CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180850 (96629)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey ZBTSHCBKRJGAPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.5631

PSA 60.69

MR 91.919

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.17542

PM7_Total_Energy_ev -3461.36765

PM7_Electronic_Energy_ev -23210.43469

PM7_Dipole_Debye 3.17307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 343.98

PM7_COSMO_Volue_cubic_ang 370.18

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 2.747216958952853

OPENEYE_Name 5-[(~{E})-2-(4-hydroxyphenyl)vinyl]-2-[(1~{E})-3-methylbuta-1,3-dienyl]benzene-1,3-diol

SMILES c1cc(ccc1C=Cc2cc(c(c(c2)O)C=CC(=C)C)O)O

Canonical_SMILES CC(=C)/C=C/c1c(O)cc(cc1O)/C=C/c1ccc(cc1)O

InChI 1/C19H18O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-12,20-22H,1H2,2H3

InChI_3D 1S/C19H18O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-12,20-22H,1H2,2H3/b5-4+,10-3+

AuxInfo 1/0/N:13,19,17,14,15,1,2,3,4,16,5,6,18,7,8,10,9,11,12,20,21,22/E:(6,7)(8,9)(11,12)(18,19)(21,22)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;;s7;s8w14;s9;w16;d13s17;s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,-3.0013,0;-1.7358,-3.0039,0;;-.866,-2.5,0;-.8661,-4.5052,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;-.8529,-7.5051,0;0,-1,0;-.866,-1.5,0;-.8617,-5.5051,0;.0065,-6.0013,0;.0109,-7.0013,0;.8791,-7.4975,0;0,3.0104,0;.8711,-4.4988,0;-2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8507,-8.0051,0;-1.287,-7.257,0;.433,-1.25,0;-1.299,-1.25,0;-1.2936,-5.7571,0;.4384,-5.7494,0;1.1272,-7.0634,0;.631,-7.9316,0;1.3132,-7.7456,0;-.433,3.2604,0;1.3034,-4.2475,0;-3.039,-4.2609,0;

Duplicates ChEBI180850

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180850.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	ZBTSHCBKRJGAPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.5631
PSA	60.69
MR	91.919
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.17542
PM7_Total_Energy_ev	-3461.36765
PM7_Electronic_Energy_ev	-23210.43469
PM7_Dipole_Debye	3.17307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	343.98
PM7_COSMO_Volue_cubic_ang	370.18
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	2.747216958952853
OPENEYE_Name	5-[(~{E})-2-(4-hydroxyphenyl)vinyl]-2-[(1~{E})-3-methylbuta-1,3-dienyl]benzene-1,3-diol
SMILES	c1cc(ccc1C=Cc2cc(c(c(c2)O)C=CC(=C)C)O)O
Canonical_SMILES	CC(=C)/C=C/c1c(O)cc(cc1O)/C=C/c1ccc(cc1)O
InChI	1/C19H18O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-12,20-22H,1H2,2H3
InChI_3D	1S/C19H18O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-12,20-22H,1H2,2H3/b5-4+,10-3+
AuxInfo	1/0/N:13,19,17,14,15,1,2,3,4,16,5,6,18,7,8,10,9,11,12,20,21,22/E:(6,7)(8,9)(11,12)(18,19)(21,22)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;;s7;s8w14;s9;w16;d13s17;s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,-3.0013,0;-1.7358,-3.0039,0;;-.866,-2.5,0;-.8661,-4.5052,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;-.8529,-7.5051,0;0,-1,0;-.866,-1.5,0;-.8617,-5.5051,0;.0065,-6.0013,0;.0109,-7.0013,0;.8791,-7.4975,0;0,3.0104,0;.8711,-4.4988,0;-2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8507,-8.0051,0;-1.287,-7.257,0;.433,-1.25,0;-1.299,-1.25,0;-1.2936,-5.7571,0;.4384,-5.7494,0;1.1272,-7.0634,0;.631,-7.9316,0;1.3132,-7.7456,0;-.433,3.2604,0;1.3034,-4.2475,0;-3.039,-4.2609,0;
Duplicates	ChEBI180850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180850.sdf