CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2443 (603)

Formula C₁₀H₁₃N

MW 147.22

InChIKey ZHQQRIUYLMXDPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.4397

PSA 12.89

MR 46.635

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.79897

PM7_Total_Energy_ev -1590.30622

PM7_Electronic_Energy_ev -9210.60225

PM7_Dipole_Debye 3.52322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev 0.075

PM7_COSMO_Area_square_ang 190.02

PM7_COSMO_Volue_cubic_ang 196.46

PM7_Electron_Affinity_ev -0.075

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 2.3580781089414184

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

SMILES c1c2c(c(cn1)C)CCC2C

Canonical_SMILES C[C@H]1CCc2c1cncc2C

InChI 1/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3

InChI_3D 1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:10,9,7,6,2,1,8,5,4,3,11/rA:24cCCCCCCCCCCNHHHHHHHHHHHHH/rB:;d1;s3;s2d4;s4;s6;s3s7;s5;s8;s1d2;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/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;-2.4388,-1.9857,0;-1.2896,2.4246,0;-3.2892,.5243,0;-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;-1.9388,-1.9897,0;-2.4429,-2.4857,0;-2.9388,-1.9816,0;-1.7477,2.2243,0;-.8315,2.6249,0;-1.4899,2.8828,0;

Duplicates ChEBI2443

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2443.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2443.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2443.sdf

Formula	C₁₀H₁₃N
MW	147.22
InChIKey	ZHQQRIUYLMXDPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.4397
PSA	12.89
MR	46.635
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.79897
PM7_Total_Energy_ev	-1590.30622
PM7_Electronic_Energy_ev	-9210.60225
PM7_Dipole_Debye	3.52322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	0.075
PM7_COSMO_Area_square_ang	190.02
PM7_COSMO_Volue_cubic_ang	196.46
PM7_Electron_Affinity_ev	-0.075
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	2.3580781089414184
OPENEYE_Name	(7~{S})-4,7-dimethyl-6,7-dihydro-5~{H}-cyclopenta[c]pyridine
SMILES	c1c2c(c(cn1)C)CCC2C
Canonical_SMILES	C[C@H]1CCc2c1cncc2C
InChI	1/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3
InChI_3D	1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:10,9,7,6,2,1,8,5,4,3,11/rA:24cCCCCCCCCCCNHHHHHHHHHHHHH/rB:;d1;s3;s2d4;s4;s6;s3s7;s5;s8;s1d2;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/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;-2.4388,-1.9857,0;-1.2896,2.4246,0;-3.2892,.5243,0;-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;-1.9388,-1.9897,0;-2.4429,-2.4857,0;-2.9388,-1.9816,0;-1.7477,2.2243,0;-.8315,2.6249,0;-1.4899,2.8828,0;
Duplicates	ChEBI2443
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2443.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2443.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2443.sdf