CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8775 (3928)

Formula C₁₈H₁₈O₃

MW 282.34

InChIKey OUJJWPMPNAGHRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.4988

PSA 60.69

MR 86.0898

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.60551

PM7_Total_Energy_ev -3338.51028

PM7_Electronic_Energy_ev -23051.07273

PM7_Dipole_Debye 1.69913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 327.1

PM7_COSMO_Volue_cubic_ang 357.99

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.401

PM7_Electronigativity_ev 4.401

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 2.280292088533082

OPENEYE_Name 4-allyl-2-[2-hydroxy-5-[(~{E})-3-hydroxyprop-1-enyl]phenyl]phenol

SMILES c1cc(c(cc1C=CCO)c2cc(ccc2O)CC=C)O

Canonical_SMILES C=CCc1ccc(c(c1)c1cc(/C=C/CO)ccc1O)O

InChI 1/C18H18O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-9,11-12,19-21H,1,4,10H2

InChI_3D 1S/C18H18O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-9,11-12,19-21H,1,4,10H2/b5-3+

AuxInfo 1/0/N:13,15,16,17,14,2,1,4,3,18,6,5,10,9,8,7,12,11,21,20,19/rA:39nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;;s9;d13;w14;s10s15;s16;s11;s12;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;/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;3.4685,6.0028,0;0,-1,0;2.6025,5.5028,0;.866,-1.5,0;2.6025,4.5028,0;.866,-2.5,0;0,3.0104,0;2.6025,.4924,0;.866,-3.5,0;-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;3.4685,6.5028,0;3.9015,5.7528,0;-.433,-1.25,0;2.1695,5.7528,0;1.299,-1.25,0;2.1025,4.5028,0;3.1025,4.5028,0;1.366,-2.5,0;.366,-2.5,0;-.433,3.2604,0;3.0355,.2424,0;1.299,-3.75,0;

Duplicates ChEBI8775

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8775.sdf

Formula	C₁₈H₁₈O₃
MW	282.34
InChIKey	OUJJWPMPNAGHRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.4988
PSA	60.69
MR	86.0898
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.60551
PM7_Total_Energy_ev	-3338.51028
PM7_Electronic_Energy_ev	-23051.07273
PM7_Dipole_Debye	1.69913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	327.1
PM7_COSMO_Volue_cubic_ang	357.99
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.401
PM7_Electronigativity_ev	4.401
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	2.280292088533082
OPENEYE_Name	4-allyl-2-[2-hydroxy-5-[(~{E})-3-hydroxyprop-1-enyl]phenyl]phenol
SMILES	c1cc(c(cc1C=CCO)c2cc(ccc2O)CC=C)O
Canonical_SMILES	C=CCc1ccc(c(c1)c1cc(/C=C/CO)ccc1O)O
InChI	1/C18H18O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-9,11-12,19-21H,1,4,10H2
InChI_3D	1S/C18H18O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-9,11-12,19-21H,1,4,10H2/b5-3+
AuxInfo	1/0/N:13,15,16,17,14,2,1,4,3,18,6,5,10,9,8,7,12,11,21,20,19/rA:39nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;;s9;d13;w14;s10s15;s16;s11;s12;s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;/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;3.4685,6.0028,0;0,-1,0;2.6025,5.5028,0;.866,-1.5,0;2.6025,4.5028,0;.866,-2.5,0;0,3.0104,0;2.6025,.4924,0;.866,-3.5,0;-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;3.4685,6.5028,0;3.9015,5.7528,0;-.433,-1.25,0;2.1695,5.7528,0;1.299,-1.25,0;2.1025,4.5028,0;3.1025,4.5028,0;1.366,-2.5,0;.366,-2.5,0;-.433,3.2604,0;3.0355,.2424,0;1.299,-3.75,0;
Duplicates	ChEBI8775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8775.sdf