CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34012 (10603)

Formula C₁₈H₁₈O₂

MW 266.34

InChIKey BBOUFHMHCBZYJJ-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 3.25

logP 4.5357

PSA 40.46

MR 83.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.73306

PM7_Total_Energy_ev -3044.36963

PM7_Electronic_Energy_ev -21706.39828

PM7_Dipole_Debye 1.38454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 294.46

PM7_COSMO_Volue_cubic_ang 332.99

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.275280636812327

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

SMILES c1cc(ccc1C2=C(c3ccc(cc3C2C)O)CC)O

Canonical_SMILES CCC1=C(c2ccc(cc2)O)[C@@H](c2c1ccc(c2)O)C

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/h4-11,19-20H,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/h4-11,19-20H,3H2,1-2H3/t11-/m1/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:38cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;s9d13;s10s13;s15;;s14s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:4.7832,1.3698,0;4.7834,-.3652,0;.868,-.4979,0;5.7884,1.3698,0;5.7886,-.3652,0;;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;1.9822,2.9156,0;3.3117,-2.2147,0;3.0028,-1.2637,0;7.2962,.5024,0;-.8675,1.5033,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4327,-.2506,0;.868,2.0137,0;3.1268,1.5668,0;1.5254,2.7122,0;2.4389,3.1189,0;1.7788,3.3724,0;2.8362,-2.3692,0;3.7873,-2.0603,0;3.4662,-2.6903,0;2.5272,-1.4182,0;3.4783,-1.1092,0;7.5462,.9355,0;-1.2998,1.252,0;

Duplicates ChEBI34012;ChEBI34021

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34012.sdf

Formula	C₁₈H₁₈O₂
MW	266.34
InChIKey	BBOUFHMHCBZYJJ-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	3.25
logP	4.5357
PSA	40.46
MR	83.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.73306
PM7_Total_Energy_ev	-3044.36963
PM7_Electronic_Energy_ev	-21706.39828
PM7_Dipole_Debye	1.38454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	294.46
PM7_COSMO_Volue_cubic_ang	332.99
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.275280636812327
OPENEYE_Name	(3~{R})-1-ethyl-2-(4-hydroxyphenyl)-3-methyl-3~{H}-inden-5-ol
SMILES	c1cc(ccc1C2=C(c3ccc(cc3C2C)O)CC)O
Canonical_SMILES	CCC1=C(c2ccc(cc2)O)[C@@H](c2c1ccc(c2)O)C
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/h4-11,19-20H,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/h4-11,19-20H,3H2,1-2H3/t11-/m1/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:38cCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;s8;s9d13;s10s13;s15;;s14s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;/rC:4.7832,1.3698,0;4.7834,-.3652,0;.868,-.4979,0;5.7884,1.3698,0;5.7886,-.3652,0;;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;1.9822,2.9156,0;3.3117,-2.2147,0;3.0028,-1.2637,0;7.2962,.5024,0;-.8675,1.5033,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4327,-.2506,0;.868,2.0137,0;3.1268,1.5668,0;1.5254,2.7122,0;2.4389,3.1189,0;1.7788,3.3724,0;2.8362,-2.3692,0;3.7873,-2.0603,0;3.4662,-2.6903,0;2.5272,-1.4182,0;3.4783,-1.1092,0;7.5462,.9355,0;-1.2998,1.252,0;
Duplicates	ChEBI34012;ChEBI34021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34012.sdf