CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191503 (105298)

Formula C₁₁H₁₀O₂

MW 174.2

InChIKey BOTGCZBEERTTDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.554

PSA 29.46

MR 52.463

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.79389

PM7_Total_Energy_ev -2075.90097

PM7_Electronic_Energy_ev -11482.1143

PM7_Dipole_Debye 1.88274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 200.82

PM7_COSMO_Volue_cubic_ang 209.31

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 2.65162630480167

OPENEYE_Name 4-methoxynaphthalen-1-ol

SMILES c1ccc2c(c1)c(ccc2OC)O

Canonical_SMILES COc1ccc(c2c1cccc2)O

InChI 1/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3

InChI_3D 1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3

AuxInfo 1/0/N:11,1,2,3,4,5,6,7,8,9,10,12,13/rA:23nCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;s9;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4632,3.0147,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;3.2121,3.4471,0;3.7144,2.5824,0;3.8956,3.2659,0;3.0367,-1.749,0;

Duplicates ChEBI191503

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191503.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191503.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191503.sdf

Formula	C₁₁H₁₀O₂
MW	174.2
InChIKey	BOTGCZBEERTTDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.554
PSA	29.46
MR	52.463
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.79389
PM7_Total_Energy_ev	-2075.90097
PM7_Electronic_Energy_ev	-11482.1143
PM7_Dipole_Debye	1.88274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	200.82
PM7_COSMO_Volue_cubic_ang	209.31
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	2.65162630480167
OPENEYE_Name	4-methoxynaphthalen-1-ol
SMILES	c1ccc2c(c1)c(ccc2OC)O
Canonical_SMILES	COc1ccc(c2c1cccc2)O
InChI	1/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3
InChI_3D	1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,6,7,8,9,10,12,13/rA:23nCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;s9;s10s11;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4632,3.0147,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;3.2121,3.4471,0;3.7144,2.5824,0;3.8956,3.2659,0;3.0367,-1.749,0;
Duplicates	ChEBI191503
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191503.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191503.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191503.sdf