CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27878 (7889)

Formula C₁₀H₉N

MW 143.19

InChIKey JBIJLHTVPXGSAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.0032

PSA 26.02

MR 48.3524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.29928

PM7_Total_Energy_ev -1535.64019

PM7_Electronic_Energy_ev -8138.75278

PM7_Dipole_Debye 2.07923

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.088

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 179.35

PM7_COSMO_Volue_cubic_ang 179.95

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.088

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.3285

PM7_Electronigativity_ev 4.3285

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 2.491809050405639

OPENEYE_Name naphthalen-2-amine

SMILES c1ccc2cc(ccc2c1)N

Canonical_SMILES Nc1ccc2c(c1)cccc2

InChI 1/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2

InChI_3D 1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates ChEBI27878

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27878.sdf

Formula	C₁₀H₉N
MW	143.19
InChIKey	JBIJLHTVPXGSAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.0032
PSA	26.02
MR	48.3524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.29928
PM7_Total_Energy_ev	-1535.64019
PM7_Electronic_Energy_ev	-8138.75278
PM7_Dipole_Debye	2.07923
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.088
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	179.35
PM7_COSMO_Volue_cubic_ang	179.95
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.088
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.3285
PM7_Electronigativity_ev	4.3285
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	2.491809050405639
OPENEYE_Name	naphthalen-2-amine
SMILES	c1ccc2cc(ccc2c1)N
Canonical_SMILES	Nc1ccc2c(c1)cccc2
InChI	1/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2
InChI_3D	1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	ChEBI27878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27878.sdf