CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38137 (12261)

Formula C₁₁H₁₀O

MW 158.2

InChIKey PBLNHHSDYFYZNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.3321

PSA 20.23

MR 50.0758

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.21508

PM7_Total_Energy_ev -1780.75886

PM7_Electronic_Energy_ev -9711.34969

PM7_Dipole_Debye 1.94607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 191.87

PM7_COSMO_Volue_cubic_ang 198.44

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -4.6915

PM7_Electronigativity_ev 4.6915

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 2.7878622229259027

OPENEYE_Name 1-naphthylmethanol

SMILES c1ccc2c(c1)cccc2CO

Canonical_SMILES OCc1cccc2c1cccc2

InChI 1/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2

InChI_3D 1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2

AuxInfo 1/0/N:1,2,3,4,6,7,5,11,8,10,9,12/rA:22nCCCCCCCCCCCOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;/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;2.5959,3.5124,0;-.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;2.0985,2.5111,0;3.0985,2.5137,0;2.1622,3.7612,0;

Duplicates ChEBI38137

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38137.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38137.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38137.sdf

Formula	C₁₁H₁₀O
MW	158.2
InChIKey	PBLNHHSDYFYZNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.3321
PSA	20.23
MR	50.0758
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.21508
PM7_Total_Energy_ev	-1780.75886
PM7_Electronic_Energy_ev	-9711.34969
PM7_Dipole_Debye	1.94607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	191.87
PM7_COSMO_Volue_cubic_ang	198.44
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-4.6915
PM7_Electronigativity_ev	4.6915
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	2.7878622229259027
OPENEYE_Name	1-naphthylmethanol
SMILES	c1ccc2c(c1)cccc2CO
Canonical_SMILES	OCc1cccc2c1cccc2
InChI	1/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
InChI_3D	1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,11,8,10,9,12/rA:22nCCCCCCCCCCCOHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;/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;2.5959,3.5124,0;-.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;2.0985,2.5111,0;3.0985,2.5137,0;2.1622,3.7612,0;
Duplicates	ChEBI38137
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38137.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38137.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38137.sdf