CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185260_s0 (2527022)

Formula C₂₅H₁₉Cl₂N₃O₄

MW 496.35

InChIKey GMQCDDDPHYQMKD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 4.7081

PSA 91.23

MR 140.221

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.10087

PM7_Total_Energy_ev -5598.95636

PM7_Electronic_Energy_ev -51216.88679

PM7_Dipole_Debye 5.39617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 443.6

PM7_COSMO_Volue_cubic_ang 542.01

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.143372172245006

OPENEYE_Name ethyl (4~{S},5~{R})-6'-chloro-1-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2'-oxo-spiro[4~{H}-pyrazole-5,3'-indoline]-3-carboxylate

SMILES c1cc(cc(c1)O)C2C(=NN(C23c4ccc(cc4NC3=O)Cl)c5ccc(cc5)Cl)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=NN([C@@]2([C@@H]1c1cccc(c1)O)C(=O)Nc1c2ccc(c1)Cl)c1ccc(cc1)Cl

InChI 1/C25H19Cl2N3O4/c1-2-34-23(32)22-21(14-4-3-5-18(31)12-14)25(30(29-22)17-9-6-15(26)7-10-17)19-11-8-16(27)13-20(19)28-24(25)33/h3-13,21,31H,2H2,1H3,(H,28,33)/f/h28H

InChI_3D 1S/C25H19Cl2N3O4/c1-2-34-23(32)22-21(14-4-3-5-18(31)12-14)25(30(29-22)17-9-6-15(26)7-10-17)19-11-8-16(27)13-20(19)28-24(25)33/h3-13,21,31H,2H2,1H3,(H,28,33)/t21-,25+/m1/s1

AuxInfo 1/1/N:24,25,1,2,6,8,9,7,4,5,3,10,11,12,17,18,14,16,13,15,22,19,21,20,23,33,34,27,26,28,31,30,29,32/E:(6,7)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;s2d10;s3;s4d5;s11d13;d6s10;s8d9;s7d11;;;s19;s12s19;s13s20s22;;s24;d19;s15s20;s14s23s26;d20;d21;s16;s21s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s24;s24;s24;s25;s25;s27;s31;/rC:-.8675,.4975,0;;1.3066,-1.2383,0;6.3966,-.6763,0;5.6886,-2.2603,0;-.8675,1.5027,0;.5625,-1.9063,0;7.3143,-1.0865,0;6.6063,-2.6705,0;.8675,1.5027,0;1.7196,-3.1951,0;.8675,.4975,0;2.2572,-1.5486,0;5.5884,-1.2653,0;2.4637,-2.5271,0;0,2.0104,0;7.4238,-2.0856,0;.769,-2.8848,0;2.7898,.5333,0;3.8661,-1.7201,0;2.2911,1.4,0;2.3818,-.3797,0;3.1239,-1.0499,0;4.7923,2.2624,0;3.7923,2.2639,0;3.7842,.4273,0;3.4581,-2.6331,0;3.9907,-.5512,0;4.8446,-1.5136,0;1.2911,1.4015,0;0,3.0104,0;2.7923,2.2653,0;8.3367,-2.4937,0;.0249,-3.5528,0;-1.3001,.2469,0;0,-.5,0;1.2033,-.749,0;6.3443,-.179,0;5.2832,-2.553,0;-1.3012,1.7514,0;.0872,-1.7511,0;7.7183,-.792,0;6.6563,-3.1679,0;1.3012,1.7514,0;1.8228,-3.6844,0;2.0873,-.7838,0;4.7931,2.7624,0;4.7916,1.7624,0;5.2923,2.2617,0;3.7916,1.7639,0;3.7931,2.7639,0;3.7074,-3.0664,0;-.433,3.2604,0;

Duplicates CHEMBL5185260_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185260_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185260_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185260_s0.sdf

Formula	C₂₅H₁₉Cl₂N₃O₄
MW	496.35
InChIKey	GMQCDDDPHYQMKD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	4.7081
PSA	91.23
MR	140.221
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.10087
PM7_Total_Energy_ev	-5598.95636
PM7_Electronic_Energy_ev	-51216.88679
PM7_Dipole_Debye	5.39617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	443.6
PM7_COSMO_Volue_cubic_ang	542.01
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.143372172245006
OPENEYE_Name	ethyl (4~{S},5~{R})-6'-chloro-1-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2'-oxo-spiro[4~{H}-pyrazole-5,3'-indoline]-3-carboxylate
SMILES	c1cc(cc(c1)O)C2C(=NN(C23c4ccc(cc4NC3=O)Cl)c5ccc(cc5)Cl)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=NN([C@@]2([C@@H]1c1cccc(c1)O)C(=O)Nc1c2ccc(c1)Cl)c1ccc(cc1)Cl
InChI	1/C25H19Cl2N3O4/c1-2-34-23(32)22-21(14-4-3-5-18(31)12-14)25(30(29-22)17-9-6-15(26)7-10-17)19-11-8-16(27)13-20(19)28-24(25)33/h3-13,21,31H,2H2,1H3,(H,28,33)/f/h28H
InChI_3D	1S/C25H19Cl2N3O4/c1-2-34-23(32)22-21(14-4-3-5-18(31)12-14)25(30(29-22)17-9-6-15(26)7-10-17)19-11-8-16(27)13-20(19)28-24(25)33/h3-13,21,31H,2H2,1H3,(H,28,33)/t21-,25+/m1/s1
AuxInfo	1/1/N:24,25,1,2,6,8,9,7,4,5,3,10,11,12,17,18,14,16,13,15,22,19,21,20,23,33,34,27,26,28,31,30,29,32/E:(6,7)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;s2d10;s3;s4d5;s11d13;d6s10;s8d9;s7d11;;;s19;s12s19;s13s20s22;;s24;d19;s15s20;s14s23s26;d20;d21;s16;s21s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s24;s24;s24;s25;s25;s27;s31;/rC:-.8675,.4975,0;;1.3066,-1.2383,0;6.3966,-.6763,0;5.6886,-2.2603,0;-.8675,1.5027,0;.5625,-1.9063,0;7.3143,-1.0865,0;6.6063,-2.6705,0;.8675,1.5027,0;1.7196,-3.1951,0;.8675,.4975,0;2.2572,-1.5486,0;5.5884,-1.2653,0;2.4637,-2.5271,0;0,2.0104,0;7.4238,-2.0856,0;.769,-2.8848,0;2.7898,.5333,0;3.8661,-1.7201,0;2.2911,1.4,0;2.3818,-.3797,0;3.1239,-1.0499,0;4.7923,2.2624,0;3.7923,2.2639,0;3.7842,.4273,0;3.4581,-2.6331,0;3.9907,-.5512,0;4.8446,-1.5136,0;1.2911,1.4015,0;0,3.0104,0;2.7923,2.2653,0;8.3367,-2.4937,0;.0249,-3.5528,0;-1.3001,.2469,0;0,-.5,0;1.2033,-.749,0;6.3443,-.179,0;5.2832,-2.553,0;-1.3012,1.7514,0;.0872,-1.7511,0;7.7183,-.792,0;6.6563,-3.1679,0;1.3012,1.7514,0;1.8228,-3.6844,0;2.0873,-.7838,0;4.7931,2.7624,0;4.7916,1.7624,0;5.2923,2.2617,0;3.7916,1.7639,0;3.7931,2.7639,0;3.7074,-3.0664,0;-.433,3.2604,0;
Duplicates	CHEMBL5185260_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185260_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185260_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185260_s0.sdf