CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3157 (1053)

Formula C₁₀H₁₁NO

MW 161.2

InChIKey OPRAONAUWNNOOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.9438

PSA 29.96

MR 47.0565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.41441

PM7_Total_Energy_ev -1857.98982

PM7_Electronic_Energy_ev -10270.81749

PM7_Dipole_Debye 5.54063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.127

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 194.42

PM7_COSMO_Volue_cubic_ang 202.47

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 10.127

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -5.5145

PM7_Electronigativity_ev 5.5145

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 3.2964455555555556

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

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

Canonical_SMILES O=Cc1cncc2c1CC[C@H]2C

InChI 1/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3

InChI_3D 1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1

AuxInfo 1/0/N:10,8,7,1,2,6,9,3,5,4,11,12/rA:23cCCCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;s3d4;s3;s5;s7;s4s8;s9;s1d2;d6;s1;s2;s6;s7;s7;s8;s8;s9;s10;s10;s10;/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;-3.7285,-.7291,0;-2.4186,1.5255,0;-2.0078,-2.2392,0;-.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;

Duplicates ChEBI3157;ChEBI178222_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3157.sdf

Formula	C₁₀H₁₁NO
MW	161.2
InChIKey	OPRAONAUWNNOOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.9438
PSA	29.96
MR	47.0565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.41441
PM7_Total_Energy_ev	-1857.98982
PM7_Electronic_Energy_ev	-10270.81749
PM7_Dipole_Debye	5.54063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.127
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	194.42
PM7_COSMO_Volue_cubic_ang	202.47
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	10.127
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-5.5145
PM7_Electronigativity_ev	5.5145
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	3.2964455555555556
OPENEYE_Name	(7~{R})-7-methyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridine-4-carbaldehyde
SMILES	c1c(c2c(cn1)C(CC2)C)C=O
Canonical_SMILES	O=Cc1cncc2c1CC[C@H]2C
InChI	1/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3
InChI_3D	1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1
AuxInfo	1/0/N:10,8,7,1,2,6,9,3,5,4,11,12/rA:23cCCCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s2;s3d4;s3;s5;s7;s4s8;s9;s1d2;d6;s1;s2;s6;s7;s7;s8;s8;s9;s10;s10;s10;/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;-3.7285,-.7291,0;-2.4186,1.5255,0;-2.0078,-2.2392,0;-.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;
Duplicates	ChEBI3157;ChEBI178222_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3157.sdf