CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198548_s0 (2541472)

Formula C₂₅H₂₅Cl₂N₃O₃

MW 486.4

InChIKey FBOCCOAKGRJFQO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.07

logP 5.0035

PSA 71

MR 139.881

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.68709

PM7_Total_Energy_ev -5385.56959

PM7_Electronic_Energy_ev -51470.43683

PM7_Dipole_Debye 3.75873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 442.55

PM7_COSMO_Volue_cubic_ang 542.78

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 3.064654756097561

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

SMILES c1cc(ccc1C2C(=NN(C23c4ccc(cc4NC3=O)Cl)C5CCCCC5)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)C1=NN([C@@]2([C@@H]1c1ccc(cc1)Cl)C(=O)Nc1c2ccc(c1)Cl)C1CCCCC1

InChI 1/C25H25Cl2N3O3/c1-2-33-23(31)22-21(15-8-10-16(26)11-9-15)25(30(29-22)18-6-4-3-5-7-18)19-13-12-17(27)14-20(19)28-24(25)32/h8-14,18,21H,2-7H2,1H3,(H,28,32)/f/h28H

InChI_3D 1S/C25H25Cl2N3O3/c1-2-33-23(31)22-21(15-8-10-16(26)11-9-15)25(30(29-22)18-6-4-3-5-7-18)19-13-12-17(27)14-20(19)28-24(25)32/h8-14,18,21H,2-7H2,1H3,(H,28,32)/t21-,25+/m1/s1

AuxInfo 1/1/N:24,25,16,17,18,19,20,1,2,4,5,6,3,7,8,11,12,22,9,10,21,13,15,14,23,32,33,27,26,28,30,29,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;;s16;s16;s17;s18;s8s13;s19s20;s9s14s21;;s24;d13;s10s14;s22s23s26;d14;d15;s15s25;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s27;/rC:-.8675,.4975,0;.8675,.4975,0;1.2818,-1.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.2329,-.941,0;2.7681,-2.5883,0;;1.0739,-2.2281,0;1.8171,-2.8973,0;0,2.0104,0;2.9761,-1.6101,0;-.9945,-1.6455,0;.4158,-3.7063,0;-1.4945,-.7794,0;-2.2899,-6.3623,0;-2.5328,-5.3922,0;-1.33,-6.6426,0;-1.8083,-4.6953,0;-.6056,-5.9457,0;0,-1.75,0;-.841,-4.9686,0;.2079,-2.7281,0;-3.4945,.9526,0;-2.9945,.0866,0;-1.4013,-2.559,0;1.4103,-3.8108,0;-.6581,-3.2281,0;-.2533,-4.4494,0;-.9945,.0866,0;-2.4945,-.7794,0;0,3.0104,0;3.9271,-1.3011,0;-1.3001,.2469,0;1.3001,.2469,0;.9103,-.9154,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3369,-.4519,0;3.1397,-2.9228,0;-2.3437,-6.8594,0;-2.7888,-6.3966,0;-2.9896,-5.5955,0;-2.812,-4.9774,0;-.9264,-6.9377,0;-1.5509,-7.0911,0;-2.2128,-4.4014,0;-1.59,-4.2455,0;-.1476,-5.7451,0;-.3276,-6.3613,0;.4973,-1.6977,0;-.3421,-4.9356,0;-3.9275,.7026,0;-3.0615,1.2026,0;-3.7445,1.3856,0;-2.5615,.3366,0;-3.4275,-.1634,0;1.6603,-4.2438,0;

Duplicates CHEMBL5198548_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198548_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198548_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198548_s0.sdf

Formula	C₂₅H₂₅Cl₂N₃O₃
MW	486.4
InChIKey	FBOCCOAKGRJFQO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.07
logP	5.0035
PSA	71
MR	139.881
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.68709
PM7_Total_Energy_ev	-5385.56959
PM7_Electronic_Energy_ev	-51470.43683
PM7_Dipole_Debye	3.75873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	442.55
PM7_COSMO_Volue_cubic_ang	542.78
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	3.064654756097561
OPENEYE_Name	ethyl (1~{R},4~{S},5~{R})-6'-chloro-4-(4-chlorophenyl)-1-cyclohexyl-2'-oxo-spiro[4~{H}-pyrazole-5,3'-indoline]-3-carboxylate
SMILES	c1cc(ccc1C2C(=NN(C23c4ccc(cc4NC3=O)Cl)C5CCCCC5)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)C1=NN([C@@]2([C@@H]1c1ccc(cc1)Cl)C(=O)Nc1c2ccc(c1)Cl)C1CCCCC1
InChI	1/C25H25Cl2N3O3/c1-2-33-23(31)22-21(15-8-10-16(26)11-9-15)25(30(29-22)18-6-4-3-5-7-18)19-13-12-17(27)14-20(19)28-24(25)32/h8-14,18,21H,2-7H2,1H3,(H,28,32)/f/h28H
InChI_3D	1S/C25H25Cl2N3O3/c1-2-33-23(31)22-21(15-8-10-16(26)11-9-15)25(30(29-22)18-6-4-3-5-7-18)19-13-12-17(27)14-20(19)28-24(25)32/h8-14,18,21H,2-7H2,1H3,(H,28,32)/t21-,25+/m1/s1
AuxInfo	1/1/N:24,25,16,17,18,19,20,1,2,4,5,6,3,7,8,11,12,22,9,10,21,13,15,14,23,32,33,27,26,28,30,29,31/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;;s16;s16;s17;s18;s8s13;s19s20;s9s14s21;;s24;d13;s10s14;s22s23s26;d14;d15;s15s25;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s27;/rC:-.8675,.4975,0;.8675,.4975,0;1.2818,-1.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.2329,-.941,0;2.7681,-2.5883,0;;1.0739,-2.2281,0;1.8171,-2.8973,0;0,2.0104,0;2.9761,-1.6101,0;-.9945,-1.6455,0;.4158,-3.7063,0;-1.4945,-.7794,0;-2.2899,-6.3623,0;-2.5328,-5.3922,0;-1.33,-6.6426,0;-1.8083,-4.6953,0;-.6056,-5.9457,0;0,-1.75,0;-.841,-4.9686,0;.2079,-2.7281,0;-3.4945,.9526,0;-2.9945,.0866,0;-1.4013,-2.559,0;1.4103,-3.8108,0;-.6581,-3.2281,0;-.2533,-4.4494,0;-.9945,.0866,0;-2.4945,-.7794,0;0,3.0104,0;3.9271,-1.3011,0;-1.3001,.2469,0;1.3001,.2469,0;.9103,-.9154,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3369,-.4519,0;3.1397,-2.9228,0;-2.3437,-6.8594,0;-2.7888,-6.3966,0;-2.9896,-5.5955,0;-2.812,-4.9774,0;-.9264,-6.9377,0;-1.5509,-7.0911,0;-2.2128,-4.4014,0;-1.59,-4.2455,0;-.1476,-5.7451,0;-.3276,-6.3613,0;.4973,-1.6977,0;-.3421,-4.9356,0;-3.9275,.7026,0;-3.0615,1.2026,0;-3.7445,1.3856,0;-2.5615,.3366,0;-3.4275,-.1634,0;1.6603,-4.2438,0;
Duplicates	CHEMBL5198548_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198548_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198548_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198548_s0.sdf