CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6643 (2966)

Formula C₁₈H₁₈O₂

MW 266.34

InChIKey VVOAZFWZEDHOOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

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 4

logP 4.2218

PSA 40.46

MR 84.136

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.21523

PM7_Total_Energy_ev -3043.24885

PM7_Electronic_Energy_ev -21323.26

PM7_Dipole_Debye 0.01358

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 315.21

PM7_COSMO_Volue_cubic_ang 355.03

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.2532837680484397

OPENEYE_Name 4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol

SMILES c1cc(c(cc1CC=C)c2cc(ccc2O)CC=C)O

Canonical_SMILES C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O

InChI 1/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2

InChI_3D 1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2

AuxInfo 1/0/N:13,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8,11,12,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:38nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;;;d13;d14;s9s15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;3.47,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,.4975,0;1.735,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;;2.6025,3.5028,0;0,2.0104,0;2.6025,1.4924,0;-.866,-2.5,0;3.4685,6.0028,0;0,-2,0;2.6025,5.5028,0;0,-1,0;2.6025,4.5028,0;0,3.0104,0;2.6025,.4924,0;-1.3001,.2469,0;3.9026,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;1.3001,.2469,0;1.3023,3.256,0;-.866,-3,0;-1.299,-2.25,0;3.4685,6.5028,0;3.9015,5.7528,0;.433,-2.25,0;2.1695,5.7528,0;.5,-1,0;-.5,-1,0;2.1025,4.5028,0;3.1025,4.5028,0;-.433,3.2604,0;3.0355,.2424,0;

Duplicates ChEBI6643

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6643.sdf

Formula	C₁₈H₁₈O₂
MW	266.34
InChIKey	VVOAZFWZEDHOOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
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	4
logP	4.2218
PSA	40.46
MR	84.136
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.21523
PM7_Total_Energy_ev	-3043.24885
PM7_Electronic_Energy_ev	-21323.26
PM7_Dipole_Debye	0.01358
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	315.21
PM7_COSMO_Volue_cubic_ang	355.03
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.2532837680484397
OPENEYE_Name	4-allyl-2-(5-allyl-2-hydroxy-phenyl)phenol
SMILES	c1cc(c(cc1CC=C)c2cc(ccc2O)CC=C)O
Canonical_SMILES	C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O
InChI	1/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
InChI_3D	1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
AuxInfo	1/0/N:13,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8,11,12,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:38nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;;;d13;d14;s9s15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;3.47,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,.4975,0;1.735,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;;2.6025,3.5028,0;0,2.0104,0;2.6025,1.4924,0;-.866,-2.5,0;3.4685,6.0028,0;0,-2,0;2.6025,5.5028,0;0,-1,0;2.6025,4.5028,0;0,3.0104,0;2.6025,.4924,0;-1.3001,.2469,0;3.9026,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;1.3001,.2469,0;1.3023,3.256,0;-.866,-3,0;-1.299,-2.25,0;3.4685,6.5028,0;3.9015,5.7528,0;.433,-2.25,0;2.1695,5.7528,0;.5,-1,0;-.5,-1,0;2.1025,4.5028,0;3.1025,4.5028,0;-.433,3.2604,0;3.0355,.2424,0;
Duplicates	ChEBI6643
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6643.sdf