CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193704_s0 (107015)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey ZXCJUHWLCBNLOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.5089

PSA 32.76

MR 45.9998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.91899

PM7_Total_Energy_ev -1979.48429

PM7_Electronic_Energy_ev -10840.16952

PM7_Dipole_Debye 1.31892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev 0.12

PM7_COSMO_Area_square_ang 199.16

PM7_COSMO_Volue_cubic_ang 210.41

PM7_Electron_Affinity_ev -0.12

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 9.766

PM7_Global_Hardness_ev 4.883

PM7_Global_Softness_ev 0.2047921359819783

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -1.22075

PM7_Electrophilicity_ev 2.3229745033790703

OPENEYE_Name [(2~{S},3~{R})-2-methyl-3-phenyl-oxiran-2-yl]methanol

SMILES c1ccc(cc1)C2C(O2)(C)CO

Canonical_SMILES OC[C@]1(C)O[C@@H]1c1ccccc1

InChI 1/C10H12O2/c1-10(7-11)9(12-10)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3

InChI_3D 1S/C10H12O2/c1-10(7-11)9(12-10)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-,10+/m1/s1

AuxInfo 1/0/N:9,1,2,3,4,5,10,6,7,8,12,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s8;s7s8;s10;s1;s2;s3;s4;s5;s7;s9;s9;s9;s10;s10;s12;/rC:-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;-1.121,1.33,0;-1.7133,-.3008,0;-.9399,.3413,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;.5,.8682,0;1.4766,-2.7084,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.9463,-2.8796,0;

Duplicates ChEBI193704_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193704_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193704_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193704_s0.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	ZXCJUHWLCBNLOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.5089
PSA	32.76
MR	45.9998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.91899
PM7_Total_Energy_ev	-1979.48429
PM7_Electronic_Energy_ev	-10840.16952
PM7_Dipole_Debye	1.31892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	0.12
PM7_COSMO_Area_square_ang	199.16
PM7_COSMO_Volue_cubic_ang	210.41
PM7_Electron_Affinity_ev	-0.12
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	9.766
PM7_Global_Hardness_ev	4.883
PM7_Global_Softness_ev	0.2047921359819783
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-1.22075
PM7_Electrophilicity_ev	2.3229745033790703
OPENEYE_Name	[(2~{S},3~{R})-2-methyl-3-phenyl-oxiran-2-yl]methanol
SMILES	c1ccc(cc1)C2C(O2)(C)CO
Canonical_SMILES	OC[C@]1(C)O[C@@H]1c1ccccc1
InChI	1/C10H12O2/c1-10(7-11)9(12-10)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3
InChI_3D	1S/C10H12O2/c1-10(7-11)9(12-10)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-,10+/m1/s1
AuxInfo	1/0/N:9,1,2,3,4,5,10,6,7,8,12,11/E:(3,4)(5,6)/rA:24cCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s8;s7s8;s10;s1;s2;s3;s4;s5;s7;s9;s9;s9;s10;s10;s12;/rC:-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;-1.121,1.33,0;-1.7133,-.3008,0;-.9399,.3413,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;.5,.8682,0;1.4766,-2.7084,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;-.7392,1.6528,0;-1.6275,-.7934,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.9463,-2.8796,0;
Duplicates	ChEBI193704_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193704_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193704_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193704_s0.sdf