CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194884 (108073)

Formula C₉H₁₂N₂

MW 148.21

InChIKey HBWCJMBLUCNJIS-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.8861

PSA 24.92

MR 49.1027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.53795

PM7_Total_Energy_ev -1640.17238

PM7_Electronic_Energy_ev -9242.8796

PM7_Dipole_Debye 2.16713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev 0.352

PM7_COSMO_Area_square_ang 186.16

PM7_COSMO_Volue_cubic_ang 186.88

PM7_Electron_Affinity_ev -0.352

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -3.9405

PM7_Electronigativity_ev 3.9405

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 1.8086826150262085

OPENEYE_Name 7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

SMILES c1cc(nc2c1CCCN2)C

Canonical_SMILES Cc1ccc2c(n1)NCCC2

InChI 1/C9H12N2/c1-7-4-5-8-3-2-6-10-9(8)11-7/h4-5H,2-3,6H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H12N2/c1-7-4-5-8-3-2-6-10-9(8)11-7/h4-5H,2-3,6H2,1H3,(H,10,11)

AuxInfo 1/1/N:9,7,6,2,1,8,4,3,5,11,10/F:m/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;s3;s6;s7;s4;d4s5;s5s8;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;/rC:.8707,-.4993,0;;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.8675,1.5063,0;.8707,1.5185,0;2.6125,1.5125,0;.8712,-.9993,0;-.4326,-.2506,0;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;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;2.614,2.0125,0;

Duplicates ChEBI194884

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194884.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194884.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194884.sdf

Formula	C₉H₁₂N₂
MW	148.21
InChIKey	HBWCJMBLUCNJIS-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.8861
PSA	24.92
MR	49.1027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.53795
PM7_Total_Energy_ev	-1640.17238
PM7_Electronic_Energy_ev	-9242.8796
PM7_Dipole_Debye	2.16713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	0.352
PM7_COSMO_Area_square_ang	186.16
PM7_COSMO_Volue_cubic_ang	186.88
PM7_Electron_Affinity_ev	-0.352
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-3.9405
PM7_Electronigativity_ev	3.9405
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	1.8086826150262085
OPENEYE_Name	7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILES	c1cc(nc2c1CCCN2)C
Canonical_SMILES	Cc1ccc2c(n1)NCCC2
InChI	1/C9H12N2/c1-7-4-5-8-3-2-6-10-9(8)11-7/h4-5H,2-3,6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H12N2/c1-7-4-5-8-3-2-6-10-9(8)11-7/h4-5H,2-3,6H2,1H3,(H,10,11)
AuxInfo	1/1/N:9,7,6,2,1,8,4,3,5,11,10/F:m/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;s3;s6;s7;s4;d4s5;s5s8;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;/rC:.8707,-.4993,0;;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.8675,1.5063,0;.8707,1.5185,0;2.6125,1.5125,0;.8712,-.9993,0;-.4326,-.2506,0;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;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;2.614,2.0125,0;
Duplicates	ChEBI194884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194884.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194884.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194884.sdf