CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9922 (4543)

Formula C₁₁H₁₅NO

MW 177.25

InChIKey ZRJLCVQCZVXUFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

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 1.55

logP 2.2777

PSA 22.12

MR 52.527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.3227

PM7_Total_Energy_ev -2034.84104

PM7_Electronic_Energy_ev -12322.83091

PM7_Dipole_Debye 3.67066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 219.66

PM7_COSMO_Volue_cubic_ang 230.83

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 9.674

PM7_Global_Hardness_ev 4.837

PM7_Global_Softness_ev 0.20673971469919372

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.20925

PM7_Electrophilicity_ev 2.4445698780235685

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

SMILES c1c2c(c(cn1)COC)CCC2C

Canonical_SMILES COCc1cncc2c1CC[C@@H]2C

InChI 1/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3

InChI_3D 1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:9,10,7,6,2,1,11,8,5,4,3,12,13/rA:28cCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s3;s2d4;s4;s6;s3s7;s8;;s5;s1d2;s10s11;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5515,.5155,0;-1.5581,-.4948,0;-2.4307,-.9857,0;-.5993,-.8135,0;;-.5885,.8212,0;-1.2896,2.4246,0;-2.455,-3.9856,0;-2.4388,-1.9857,0;-3.2892,.5243,0;-2.4469,-2.9856,0;-2.4186,1.5255,0;-3.7285,-.7291,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-.1538,1.0683,0;-1.7477,2.2243,0;-.8315,2.6249,0;-1.4899,2.8828,0;-1.9551,-3.9897,0;-2.955,-3.9815,0;-2.4591,-4.4856,0;-1.9388,-1.9897,0;-2.9388,-1.9816,0;

Duplicates ChEBI9922

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9922.sdf

Formula	C₁₁H₁₅NO
MW	177.25
InChIKey	ZRJLCVQCZVXUFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
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	1.55
logP	2.2777
PSA	22.12
MR	52.527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.3227
PM7_Total_Energy_ev	-2034.84104
PM7_Electronic_Energy_ev	-12322.83091
PM7_Dipole_Debye	3.67066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	219.66
PM7_COSMO_Volue_cubic_ang	230.83
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	9.674
PM7_Global_Hardness_ev	4.837
PM7_Global_Softness_ev	0.20673971469919372
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.20925
PM7_Electrophilicity_ev	2.4445698780235685
OPENEYE_Name	(7~{S})-4-(methoxymethyl)-7-methyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridine
SMILES	c1c2c(c(cn1)COC)CCC2C
Canonical_SMILES	COCc1cncc2c1CC[C@@H]2C
InChI	1/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3
InChI_3D	1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:9,10,7,6,2,1,11,8,5,4,3,12,13/rA:28cCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s3;s2d4;s4;s6;s3s7;s8;;s5;s1d2;s10s11;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-2.4205,1.0255,0;-3.2942,-.4813,0;-1.5515,.5155,0;-1.5581,-.4948,0;-2.4307,-.9857,0;-.5993,-.8135,0;;-.5885,.8212,0;-1.2896,2.4246,0;-2.455,-3.9856,0;-2.4388,-1.9857,0;-3.2892,.5243,0;-2.4469,-2.9856,0;-2.4186,1.5255,0;-3.7285,-.7291,0;-.168,-1.0664,0;-.8057,-1.2689,0;.3738,.3321,0;.3694,-.337,0;-.1538,1.0683,0;-1.7477,2.2243,0;-.8315,2.6249,0;-1.4899,2.8828,0;-1.9551,-3.9897,0;-2.955,-3.9815,0;-2.4591,-4.4856,0;-1.9388,-1.9897,0;-2.9388,-1.9816,0;
Duplicates	ChEBI9922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9922.sdf