CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196579_s0 (2539383)

Formula C₁₉H₁₈O₃

MW 294.35

InChIKey IIIHWKYBVQTEDC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.7343

PSA 57.53

MR 86.1906

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.76909

PM7_Total_Energy_ev -3462.45971

PM7_Electronic_Energy_ev -25496.79861

PM7_Dipole_Debye 3.2371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.697

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 310.84

PM7_COSMO_Volue_cubic_ang 360.57

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.697

PM7_Energy_Gap_ev 9.254

PM7_Global_Hardness_ev 4.627

PM7_Global_Softness_ev 0.2161227577263886

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.15675

PM7_Electrophilicity_ev 2.7777069375405232

OPENEYE_Name (2~{E})-2-[(5~{R})-5-hydroxy-1-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid

SMILES c1ccc(cc1)c2cccc3c2CCCC(=CC(=O)O)C3O

Canonical_SMILES OC(=O)/C=C/1CCCc2c([C@@H]1O)cccc2c1ccccc1

InChI 1/C19H18O3/c20-18(21)12-14-8-4-10-16-15(13-6-2-1-3-7-13)9-5-11-17(16)19(14)22/h1-3,5-7,9,11-12,19,22H,4,8,10H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H18O3/c20-18(21)12-14-8-4-10-16-15(13-6-2-1-3-7-13)9-5-11-17(16)19(14)22/h1-3,5-7,9,11-12,19,22H,4,8,10H2,(H,20,21)/b14-12+/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,18,4,5,6,17,7,16,8,14,9,13,10,12,11,15,19,20,21,22/E:(2,3)(6,7)(20,21)/F:1,2,3,18,4,5,6,17,7,16,8,14,9,13,10,12,11,15,19,21,20,22/E:(2,3)(6,7)/rA:40cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;w13;s14;s12;s13;s16s17;s11s13;d15;s15;s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s17;s17;s18;s18;s19;s21;s22;/rC:3.0951,4.7664,0;3.9619,4.2676,0;2.2269,4.2702,0;3.9567,-.5076,0;3.9604,3.2624,0;2.2254,3.265,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0921,2.756,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;.436,-.9143,0;-.1876,-1.696,0;.1776,-2.627,0;1.429,1.1418,0;;.4384,.9159,0;1.4241,-1.1362,0;1.1664,-2.7762,0;-.4461,-3.4087,0;2.2065,-1.759,0;3.0959,5.2664,0;4.3949,4.5176,0;1.7946,4.5215,0;4.3887,-.7594,0;4.3938,3.013,0;1.7913,3.0169,0;4.3936,.7462,0;3.0816,-1.5052,0;-.682,-1.6214,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.2082,-1.5872,0;-.2635,-3.8742,0;2.1324,-2.2535,0;

Duplicates CHEMBL5196579_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196579_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196579_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196579_s0.sdf

Formula	C₁₉H₁₈O₃
MW	294.35
InChIKey	IIIHWKYBVQTEDC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.7343
PSA	57.53
MR	86.1906
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.76909
PM7_Total_Energy_ev	-3462.45971
PM7_Electronic_Energy_ev	-25496.79861
PM7_Dipole_Debye	3.2371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.697
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	310.84
PM7_COSMO_Volue_cubic_ang	360.57
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.697
PM7_Energy_Gap_ev	9.254
PM7_Global_Hardness_ev	4.627
PM7_Global_Softness_ev	0.2161227577263886
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.15675
PM7_Electrophilicity_ev	2.7777069375405232
OPENEYE_Name	(2~{E})-2-[(5~{R})-5-hydroxy-1-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid
SMILES	c1ccc(cc1)c2cccc3c2CCCC(=CC(=O)O)C3O
Canonical_SMILES	OC(=O)/C=C/1CCCc2c([C@@H]1O)cccc2c1ccccc1
InChI	1/C19H18O3/c20-18(21)12-14-8-4-10-16-15(13-6-2-1-3-7-13)9-5-11-17(16)19(14)22/h1-3,5-7,9,11-12,19,22H,4,8,10H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H18O3/c20-18(21)12-14-8-4-10-16-15(13-6-2-1-3-7-13)9-5-11-17(16)19(14)22/h1-3,5-7,9,11-12,19,22H,4,8,10H2,(H,20,21)/b14-12+/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,18,4,5,6,17,7,16,8,14,9,13,10,12,11,15,19,20,21,22/E:(2,3)(6,7)(20,21)/F:1,2,3,18,4,5,6,17,7,16,8,14,9,13,10,12,11,15,19,21,20,22/E:(2,3)(6,7)/rA:40cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;w13;s14;s12;s13;s16s17;s11s13;d15;s15;s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s17;s17;s18;s18;s19;s21;s22;/rC:3.0951,4.7664,0;3.9619,4.2676,0;2.2269,4.2702,0;3.9567,-.5076,0;3.9604,3.2624,0;2.2254,3.265,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0921,2.756,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;.436,-.9143,0;-.1876,-1.696,0;.1776,-2.627,0;1.429,1.1418,0;;.4384,.9159,0;1.4241,-1.1362,0;1.1664,-2.7762,0;-.4461,-3.4087,0;2.2065,-1.759,0;3.0959,5.2664,0;4.3949,4.5176,0;1.7946,4.5215,0;4.3887,-.7594,0;4.3938,3.013,0;1.7913,3.0169,0;4.3936,.7462,0;3.0816,-1.5052,0;-.682,-1.6214,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.2082,-1.5872,0;-.2635,-3.8742,0;2.1324,-2.2535,0;
Duplicates	CHEMBL5196579_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196579_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196579_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196579_s0.sdf