CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10319 (4703)

Formula C₁₀H₈O

MW 144.17

InChIKey KJCVRFUGPWSIIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.5454

PSA 20.23

MR 45.971

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.13691

PM7_Total_Energy_ev -1631.13443

PM7_Electronic_Energy_ev -8326.29574

PM7_Dipole_Debye 0.92752

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 174.33

PM7_COSMO_Volue_cubic_ang 176.21

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 2.687132300319489

OPENEYE_Name naphthalen-1-ol

SMILES c1ccc2c(c1)cccc2O

Canonical_SMILES Oc1cccc2c1cccc2

InChI 1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

InChI_3D 1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11/rA:19nCCCCCCCCCCOHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s1;s2;s3;s4;s5;s6;s7;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;

Duplicates ChEBI10319

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10319.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10319.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10319.sdf

Formula	C₁₀H₈O
MW	144.17
InChIKey	KJCVRFUGPWSIIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.5454
PSA	20.23
MR	45.971
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.13691
PM7_Total_Energy_ev	-1631.13443
PM7_Electronic_Energy_ev	-8326.29574
PM7_Dipole_Debye	0.92752
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	174.33
PM7_COSMO_Volue_cubic_ang	176.21
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	2.687132300319489
OPENEYE_Name	naphthalen-1-ol
SMILES	c1ccc2c(c1)cccc2O
Canonical_SMILES	Oc1cccc2c1cccc2
InChI	1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
InChI_3D	1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11/rA:19nCCCCCCCCCCOHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s1;s2;s3;s4;s5;s6;s7;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;
Duplicates	ChEBI10319
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10319.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10319.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10319.sdf