CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50450 (14415)

Formula C₁₀H₉N

MW 143.19

InChIKey RUFPHBVGCFYCNW-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 41.57507

PM7_Total_Energy_ev -1535.62121

PM7_Electronic_Energy_ev -8213.86356

PM7_Dipole_Debye 2.09864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.96

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 177.43

PM7_COSMO_Volue_cubic_ang 180.07

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 7.96

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -4.2175

PM7_Electronigativity_ev 4.2175

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 2.3763936205744822

OPENEYE_Name naphthalen-1-amine

SMILES c1ccc2c(c1)cccc2N

Canonical_SMILES Nc1cccc2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.1648,2.7612,0;3.0309,2.7636,0;

Duplicates ChEBI50450

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50450.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50450.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50450.sdf

Formula	C₁₀H₉N
MW	143.19
InChIKey	RUFPHBVGCFYCNW-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	41.57507
PM7_Total_Energy_ev	-1535.62121
PM7_Electronic_Energy_ev	-8213.86356
PM7_Dipole_Debye	2.09864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.96
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	177.43
PM7_COSMO_Volue_cubic_ang	180.07
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	7.96
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-4.2175
PM7_Electronigativity_ev	4.2175
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	2.3763936205744822
OPENEYE_Name	naphthalen-1-amine
SMILES	c1ccc2c(c1)cccc2N
Canonical_SMILES	Nc1cccc2c1cccc2
InChI	1/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
InChI_3D	1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11/rA:20nCCCCCCCCCCNHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.1648,2.7612,0;3.0309,2.7636,0;
Duplicates	ChEBI50450
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50450.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50450.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50450.sdf