CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194901 (108089)

Formula C₁₀H₁₃N

MW 147.22

InChIKey YIIPMCFBCZKCFB-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 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.4911

PSA 12.03

MR 51.3077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.91375

PM7_Total_Energy_ev -1590.25226

PM7_Electronic_Energy_ev -9237.7898

PM7_Dipole_Debye 2.37306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.802

PM7_LUMO_Energy_ev 0.582

PM7_COSMO_Area_square_ang 187.67

PM7_COSMO_Volue_cubic_ang 192.5

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev 7.802

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -3.61

PM7_Electronigativity_ev 3.61

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 1.5544012404580152

OPENEYE_Name 8-methyl-1,2,3,4-tetrahydroquinoline

SMILES c1cc2c(c(c1)C)NCCC2

Canonical_SMILES Cc1cccc2c1NCCC2

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

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

AuxInfo 1/0/N:10,1,8,3,2,7,9,5,4,6,11/rA:24nCCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;s8;s5;s6s9;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5185,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.8707,2.5185,0;2.6125,1.5125,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;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;1.3707,2.5185,0;.8707,3.0185,0;.3707,2.5185,0;2.614,2.0125,0;

Duplicates ChEBI194901

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194901.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194901.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194901.sdf

Formula	C₁₀H₁₃N
MW	147.22
InChIKey	YIIPMCFBCZKCFB-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	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.4911
PSA	12.03
MR	51.3077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.91375
PM7_Total_Energy_ev	-1590.25226
PM7_Electronic_Energy_ev	-9237.7898
PM7_Dipole_Debye	2.37306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.802
PM7_LUMO_Energy_ev	0.582
PM7_COSMO_Area_square_ang	187.67
PM7_COSMO_Volue_cubic_ang	192.5
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	7.802
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-3.61
PM7_Electronigativity_ev	3.61
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	1.5544012404580152
OPENEYE_Name	8-methyl-1,2,3,4-tetrahydroquinoline
SMILES	c1cc2c(c(c1)C)NCCC2
Canonical_SMILES	Cc1cccc2c1NCCC2
InChI	1/C10H13N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2,4-5,11H,3,6-7H2,1H3
InChI_3D	1S/C10H13N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2,4-5,11H,3,6-7H2,1H3
AuxInfo	1/0/N:10,1,8,3,2,7,9,5,4,6,11/rA:24nCCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s7;s8;s5;s6s9;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5185,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.8707,2.5185,0;2.6125,1.5125,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;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;1.3707,2.5185,0;.8707,3.0185,0;.3707,2.5185,0;2.614,2.0125,0;
Duplicates	ChEBI194901
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194901.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194901.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194901.sdf