CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34798_s0 (11256)

Formula C₁₈H₂₀O₂

MW 268.35

InChIKey UVOBXMBJOYYZST-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 4

Unbranched_Chain 2

Chiral_Centers 3

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 3.27

logP 4.4923

PSA 40.46

MR 82.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.90713

PM7_Total_Energy_ev -3071.64051

PM7_Electronic_Energy_ev -22950.86769

PM7_Dipole_Debye 1.78946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 289.6

PM7_COSMO_Volue_cubic_ang 341.01

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 9.014

PM7_Global_Hardness_ev 4.507

PM7_Global_Softness_ev 0.2218770800976259

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.12675

PM7_Electrophilicity_ev 2.149723097404038

OPENEYE_Name (1~{S},2~{S},3~{R})-1-ethyl-2-(4-hydroxyphenyl)-3-methyl-indan-5-ol

SMILES c1cc(ccc1C2C(c3ccc(cc3C2C)O)CC)O

Canonical_SMILES CC[C@H]1[C@@H](c2ccc(cc2)O)[C@H](c2c1ccc(c2)O)C

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

InChI_3D 1S/C18H20O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,15,18-20H,3H2,1-2H3/t11-,15+,18+/m0/s1

AuxInfo 1/0/N:17,16,18,1,2,4,5,6,3,7,15,8,11,12,14,9,10,13,19,20/E:(4,5)(6,7)/rA:40cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;s9s13;s10s13;s15;;s14s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:4.3754,1.645,0;5.5364,.3558,0;.868,.5079,0;5.1223,2.3177,0;6.2834,1.0284,0;;.868,-1.5037,0;4.5862,.6675,0;1.736,0,0;1.736,-1.0071,0;6.0801,2.0128,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;1.9819,-2.9171,0;1.5755,2.8233,0;1.9822,1.9098,0;6.8232,2.682,0;-.8653,-1.507,0;3.8996,1.7988,0;5.6397,-.1334,0;.868,1.0079,0;5.0169,2.8065,0;6.7585,.8726,0;-.4337,.2487,0;.8677,-2.0037,0;3.6574,-.8382,0;3.1268,.561,0;3.1268,-1.5684,0;2.4387,-3.1205,0;1.5252,-2.7137,0;1.7785,-3.3738,0;2.0323,3.0267,0;1.1187,2.62,0;1.3722,3.2801,0;1.5254,1.7064,0;2.4389,2.1131,0;6.7192,3.1711,0;-.8646,-2.007,0;

Duplicates ChEBI34798_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34798_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34798_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34798_s0.sdf

Formula	C₁₈H₂₀O₂
MW	268.35
InChIKey	UVOBXMBJOYYZST-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	4
Unbranched_Chain	2
Chiral_Centers	3
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	3.27
logP	4.4923
PSA	40.46
MR	82.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.90713
PM7_Total_Energy_ev	-3071.64051
PM7_Electronic_Energy_ev	-22950.86769
PM7_Dipole_Debye	1.78946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	289.6
PM7_COSMO_Volue_cubic_ang	341.01
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	9.014
PM7_Global_Hardness_ev	4.507
PM7_Global_Softness_ev	0.2218770800976259
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.12675
PM7_Electrophilicity_ev	2.149723097404038
OPENEYE_Name	(1~{S},2~{S},3~{R})-1-ethyl-2-(4-hydroxyphenyl)-3-methyl-indan-5-ol
SMILES	c1cc(ccc1C2C(c3ccc(cc3C2C)O)CC)O
Canonical_SMILES	CC[C@H]1[C@@H](c2ccc(cc2)O)[C@H](c2c1ccc(c2)O)C
InChI	1/C18H20O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,15,18-20H,3H2,1-2H3
InChI_3D	1S/C18H20O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,15,18-20H,3H2,1-2H3/t11-,15+,18+/m0/s1
AuxInfo	1/0/N:17,16,18,1,2,4,5,6,3,7,15,8,11,12,14,9,10,13,19,20/E:(4,5)(6,7)/rA:40cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;s9s13;s10s13;s15;;s14s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:4.3754,1.645,0;5.5364,.3558,0;.868,.5079,0;5.1223,2.3177,0;6.2834,1.0284,0;;.868,-1.5037,0;4.5862,.6675,0;1.736,0,0;1.736,-1.0071,0;6.0801,2.0128,0;0,-1.0058,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;1.9819,-2.9171,0;1.5755,2.8233,0;1.9822,1.9098,0;6.8232,2.682,0;-.8653,-1.507,0;3.8996,1.7988,0;5.6397,-.1334,0;.868,1.0079,0;5.0169,2.8065,0;6.7585,.8726,0;-.4337,.2487,0;.8677,-2.0037,0;3.6574,-.8382,0;3.1268,.561,0;3.1268,-1.5684,0;2.4387,-3.1205,0;1.5252,-2.7137,0;1.7785,-3.3738,0;2.0323,3.0267,0;1.1187,2.62,0;1.3722,3.2801,0;1.5254,1.7064,0;2.4389,2.1131,0;6.7192,3.1711,0;-.8646,-2.007,0;
Duplicates	ChEBI34798_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34798_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34798_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34798_s0.sdf