CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111182_t1 (12151)

Formula C₁₈H₁₄N₂O₄

MW 322.32

InChIKey ABSYETLFKLJRTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 0.5152

PSA 95.32

MR 90.0502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.8037

PM7_Total_Energy_ev -3951.16541

PM7_Electronic_Energy_ev -28190.45016

PM7_Dipole_Debye 2.86705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 325.34

PM7_COSMO_Volue_cubic_ang 365.78

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.324

PM7_Global_Hardness_ev 3.662

PM7_Global_Softness_ev 0.2730748225013654

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -0.9155

PM7_Electrophilicity_ev 3.309111004915347

OPENEYE_Name (4~{E})-2-(2-hydroxybenzoyl)-4-[(2-hydroxyphenyl)methylene]-5-methylene-pyrazolidin-3-one

SMILES c1ccc(c(c1)C=c2c(=C)[nH]n(c2=O)C(=O)c3ccccc3O)O

Canonical_SMILES Oc1ccccc1/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccccc1O

InChI 1/C18H14N2O4/c1-11-14(10-12-6-2-4-8-15(12)21)18(24)20(19-11)17(23)13-7-3-5-9-16(13)22/h2-10,19,21-22H,1H2

InChI_3D 1S/C18H14N2O4/c1-11-14(10-12-6-2-4-8-15(12)21)18(24)20(19-11)17(23)13-7-3-5-9-16(13)22/h2-10,19,21-22H,1H2/b14-10+

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,16,14,9,10,13,11,12,17,15,19,20,23,24,22,21/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;s9w13;s10;d14;s14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s23;s24;/rC:-3.7284,.4029,0;3.0997,3.0414,0;-4.3219,-.4019,0;3.104,4.0414,0;-2.734,.297,0;2.2343,2.5401,0;-3.917,-1.322,0;2.2342,4.5452,0;-2.329,-.623,0;1.3645,3.0439,0;-2.9185,-1.4372,0;1.36,4.0491,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4993,2.5426,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;-2.5157,-2.3525,0;.4947,4.5503,0;-3.9298,.8605,0;3.5323,2.7908,0;-4.8189,-.3468,0;3.5377,4.2902,0;-2.4389,.7007,0;2.2344,2.0401,0;-4.2138,-1.7243,0;2.2364,5.0452,0;-.3861,-1.2653,0;2.0856,-.7581,0;1.3844,-1.2663,0;1.789,1.1056,0;-2.8113,-2.7557,0;.4954,5.0503,0;

Duplicates CHEMBL111182_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111182_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111182_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111182_t1.sdf

Formula	C₁₈H₁₄N₂O₄
MW	322.32
InChIKey	ABSYETLFKLJRTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	0.5152
PSA	95.32
MR	90.0502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.8037
PM7_Total_Energy_ev	-3951.16541
PM7_Electronic_Energy_ev	-28190.45016
PM7_Dipole_Debye	2.86705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	325.34
PM7_COSMO_Volue_cubic_ang	365.78
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.324
PM7_Global_Hardness_ev	3.662
PM7_Global_Softness_ev	0.2730748225013654
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-0.9155
PM7_Electrophilicity_ev	3.309111004915347
OPENEYE_Name	(4~{E})-2-(2-hydroxybenzoyl)-4-[(2-hydroxyphenyl)methylene]-5-methylene-pyrazolidin-3-one
SMILES	c1ccc(c(c1)C=c2c(=C)[nH]n(c2=O)C(=O)c3ccccc3O)O
Canonical_SMILES	Oc1ccccc1/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccccc1O
InChI	1/C18H14N2O4/c1-11-14(10-12-6-2-4-8-15(12)21)18(24)20(19-11)17(23)13-7-3-5-9-16(13)22/h2-10,19,21-22H,1H2
InChI_3D	1S/C18H14N2O4/c1-11-14(10-12-6-2-4-8-15(12)21)18(24)20(19-11)17(23)13-7-3-5-9-16(13)22/h2-10,19,21-22H,1H2/b14-10+
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,16,14,9,10,13,11,12,17,15,19,20,23,24,22,21/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s13;s9w13;s10;d14;s14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s23;s24;/rC:-3.7284,.4029,0;3.0997,3.0414,0;-4.3219,-.4019,0;3.104,4.0414,0;-2.734,.297,0;2.2343,2.5401,0;-3.917,-1.322,0;2.2342,4.5452,0;-2.329,-.623,0;1.3645,3.0439,0;-2.9185,-1.4372,0;1.36,4.0491,0;;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4993,2.5426,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.3675,3.0413,0;-2.5157,-2.3525,0;.4947,4.5503,0;-3.9298,.8605,0;3.5323,2.7908,0;-4.8189,-.3468,0;3.5377,4.2902,0;-2.4389,.7007,0;2.2344,2.0401,0;-4.2138,-1.7243,0;2.2364,5.0452,0;-.3861,-1.2653,0;2.0856,-.7581,0;1.3844,-1.2663,0;1.789,1.1056,0;-2.8113,-2.7557,0;.4954,5.0503,0;
Duplicates	CHEMBL111182_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111182_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111182_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111182_t1.sdf