CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192485_s0 (106069)

Formula C₁₁H₁₂O₂

MW 176.21

InChIKey ISBMHLUJIIODOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 1.4161

PSA 40.46

MR 51.4816

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.39836

PM7_Total_Energy_ev -2103.54724

PM7_Electronic_Energy_ev -12036.69516

PM7_Dipole_Debye 2.52415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 203.87

PM7_COSMO_Volue_cubic_ang 213.92

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 2.7226494905048635

OPENEYE_Name (1~{S},2~{R})-7-methyl-1,2-dihydronaphthalene-1,2-diol

SMILES c1cc(cc2c1C=CC(C2O)O)C

Canonical_SMILES Cc1cc2[C@H](O)[C@H](O)C=Cc2cc1

InChI 1/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3

InChI_3D 1S/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3/t10-,11+/m1/s1

AuxInfo 1/0/N:11,2,1,7,8,3,6,4,5,10,9,13,12/rA:25cCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s5;s8s9;s6;s9;s10;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;1.9555,2.276,0;4.0722,2.6523,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;2.1247,2.7465,0;4.5646,2.7391,0;

Duplicates ChEBI192485_s0;ChEBI192696;ChEBI192697

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192485_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192485_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192485_s0.sdf

Formula	C₁₁H₁₂O₂
MW	176.21
InChIKey	ISBMHLUJIIODOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	1.4161
PSA	40.46
MR	51.4816
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.39836
PM7_Total_Energy_ev	-2103.54724
PM7_Electronic_Energy_ev	-12036.69516
PM7_Dipole_Debye	2.52415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	203.87
PM7_COSMO_Volue_cubic_ang	213.92
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	2.7226494905048635
OPENEYE_Name	(1~{S},2~{R})-7-methyl-1,2-dihydronaphthalene-1,2-diol
SMILES	c1cc(cc2c1C=CC(C2O)O)C
Canonical_SMILES	Cc1cc2[C@H](O)[C@H](O)C=Cc2cc1
InChI	1/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3
InChI_3D	1S/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3/t10-,11+/m1/s1
AuxInfo	1/0/N:11,2,1,7,8,3,6,4,5,10,9,13,12/rA:25cCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s5;s8s9;s6;s9;s10;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s13;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;1.9555,2.276,0;4.0722,2.6523,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;2.1247,2.7465,0;4.5646,2.7391,0;
Duplicates	ChEBI192485_s0;ChEBI192696;ChEBI192697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192485_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192485_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192485_s0.sdf