CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192664_s0 (106231)

Formula C₁₉H₂₀O₂

MW 280.37

InChIKey OUAINJWTDRNZIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 3.6527

PSA 37.3

MR 86.4168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.01225

PM7_Total_Energy_ev -3193.85729

PM7_Electronic_Energy_ev -22504.60704

PM7_Dipole_Debye 4.64301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 329.27

PM7_COSMO_Volue_cubic_ang 368.52

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 3.1583461338117838

OPENEYE_Name (~{E},5~{S})-5-hydroxy-1,7-diphenyl-hept-1-en-3-one

SMILES c1ccc(cc1)C=CC(=O)CC(CCc2ccccc2)O

Canonical_SMILES O[C@H](CC(=O)/C=C/c1ccccc1)CCc1ccccc1

InChI 1/C19H20O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,19,21H,12,14-15H2

InChI_3D 1S/C19H20O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,19,21H,12,14-15H2/b13-11+/t19-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,16,14,18,17,11,12,15,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/rA:41cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s14;s12;s15;s16;s17s18;d15;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-6.9372,8.0156,0;-.8675,.4975,0;.8675,.4975,0;-6.0726,8.5181,0;-6.9401,7.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2021,8.0155,0;-6.0696,6.513,0;0,2.0104,0;-5.1962,7.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-4.3301,6.5104,0;-1.7321,5.0104,0;-3.4641,6.0104,0;-2.5981,5.5104,0;0,5.0104,0;-3.0981,4.6444,0;0,-.5,0;-7.3702,8.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0733,9.0181,0;-7.3735,6.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7698,8.2668,0;-6.0711,6.013,0;.433,3.2604,0;-1.299,3.2604,0;-4.0801,6.9434,0;-4.5801,6.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-2.3481,5.9434,0;-2.8481,4.2114,0;

Duplicates ChEBI192664_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192664_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192664_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192664_s0.sdf

Formula	C₁₉H₂₀O₂
MW	280.37
InChIKey	OUAINJWTDRNZIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	3.6527
PSA	37.3
MR	86.4168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.01225
PM7_Total_Energy_ev	-3193.85729
PM7_Electronic_Energy_ev	-22504.60704
PM7_Dipole_Debye	4.64301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	329.27
PM7_COSMO_Volue_cubic_ang	368.52
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	3.1583461338117838
OPENEYE_Name	(~{E},5~{S})-5-hydroxy-1,7-diphenyl-hept-1-en-3-one
SMILES	c1ccc(cc1)C=CC(=O)CC(CCc2ccccc2)O
Canonical_SMILES	O[C@H](CC(=O)/C=C/c1ccccc1)CCc1ccccc1
InChI	1/C19H20O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,19,21H,12,14-15H2
InChI_3D	1S/C19H20O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,19,21H,12,14-15H2/b13-11+/t19-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,16,14,18,17,11,12,15,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/rA:41cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;w13;s14;s12;s15;s16;s17s18;d15;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;-6.9372,8.0156,0;-.8675,.4975,0;.8675,.4975,0;-6.0726,8.5181,0;-6.9401,7.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2021,8.0155,0;-6.0696,6.513,0;0,2.0104,0;-5.1962,7.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-4.3301,6.5104,0;-1.7321,5.0104,0;-3.4641,6.0104,0;-2.5981,5.5104,0;0,5.0104,0;-3.0981,4.6444,0;0,-.5,0;-7.3702,8.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-6.0733,9.0181,0;-7.3735,6.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7698,8.2668,0;-6.0711,6.013,0;.433,3.2604,0;-1.299,3.2604,0;-4.0801,6.9434,0;-4.5801,6.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-2.3481,5.9434,0;-2.8481,4.2114,0;
Duplicates	ChEBI192664_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192664_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192664_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192664_s0.sdf