CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107777_t1 (8322)

Formula C₁₈H₁₃ClN₂O₃

MW 340.77

InChIKey GLKKMTAPUFNFGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 1.463

PSA 75.09

MR 93.0372

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.67673

PM7_Total_Energy_ev -3909.27855

PM7_Electronic_Energy_ev -27190.07339

PM7_Dipole_Debye 2.99253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 341.76

PM7_COSMO_Volue_cubic_ang 382.86

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 3.1372969279804694

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

SMILES c1cc(ccc1C=c2c(=C)[nH]n(c2=O)C(=O)c3ccc(cc3)Cl)O

Canonical_SMILES Oc1ccc(cc1)/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccc(cc1)Cl

InChI 1/C18H13ClN2O3/c1-11-16(10-12-2-8-15(22)9-3-12)18(24)21(20-11)17(23)13-4-6-14(19)7-5-13/h2-10,20,22H,1H2

InChI_3D 1S/C18H13ClN2O3/c1-11-16(10-12-2-8-15(22)9-3-12)18(24)21(20-11)17(23)13-4-6-14(19)7-5-13/h2-10,20,22H,1H2/b16-10+

AuxInfo 1/0/N:18,1,2,3,4,7,8,5,6,16,14,9,10,12,11,13,17,15,24,19,20,23,22,21/E:(2,3)(4,5)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s13;s9w13;s10;d14;s14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s23;/rC:-2.9155,-1.433,0;-2.7319,.2922,0;1.3601,4.0439,0;2.2299,2.5427,0;-3.9151,-1.3266,0;-3.7315,.3986,0;2.2299,4.5479,0;3.0997,3.0466,0;-2.329,-.623,0;1.3645,3.0439,0;-4.3281,-.4103,0;3.1041,4.0518,0;;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;-5.3225,-.3044,0;3.9693,4.5531,0;-2.7121,-1.8898,0;-2.4369,.6959,0;.9263,4.2927,0;2.2299,2.0427,0;-4.2083,-1.7316,0;-3.9329,.8563,0;2.2276,5.0479,0;3.5323,2.796,0;-.3861,-1.2653,0;2.0856,-.7581,0;1.3844,-1.2663,0;1.789,1.1056,0;-5.6169,-.7086,0;

Duplicates CHEMBL107777_t1;CHEMBL441600_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t1.sdf

Formula	C₁₈H₁₃ClN₂O₃
MW	340.77
InChIKey	GLKKMTAPUFNFGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	1.463
PSA	75.09
MR	93.0372
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.67673
PM7_Total_Energy_ev	-3909.27855
PM7_Electronic_Energy_ev	-27190.07339
PM7_Dipole_Debye	2.99253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	341.76
PM7_COSMO_Volue_cubic_ang	382.86
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	3.1372969279804694
OPENEYE_Name	(4~{E})-2-(4-chlorobenzoyl)-4-[(4-hydroxyphenyl)methylene]-5-methylene-pyrazolidin-3-one
SMILES	c1cc(ccc1C=c2c(=C)[nH]n(c2=O)C(=O)c3ccc(cc3)Cl)O
Canonical_SMILES	Oc1ccc(cc1)/C=c/1c(=C)[nH]n(c1=O)C(=O)c1ccc(cc1)Cl
InChI	1/C18H13ClN2O3/c1-11-16(10-12-2-8-15(22)9-3-12)18(24)21(20-11)17(23)13-4-6-14(19)7-5-13/h2-10,20,22H,1H2
InChI_3D	1S/C18H13ClN2O3/c1-11-16(10-12-2-8-15(22)9-3-12)18(24)21(20-11)17(23)13-4-6-14(19)7-5-13/h2-10,20,22H,1H2/b16-10+
AuxInfo	1/0/N:18,1,2,3,4,7,8,5,6,16,14,9,10,12,11,13,17,15,24,19,20,23,22,21/E:(2,3)(4,5)(6,7)(8,9)/rA:37nCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s13;s13;s9w13;s10;d14;s14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s19;s23;/rC:-2.9155,-1.433,0;-2.7319,.2922,0;1.3601,4.0439,0;2.2299,2.5427,0;-3.9151,-1.3266,0;-3.7315,.3986,0;2.2299,4.5479,0;3.0997,3.0466,0;-2.329,-.623,0;1.3645,3.0439,0;-4.3281,-.4103,0;3.1041,4.0518,0;;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;-5.3225,-.3044,0;3.9693,4.5531,0;-2.7121,-1.8898,0;-2.4369,.6959,0;.9263,4.2927,0;2.2299,2.0427,0;-4.2083,-1.7316,0;-3.9329,.8563,0;2.2276,5.0479,0;3.5323,2.796,0;-.3861,-1.2653,0;2.0856,-.7581,0;1.3844,-1.2663,0;1.789,1.1056,0;-5.6169,-.7086,0;
Duplicates	CHEMBL107777_t1;CHEMBL441600_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107777_t1.sdf