CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190941 (104810)

Formula C₁₀H₁₃N

MW 147.22

InChIKey YVBSECQAHGIWNF-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 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.134

PSA 3.24

MR 51.243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.63853

PM7_Total_Energy_ev -1589.82988

PM7_Electronic_Energy_ev -9270.07907

PM7_Dipole_Debye 2.67277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.678

PM7_LUMO_Energy_ev 0.605

PM7_COSMO_Area_square_ang 187.08

PM7_COSMO_Volue_cubic_ang 191.51

PM7_Electron_Affinity_ev -0.605

PM7_Ionization_Energy_ev 7.678

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -3.5365

PM7_Electronigativity_ev 3.5365

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 1.5099399070385127

OPENEYE_Name 1-methyl-3,4-dihydro-2~{H}-quinoline

SMILES c1ccc2c(c1)CCCN2C

Canonical_SMILES CN1CCCc2c1cccc2

InChI 1/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3

InChI_3D 1S/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3

AuxInfo 1/0/N:10,1,2,8,3,7,4,9,5,6,11/rA:24cCCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;;s6s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;2.6125,1.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;

Duplicates ChEBI190941

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190941.sdf

Formula	C₁₀H₁₃N
MW	147.22
InChIKey	YVBSECQAHGIWNF-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	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.134
PSA	3.24
MR	51.243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.63853
PM7_Total_Energy_ev	-1589.82988
PM7_Electronic_Energy_ev	-9270.07907
PM7_Dipole_Debye	2.67277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.678
PM7_LUMO_Energy_ev	0.605
PM7_COSMO_Area_square_ang	187.08
PM7_COSMO_Volue_cubic_ang	191.51
PM7_Electron_Affinity_ev	-0.605
PM7_Ionization_Energy_ev	7.678
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-3.5365
PM7_Electronigativity_ev	3.5365
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	1.5099399070385127
OPENEYE_Name	1-methyl-3,4-dihydro-2~{H}-quinoline
SMILES	c1ccc2c(c1)CCCN2C
Canonical_SMILES	CN1CCCc2c1cccc2
InChI	1/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3
InChI_3D	1S/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3
AuxInfo	1/0/N:10,1,2,8,3,7,4,9,5,6,11/rA:24cCCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;;s6s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;2.6125,1.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;
Duplicates	ChEBI190941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190941.sdf