CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196370_s0 (2539151)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey FTILXLXCPTWLKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.9705

PSA 63.6

MR 73.8263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.58629

PM7_Total_Energy_ev -3361.8192

PM7_Electronic_Energy_ev -23538.11879

PM7_Dipole_Debye 7.20383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 279.28

PM7_COSMO_Volue_cubic_ang 319.69

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -5.4125

PM7_Electronigativity_ev 5.4125

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.7418771554476944

OPENEYE_Name (3~{S})-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

SMILES c1ccc2c(c1)C3=C(C(=O)C2=O)CC(C(O3)(C)C)CO

Canonical_SMILES OC[C@@H]1CC2=C(OC1(C)C)c1c(C(=O)C2=O)cccc1

InChI 1/C16H16O4/c1-16(2)9(8-17)7-12-14(19)13(18)10-5-3-4-6-11(10)15(12)20-16/h3-6,9,17H,7-8H2,1-2H3

InChI_3D 1S/C16H16O4/c1-16(2)9(8-17)7-12-14(19)13(18)10-5-3-4-6-11(10)15(12)20-16/h3-6,9,17H,7-8H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:14,15,2,1,4,3,11,16,12,6,5,9,8,10,7,13,20,17,18,19/E:(1,2)/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;s9;s11;s12;s13;s13;s12;d8;d10;s7s13;s16;s1;s2;s3;s4;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;3.0202,-.024,0;2.0203,1.7335,0;3.5288,.8513,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;6.3865,1.092,0;1.5231,2.6011,0;3.5324,2.5965,0;3.5212,-.8973,0;7.1551,1.7317,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4233,-.3502,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;6.0667,1.4763,0;6.7063,.7076,0;7.0703,2.2244,0;

Duplicates CHEMBL5196370_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196370_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196370_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196370_s0.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	FTILXLXCPTWLKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.9705
PSA	63.6
MR	73.8263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.58629
PM7_Total_Energy_ev	-3361.8192
PM7_Electronic_Energy_ev	-23538.11879
PM7_Dipole_Debye	7.20383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	279.28
PM7_COSMO_Volue_cubic_ang	319.69
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-5.4125
PM7_Electronigativity_ev	5.4125
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.7418771554476944
OPENEYE_Name	(3~{S})-3-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILES	c1ccc2c(c1)C3=C(C(=O)C2=O)CC(C(O3)(C)C)CO
Canonical_SMILES	OC[C@@H]1CC2=C(OC1(C)C)c1c(C(=O)C2=O)cccc1
InChI	1/C16H16O4/c1-16(2)9(8-17)7-12-14(19)13(18)10-5-3-4-6-11(10)15(12)20-16/h3-6,9,17H,7-8H2,1-2H3
InChI_3D	1S/C16H16O4/c1-16(2)9(8-17)7-12-14(19)13(18)10-5-3-4-6-11(10)15(12)20-16/h3-6,9,17H,7-8H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:14,15,2,1,4,3,11,16,12,6,5,9,8,10,7,13,20,17,18,19/E:(1,2)/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;s9;s11;s12;s13;s13;s12;d8;d10;s7s13;s16;s1;s2;s3;s4;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;3.0202,-.024,0;2.0203,1.7335,0;3.5288,.8513,0;3.0288,1.7326,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;6.3865,1.092,0;1.5231,2.6011,0;3.5324,2.5965,0;3.5212,-.8973,0;7.1551,1.7317,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4233,-.3502,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;6.0667,1.4763,0;6.7063,.7076,0;7.0703,2.2244,0;
Duplicates	CHEMBL5196370_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196370_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196370_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196370_s0.sdf