CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178979 (95036)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey RLNQBGQGMYNOCX-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 1.8295

PSA 50.19

MR 48.6283

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.28317

PM7_Total_Energy_ev -2153.99784

PM7_Electronic_Energy_ev -12050.1907

PM7_Dipole_Debye 2.3451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.133

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 201.58

PM7_COSMO_Volue_cubic_ang 209.99

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 10.133

PM7_Energy_Gap_ev 9.249

PM7_Global_Hardness_ev 4.6245

PM7_Global_Softness_ev 0.21623959346956428

PM7_Chemical_Potential_ev -5.5085

PM7_Electronigativity_ev 5.5085

PM7_Back_Donation_Energy_ev -1.156125

PM7_Electrophilicity_ev 3.280740863877176

OPENEYE_Name (7~{S})-7-methyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridine-4-carboxylic acid

SMILES c1c(c2c(cn1)C(CC2)C)C(=O)O

Canonical_SMILES C[C@H]1CCc2c1cncc2C(=O)O

InChI 1/C10H11NO2/c1-6-2-3-7-8(6)4-11-5-9(7)10(12)13/h4-6H,2-3H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H11NO2/c1-6-2-3-7-8(6)4-11-5-9(7)10(12)13/h4-6H,2-3H2,1H3,(H,12,13)/t6-/m0/s1

AuxInfo 1/1/N:10,8,7,2,1,9,5,4,3,6,11,12,13/E:(12,13)/F:10,8,7,2,1,9,5,4,3,6,11,13,12/rA:24cCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s3d4;s3;s5;s7;s4s8;s9;s1d2;d6;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s13;/rC:-3.2942,-.4813,0;-2.4205,1.0255,0;-2.4307,-.9857,0;-1.5515,.5155,0;-1.5581,-.4948,0;-2.4388,-1.9857,0;-.5993,-.8135,0;;-.5885,.8212,0;-.9891,1.7374,0;-3.2892,.5243,0;-3.3089,-2.4786,0;-1.5769,-2.4927,0;-3.7285,-.7291,0;-2.4186,1.5255,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-.1538,1.0683,0;-1.4472,1.5371,0;-.531,1.9378,0;-1.1894,2.1956,0;-1.5809,-2.9927,0;

Duplicates ChEBI178979

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178979.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	RLNQBGQGMYNOCX-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	1.8295
PSA	50.19
MR	48.6283
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.28317
PM7_Total_Energy_ev	-2153.99784
PM7_Electronic_Energy_ev	-12050.1907
PM7_Dipole_Debye	2.3451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.133
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	201.58
PM7_COSMO_Volue_cubic_ang	209.99
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	10.133
PM7_Energy_Gap_ev	9.249
PM7_Global_Hardness_ev	4.6245
PM7_Global_Softness_ev	0.21623959346956428
PM7_Chemical_Potential_ev	-5.5085
PM7_Electronigativity_ev	5.5085
PM7_Back_Donation_Energy_ev	-1.156125
PM7_Electrophilicity_ev	3.280740863877176
OPENEYE_Name	(7~{S})-7-methyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridine-4-carboxylic acid
SMILES	c1c(c2c(cn1)C(CC2)C)C(=O)O
Canonical_SMILES	C[C@H]1CCc2c1cncc2C(=O)O
InChI	1/C10H11NO2/c1-6-2-3-7-8(6)4-11-5-9(7)10(12)13/h4-6H,2-3H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H11NO2/c1-6-2-3-7-8(6)4-11-5-9(7)10(12)13/h4-6H,2-3H2,1H3,(H,12,13)/t6-/m0/s1
AuxInfo	1/1/N:10,8,7,2,1,9,5,4,3,6,11,12,13/E:(12,13)/F:10,8,7,2,1,9,5,4,3,6,11,13,12/rA:24cCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s3d4;s3;s5;s7;s4s8;s9;s1d2;d6;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s13;/rC:-3.2942,-.4813,0;-2.4205,1.0255,0;-2.4307,-.9857,0;-1.5515,.5155,0;-1.5581,-.4948,0;-2.4388,-1.9857,0;-.5993,-.8135,0;;-.5885,.8212,0;-.9891,1.7374,0;-3.2892,.5243,0;-3.3089,-2.4786,0;-1.5769,-2.4927,0;-3.7285,-.7291,0;-2.4186,1.5255,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-.1538,1.0683,0;-1.4472,1.5371,0;-.531,1.9378,0;-1.1894,2.1956,0;-1.5809,-2.9927,0;
Duplicates	ChEBI178979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178979.sdf