CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27615 (7720)

Formula C₁₁H₁₀O

MW 158.2

InChIKey MFGWMAAZYZSWMY-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 -1.50229

PM7_Total_Energy_ev -1780.84494

PM7_Electronic_Energy_ev -9554.00891

PM7_Dipole_Debye 1.89321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 194.08

PM7_COSMO_Volue_cubic_ang 197.12

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 2.7389695290858724

OPENEYE_Name 2-naphthylmethanol

SMILES c1ccc2cc(ccc2c1)CO

Canonical_SMILES OCc1ccc2c(c1)cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,6,5,7,11,10,8,9,12/rA:22nCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;/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;5.2053,2.0084,0;-.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;4.0893,1.9411,0;4.5895,1.0752,0;5.2051,2.5084,0;

Duplicates ChEBI27615

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27615.sdf

Formula	C₁₁H₁₀O
MW	158.2
InChIKey	MFGWMAAZYZSWMY-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	-1.50229
PM7_Total_Energy_ev	-1780.84494
PM7_Electronic_Energy_ev	-9554.00891
PM7_Dipole_Debye	1.89321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	194.08
PM7_COSMO_Volue_cubic_ang	197.12
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	2.7389695290858724
OPENEYE_Name	2-naphthylmethanol
SMILES	c1ccc2cc(ccc2c1)CO
Canonical_SMILES	OCc1ccc2c(c1)cccc2
InChI	1/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
InChI_3D	1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,11,10,8,9,12/rA:22nCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;s10;s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;/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;5.2053,2.0084,0;-.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;4.0893,1.9411,0;4.5895,1.0752,0;5.2051,2.5084,0;
Duplicates	ChEBI27615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27615.sdf