PM7_Electron_Affinity_ev 4.199

PM7_Ionization_Energy_ev 13.088

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -8.6435

PM7_Electronigativity_ev 8.6435

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 8.40478031837102

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

SMILES C1=C2C(C[NH+](CC2C)C)C(C1=O)C

Canonical_SMILES C[N@@H+]1C[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/p+1/fC11H18NO/h12H/q+1

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/p+1/t7-,8-,10-/m0/s1

AuxInfo 1/1/N:9,10,11,1,5,4,7,8,2,6,3,12,13/F:m/rA:31cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s12;/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;-5.0136,.2263,0;-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;-4.9285,-.2664,0;-5.0988,.719,0;-5.5063,.1412,0;-3.4593,.9945,0;

Duplicates ChEBI9424_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p7.sdf

Formula	C₁₁H₁₈NO
MW	180.27
InChIKey	QGCAKXUASFKRJA-VTTBCXQKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.4814
PSA	21.51
MR	58.2627
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.93552
PM7_Total_Energy_ev	-2068.89808
PM7_Electronic_Energy_ev	-13369.86661
PM7_Dipole_Debye	12.21248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.088
PM7_LUMO_Energy_ev	-4.199
PM7_COSMO_Area_square_ang	222.23
PM7_COSMO_Volue_cubic_ang	243.56
PM7_Electron_Affinity_ev	4.199
PM7_Ionization_Energy_ev	13.088
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-8.6435
PM7_Electronigativity_ev	8.6435
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	8.40478031837102
OPENEYE_Name	(2~{R},4~{R},7~{S},7~{a}~{S})-2,4,7-trimethyl-1,2,3,4,7,7~{a}-hexahydrocyclopenta[c]pyridin-2-ium-6-one
SMILES	C1=C2C(C[NH+](CC2C)C)C(C1=O)C
Canonical_SMILES	C[N@@H+]1C[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/p+1/fC11H18NO/h12H/q+1
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/p+1/t7-,8-,10-/m0/s1
AuxInfo	1/1/N:9,10,11,1,5,4,7,8,2,6,3,12,13/F:m/rA:31cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s12;/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;-5.0136,.2263,0;-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;-4.9285,-.2664,0;-5.0988,.719,0;-5.5063,.1412,0;-3.4593,.9945,0;
Duplicates	ChEBI9424_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9424_p7.sdf