CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187850_m2_s0 (2529789)

Formula C₁₉H₁₇O₃

MW 293.34

InChIKey NUTNFGZHQLFKOZ-HWQGFRTENA-M

Entry_Date 2023-09-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.7343

PSA 57.53

MR 86.1906

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.20012

PM7_Total_Energy_ev -3450.37087

PM7_Electronic_Energy_ev -24514.5497

PM7_Dipole_Debye 24.46403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.718

PM7_LUMO_Energy_ev 1.58

PM7_COSMO_Area_square_ang 315.5

PM7_COSMO_Volue_cubic_ang 356.71

PM7_Electron_Affinity_ev -1.58

PM7_Ionization_Energy_ev 4.718

PM7_Energy_Gap_ev 6.298

PM7_Global_Hardness_ev 3.149

PM7_Global_Softness_ev 0.31756113051762463

PM7_Chemical_Potential_ev -1.569

PM7_Electronigativity_ev 1.569

PM7_Back_Donation_Energy_ev -0.78725

PM7_Electrophilicity_ev 0.3908798031120991

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

SMILES c1ccc(cc1)c2ccc3c(c2)CCCC(=CC(=O)[O-])C3O

Canonical_SMILES OC(=O)/C=C/1CCCc2c([C@@H]1O)ccc(c2)c1ccccc1

InChI 1/C19H18O3/c20-18(21)12-16-8-4-7-15-11-14(9-10-17(15)19(16)22)13-5-2-1-3-6-13/h1-3,5-6,9-12,19,22H,4,7-8H2,(H,20,21)/p-1/fC19H17O3/q-1

InChI_3D 1S/C19H18O3/c20-18(21)12-16-8-4-7-15-11-14(9-10-17(15)19(16)22)13-5-2-1-3-6-13/h1-3,5-6,9-12,19,22H,4,7-8H2,(H,20,21)/b16-12+/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,18,4,5,16,17,6,7,8,14,9,10,12,13,11,15,19,20,21,22/E:(2,3)(5,6)(20,21)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;;w13;s14;s12;s13;s16s17;s11s13;s15;d15;s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s17;s17;s18;s18;s19;s22;/rC:6.5726,1.9929,0;6.5715,.9929,0;5.7099,2.4988,0;5.6991,.4937,0;4.8374,1.9996,0;3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;4.8276,.9945,0;3.9596,.4979,0;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;-.4461,-3.4087,0;1.1664,-2.7762,0;2.2065,-1.759,0;7.0065,2.2412,0;7.0039,.7418,0;5.7126,2.9988,0;5.6986,-.0063,0;4.4062,2.2526,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;-.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;2.1324,-2.2535,0;

Duplicates CHEMBL5187850_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187850_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187850_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187850_m2_s0.sdf

Formula	C₁₉H₁₇O₃
MW	293.34
InChIKey	NUTNFGZHQLFKOZ-HWQGFRTENA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.7343
PSA	57.53
MR	86.1906
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.20012
PM7_Total_Energy_ev	-3450.37087
PM7_Electronic_Energy_ev	-24514.5497
PM7_Dipole_Debye	24.46403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.718
PM7_LUMO_Energy_ev	1.58
PM7_COSMO_Area_square_ang	315.5
PM7_COSMO_Volue_cubic_ang	356.71
PM7_Electron_Affinity_ev	-1.58
PM7_Ionization_Energy_ev	4.718
PM7_Energy_Gap_ev	6.298
PM7_Global_Hardness_ev	3.149
PM7_Global_Softness_ev	0.31756113051762463
PM7_Chemical_Potential_ev	-1.569
PM7_Electronigativity_ev	1.569
PM7_Back_Donation_Energy_ev	-0.78725
PM7_Electrophilicity_ev	0.3908798031120991
OPENEYE_Name	(2~{E})-2-[(5~{R})-5-hydroxy-2-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetate
SMILES	c1ccc(cc1)c2ccc3c(c2)CCCC(=CC(=O)[O-])C3O
Canonical_SMILES	OC(=O)/C=C/1CCCc2c([C@@H]1O)ccc(c2)c1ccccc1
InChI	1/C19H18O3/c20-18(21)12-16-8-4-7-15-11-14(9-10-17(15)19(16)22)13-5-2-1-3-6-13/h1-3,5-6,9-12,19,22H,4,7-8H2,(H,20,21)/p-1/fC19H17O3/q-1
InChI_3D	1S/C19H18O3/c20-18(21)12-16-8-4-7-15-11-14(9-10-17(15)19(16)22)13-5-2-1-3-6-13/h1-3,5-6,9-12,19,22H,4,7-8H2,(H,20,21)/b16-12+/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,18,4,5,16,17,6,7,8,14,9,10,12,13,11,15,19,20,21,22/E:(2,3)(5,6)(20,21)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;;w13;s14;s12;s13;s16s17;s11s13;s15;d15;s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s17;s17;s18;s18;s19;s22;/rC:6.5726,1.9929,0;6.5715,.9929,0;5.7099,2.4988,0;5.6991,.4937,0;4.8374,1.9996,0;3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;4.8276,.9945,0;3.9596,.4979,0;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;-.4461,-3.4087,0;1.1664,-2.7762,0;2.2065,-1.759,0;7.0065,2.2412,0;7.0039,.7418,0;5.7126,2.9988,0;5.6986,-.0063,0;4.4062,2.2526,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;-.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;2.1324,-2.2535,0;
Duplicates	CHEMBL5187850_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187850_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187850_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187850_m2_s0.sdf