CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34013 (10604)

Formula C₁₈H₁₈O₂

MW 266.34

InChIKey HJVFIQKBLPQQDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 4.5357

PSA 40.46

MR 83.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.11359

PM7_Total_Energy_ev -3044.33522

PM7_Electronic_Energy_ev -21808.0131

PM7_Dipole_Debye 2.28661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 292.64

PM7_COSMO_Volue_cubic_ang 335.88

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.481150994300958

OPENEYE_Name (1~{R})-1-ethyl-2-(4-hydroxyphenyl)-3-methyl-1~{H}-inden-5-ol

SMILES c1cc(ccc1C2=C(c3cc(ccc3C2CC)O)C)O

Canonical_SMILES CC[C@@H]1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O

InChI 1/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3

InChI_3D 1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:17,16,18,1,2,4,5,6,3,7,14,8,11,12,15,10,9,13,19,20/E:(4,5)(6,7)/rA:38cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8;s9d13;s10s13;s14;;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;3.0028,-2.2695,0;1.8805,2.1382,0;2.2871,1.2246,0;7.2962,-.5034,0;-.8653,-1.507,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;3.1268,.561,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;1.4237,1.9348,0;2.3373,2.3415,0;1.6772,2.595,0;1.8304,1.0213,0;2.7439,1.4279,0;7.5462,-.0703,0;-.8646,-2.007,0;

Duplicates ChEBI34013;ChEBI34022

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34013.sdf

Formula	C₁₈H₁₈O₂
MW	266.34
InChIKey	HJVFIQKBLPQQDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	4.5357
PSA	40.46
MR	83.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.11359
PM7_Total_Energy_ev	-3044.33522
PM7_Electronic_Energy_ev	-21808.0131
PM7_Dipole_Debye	2.28661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	292.64
PM7_COSMO_Volue_cubic_ang	335.88
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.481150994300958
OPENEYE_Name	(1~{R})-1-ethyl-2-(4-hydroxyphenyl)-3-methyl-1~{H}-inden-5-ol
SMILES	c1cc(ccc1C2=C(c3cc(ccc3C2CC)O)C)O
Canonical_SMILES	CC[C@@H]1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O
InChI	1/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3
InChI_3D	1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:17,16,18,1,2,4,5,6,3,7,14,8,11,12,15,10,9,13,19,20/E:(4,5)(6,7)/rA:38cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8;s9d13;s10s13;s14;;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:4.7832,.364,0;4.7834,-1.371,0;.868,.5079,0;5.7884,.364,0;5.7886,-1.371,0;;.868,-1.5037,0;4.2858,-.5035,0;1.736,-1.0071,0;1.736,0,0;6.2962,-.5034,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;3.0028,-2.2695,0;1.8805,2.1382,0;2.2871,1.2246,0;7.2962,-.5034,0;-.8653,-1.507,0;4.5326,.7966,0;4.5327,-1.8037,0;.868,1.0079,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.8677,-2.0037,0;3.1268,.561,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;1.4237,1.9348,0;2.3373,2.3415,0;1.6772,2.595,0;1.8304,1.0213,0;2.7439,1.4279,0;7.5462,-.0703,0;-.8646,-2.007,0;
Duplicates	ChEBI34013;ChEBI34022
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34013.sdf