CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191963_s0 (105671)

Formula C₁₈H₂₀O₂

MW 268.35

InChIKey ZKPOKMVYMMMNAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

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 3.75

logP 4.0851

PSA 40.46

MR 81.787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.88847

PM7_Total_Energy_ev -3071.75511

PM7_Electronic_Energy_ev -23482.37983

PM7_Dipole_Debye 1.61605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev 0.102

PM7_COSMO_Area_square_ang 285.17

PM7_COSMO_Volue_cubic_ang 340.65

PM7_Electron_Affinity_ev -0.102

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.966

PM7_Global_Hardness_ev 4.483

PM7_Global_Softness_ev 0.2230649118893598

PM7_Chemical_Potential_ev -4.381

PM7_Electronigativity_ev 4.381

PM7_Back_Donation_Energy_ev -1.12075

PM7_Electrophilicity_ev 2.1406603836716482

OPENEYE_Name (3~{S})-3-(2-hydroxyphenyl)-1,1,3-trimethyl-indan-5-ol

SMILES c1ccc(c(c1)C2(c3cc(ccc3C(C2)(C)C)O)C)O

Canonical_SMILES Oc1ccc2c(c1)[C@](C)(CC2(C)C)c1ccccc1O

InChI 1/C18H20O2/c1-17(2)11-18(3,14-6-4-5-7-16(14)20)15-10-12(19)8-9-13(15)17/h4-10,19-20H,11H2,1-3H3

InChI_3D 1S/C18H20O2/c1-17(2)11-18(3,14-6-4-5-7-16(14)20)15-10-12(19)8-9-13(15)17/h4-10,19-20H,11H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:17,18,16,1,2,3,5,6,4,7,13,11,8,9,10,12,15,14,19,20/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;s7d8;s6d7;d5s9;;s9s10s13;s8s13;s14;s15;s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:5.9444,-2.1883,0;5.9502,-3.1883,0;5.0784,-1.6883,0;.868,.5079,0;5.0812,-3.6935,0;;.868,-1.5037,0;1.736,0,0;4.2093,-2.1935,0;1.736,-1.0071,0;0,-1.0058,0;4.2063,-3.1986,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;2.287,-2.2319,0;2.2871,1.2246,0;4.2093,1.186,0;-.8653,-1.507,0;3.3417,-3.7011,0;6.3767,-1.9371,0;6.3843,-3.4364,0;5.0776,-1.1883,0;.868,1.0079,0;5.0841,-4.1935,0;-.4337,.2487,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;1.8304,1.0213,0;2.0838,1.6814,0;2.7439,1.4279,0;3.9593,1.619,0;4.6423,1.436,0;4.4593,.753,0;-.8646,-2.007,0;3.3432,-4.2011,0;

Duplicates ChEBI191963_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191963_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191963_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191963_s0.sdf

Formula	C₁₈H₂₀O₂
MW	268.35
InChIKey	ZKPOKMVYMMMNAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
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	3.75
logP	4.0851
PSA	40.46
MR	81.787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.88847
PM7_Total_Energy_ev	-3071.75511
PM7_Electronic_Energy_ev	-23482.37983
PM7_Dipole_Debye	1.61605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	0.102
PM7_COSMO_Area_square_ang	285.17
PM7_COSMO_Volue_cubic_ang	340.65
PM7_Electron_Affinity_ev	-0.102
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.966
PM7_Global_Hardness_ev	4.483
PM7_Global_Softness_ev	0.2230649118893598
PM7_Chemical_Potential_ev	-4.381
PM7_Electronigativity_ev	4.381
PM7_Back_Donation_Energy_ev	-1.12075
PM7_Electrophilicity_ev	2.1406603836716482
OPENEYE_Name	(3~{S})-3-(2-hydroxyphenyl)-1,1,3-trimethyl-indan-5-ol
SMILES	c1ccc(c(c1)C2(c3cc(ccc3C(C2)(C)C)O)C)O
Canonical_SMILES	Oc1ccc2c(c1)[C@](C)(CC2(C)C)c1ccccc1O
InChI	1/C18H20O2/c1-17(2)11-18(3,14-6-4-5-7-16(14)20)15-10-12(19)8-9-13(15)17/h4-10,19-20H,11H2,1-3H3
InChI_3D	1S/C18H20O2/c1-17(2)11-18(3,14-6-4-5-7-16(14)20)15-10-12(19)8-9-13(15)17/h4-10,19-20H,11H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:17,18,16,1,2,3,5,6,4,7,13,11,8,9,10,12,15,14,19,20/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4;d3;s7d8;s6d7;d5s9;;s9s10s13;s8s13;s14;s15;s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:5.9444,-2.1883,0;5.9502,-3.1883,0;5.0784,-1.6883,0;.868,.5079,0;5.0812,-3.6935,0;;.868,-1.5037,0;1.736,0,0;4.2093,-2.1935,0;1.736,-1.0071,0;0,-1.0058,0;4.2063,-3.1986,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;2.287,-2.2319,0;2.2871,1.2246,0;4.2093,1.186,0;-.8653,-1.507,0;3.3417,-3.7011,0;6.3767,-1.9371,0;6.3843,-3.4364,0;5.0776,-1.1883,0;.868,1.0079,0;5.0841,-4.1935,0;-.4337,.2487,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;1.8304,1.0213,0;2.0838,1.6814,0;2.7439,1.4279,0;3.9593,1.619,0;4.6423,1.436,0;4.4593,.753,0;-.8646,-2.007,0;3.3432,-4.2011,0;
Duplicates	ChEBI191963_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191963_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191963_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191963_s0.sdf