CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184448_t0 (99163)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey OADVATNQJPCEKN-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 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.5665

PSA 54.37

MR 87.478

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.03497

PM7_Total_Energy_ev -3461.95962

PM7_Electronic_Energy_ev -25695.03828

PM7_Dipole_Debye 2.91126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 300.91

PM7_COSMO_Volue_cubic_ang 377.99

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.8410137472153827

OPENEYE_Name (~{E})-7-(4-hydroxyphenyl)-1-phenyl-hept-1-ene-3,5-dione

SMILES c1ccc(cc1)C=CC(=O)CC(=O)CCc2ccc(cc2)O

Canonical_SMILES O=C(CC(=O)/C=C/c1ccccc1)CCc1ccc(cc1)O

InChI 1/C19H18O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-8,10-12,20H,9,13-14H2

InChI_3D 1S/C19H18O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-8,10-12,20H,9,13-14H2/b12-8+

AuxInfo 1/0/N:1,2,3,4,5,6,7,13,17,8,9,14,19,18,10,11,12,15,16,22,20,21/E:(2,3)(4,5)(6,7)(10,11)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;s11;s15s16;s16s17;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1933,3.0104,0;-6.0608,4.5129,0;-6.0638,2.5078,0;-6.9313,4.0103,0;0,2.0104,0;-5.1962,4.0104,0;-6.9372,3.0052,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.5981,5.5104,0;-4.3301,4.5104,0;-1.7321,5.0104,0;-3.4641,5.0104,0;0,5.0104,0;-2.5981,6.5104,0;-7.8032,2.5052,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7599,2.761,0;-6.06,5.0129,0;-6.0623,2.0078,0;-7.3636,4.2616,0;.433,3.2604,0;-1.299,3.2604,0;-4.5801,4.9434,0;-4.0801,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-3.2141,4.5774,0;-3.7141,5.4434,0;-7.8032,2.0052,0;

Duplicates ChEBI184448_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t0.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	OADVATNQJPCEKN-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	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.5665
PSA	54.37
MR	87.478
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.03497
PM7_Total_Energy_ev	-3461.95962
PM7_Electronic_Energy_ev	-25695.03828
PM7_Dipole_Debye	2.91126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	300.91
PM7_COSMO_Volue_cubic_ang	377.99
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.8410137472153827
OPENEYE_Name	(~{E})-7-(4-hydroxyphenyl)-1-phenyl-hept-1-ene-3,5-dione
SMILES	c1ccc(cc1)C=CC(=O)CC(=O)CCc2ccc(cc2)O
Canonical_SMILES	O=C(CC(=O)/C=C/c1ccccc1)CCc1ccc(cc1)O
InChI	1/C19H18O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-8,10-12,20H,9,13-14H2
InChI_3D	1S/C19H18O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-8,10-12,20H,9,13-14H2/b12-8+
AuxInfo	1/0/N:1,2,3,4,5,6,7,13,17,8,9,14,19,18,10,11,12,15,16,22,20,21/E:(2,3)(4,5)(6,7)(10,11)/rA:40nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;;s11;s15s16;s16s17;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1933,3.0104,0;-6.0608,4.5129,0;-6.0638,2.5078,0;-6.9313,4.0103,0;0,2.0104,0;-5.1962,4.0104,0;-6.9372,3.0052,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.5981,5.5104,0;-4.3301,4.5104,0;-1.7321,5.0104,0;-3.4641,5.0104,0;0,5.0104,0;-2.5981,6.5104,0;-7.8032,2.5052,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7599,2.761,0;-6.06,5.0129,0;-6.0623,2.0078,0;-7.3636,4.2616,0;.433,3.2604,0;-1.299,3.2604,0;-4.5801,4.9434,0;-4.0801,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-3.2141,4.5774,0;-3.7141,5.4434,0;-7.8032,2.0052,0;
Duplicates	ChEBI184448_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t0.sdf