CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184448_t1 (99164)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey RWWQPNMNBNUXFN-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.0492

PSA 57.53

MR 88.3758

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.7626

PM7_Total_Energy_ev -3461.47991

PM7_Electronic_Energy_ev -24220.06575

PM7_Dipole_Debye 3.3253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 332.38

PM7_COSMO_Volue_cubic_ang 375.33

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 2.7325089193529886

OPENEYE_Name (1~{E},4~{Z})-5-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-hepta-1,4-dien-3-one

SMILES c1ccc(cc1)C=CC(=O)C=C(CCc2ccc(cc2)O)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/h1-8,10-12,14,20,22H,9,13H2

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/h1-8,10-12,14,20,22H,9,13H2/b12-8+,19-14-

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;s15w16;s16s17;d15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s19;s19;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1947,7.0079,0;-4.3272,8.5104,0;-6.0653,7.5105,0;-5.1978,9.013,0;0,2.0104,0;-4.3301,7.5104,0;-6.0712,8.5156,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,6.0104,0;-3.4641,7.0104,0;-1.7321,5.0104,0;-2.5981,6.5104,0;0,5.0104,0;-.866,6.5104,0;-6.9372,9.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.194,6.5079,0;-3.8939,8.7598,0;-6.4975,7.2592,0;-5.1963,9.513,0;.433,3.2604,0;-1.299,3.2604,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-2.1651,4.7604,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-.866,7.0104,0;-7.3702,8.7656,0;

Duplicates ChEBI184448_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t1.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	RWWQPNMNBNUXFN-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.0492
PSA	57.53
MR	88.3758
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.7626
PM7_Total_Energy_ev	-3461.47991
PM7_Electronic_Energy_ev	-24220.06575
PM7_Dipole_Debye	3.3253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	332.38
PM7_COSMO_Volue_cubic_ang	375.33
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	2.7325089193529886
OPENEYE_Name	(1~{E},4~{Z})-5-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-hepta-1,4-dien-3-one
SMILES	c1ccc(cc1)C=CC(=O)C=C(CCc2ccc(cc2)O)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/h1-8,10-12,14,20,22H,9,13H2
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/h1-8,10-12,14,20,22H,9,13H2/b12-8+,19-14-
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;s15w16;s16s17;d15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s17;s17;s18;s19;s19;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1947,7.0079,0;-4.3272,8.5104,0;-6.0653,7.5105,0;-5.1978,9.013,0;0,2.0104,0;-4.3301,7.5104,0;-6.0712,8.5156,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,6.0104,0;-3.4641,7.0104,0;-1.7321,5.0104,0;-2.5981,6.5104,0;0,5.0104,0;-.866,6.5104,0;-6.9372,9.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.194,6.5079,0;-3.8939,8.7598,0;-6.4975,7.2592,0;-5.1963,9.513,0;.433,3.2604,0;-1.299,3.2604,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-2.1651,4.7604,0;-2.8481,6.0774,0;-2.3481,6.9434,0;-.866,7.0104,0;-7.3702,8.7656,0;
Duplicates	ChEBI184448_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184448_t1.sdf