CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193189_s0 (2535663)

Formula C₂₉H₂₀Cl₂N₄O₄

MW 559.41

InChIKey BIQMLEPMWRIMJT-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.24

logP 5.5623

PSA 114.26

MR 160.371

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.73866

PM7_Total_Energy_ev -6289.84316

PM7_Electronic_Energy_ev -60217.77041

PM7_Dipole_Debye 1.60535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 499.68

PM7_COSMO_Volue_cubic_ang 608.1

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.215793795620438

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

SMILES c1cc(cc(c1)O)C2C(=NN(C23c4ccc(cc4NC3=O)Cl)c5ccc(cc5)Cl)C(=O)Nc6ccc(cc6)O

Canonical_SMILES Oc1cccc(c1)[C@@H]1C(=NN([C@@]21C(=O)Nc1c2ccc(c1)Cl)c1ccc(cc1)Cl)C(=O)Nc1ccc(cc1)O

InChI 1/C29H20Cl2N4O4/c30-17-4-9-20(10-5-17)35-29(23-13-6-18(31)15-24(23)33-28(29)39)25(16-2-1-3-22(37)14-16)26(34-35)27(38)32-19-7-11-21(36)12-8-19/h1-15,25,36-37H,(H,32,38)(H,33,39)/f/h32-33H

InChI_3D 1S/C29H20Cl2N4O4/c30-17-4-9-20(10-5-17)35-29(23-13-6-18(31)15-24(23)33-28(29)39)25(16-2-1-3-22(37)14-16)26(34-35)27(38)32-19-7-11-21(36)12-8-19/h1-15,25,36-37H,(H,32,38)(H,33,39)/t25-,29+/m1/s1

AuxInfo 1/1/N:1,2,8,12,13,11,6,7,4,5,9,10,3,14,15,16,23,24,20,18,21,22,17,19,28,25,27,26,29,38,39,33,31,30,32,36,37,35,34/E:(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;d6;s7;d3;d4;s5;;;s2d14;s3;s4d5;s15d17;s6d7;s9d10;d8s14;s12d13;s11d15;;;s25;s16s25;s17s26s28;d25;s19s26;s18s29s30;s20s27;d26;d27;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s31;s33;s36;s37;/rC:-.8675,.4975,0;;2.5917,.9801,0;4.6364,-3.7149,0;5.6582,-2.3127,0;-1.9572,-2.9159,0;-1.9547,-1.1809,0;-.8675,1.5027,0;-2.9624,-2.9145,0;-2.9599,-1.1795,0;2.801,1.958,0;5.4487,-4.3069,0;6.4706,-2.9047,0;.8675,1.5027,0;4.4947,1.5954,0;.8675,.4975,0;3.3338,.3099,0;4.7452,-2.7208,0;4.2853,.6175,0;-1.4584,-2.0492,0;-3.4688,-2.0463,0;0,2.0104,0;6.3699,-3.9048,0;3.7525,2.2656,0;1.7928,-1.1879,0;4.283,-1.0005,0;.7928,-1.1864,0;2.3818,-.3797,0;3.3324,-.6901,0;2.3794,-1.9977,0;4.8719,-.1923,0;3.3309,-1.6901,0;.2916,-2.0517,0;4.5906,-1.952,0;.2941,-.3197,0;-4.4688,-2.0448,0;0,3.0104,0;7.1781,-4.4938,0;3.9618,3.2434,0;-1.3001,.2469,0;0,-.5,0;2.1159,.8263,0;4.179,-3.9169,0;5.7105,-1.8154,0;-1.7072,-3.349,0;-1.7034,-.7487,0;-1.3012,1.7514,0;-3.2117,-3.3479,0;-3.208,-.7454,0;2.4299,2.2931,0;5.3943,-4.8039,0;6.927,-2.7007,0;1.3012,1.7514,0;4.9704,1.7492,0;2.5858,.0768,0;5.3719,-.1931,0;.5409,-2.4851,0;-4.7195,-2.4775,0;-.433,3.2604,0;

Duplicates CHEMBL5193189_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193189_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193189_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193189_s0.sdf

Formula	C₂₉H₂₀Cl₂N₄O₄
MW	559.41
InChIKey	BIQMLEPMWRIMJT-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.24
logP	5.5623
PSA	114.26
MR	160.371
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.73866
PM7_Total_Energy_ev	-6289.84316
PM7_Electronic_Energy_ev	-60217.77041
PM7_Dipole_Debye	1.60535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	499.68
PM7_COSMO_Volue_cubic_ang	608.1
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.215793795620438
OPENEYE_Name	(4~{S},5~{R})-6'-chloro-1-(4-chlorophenyl)-4-(3-hydroxyphenyl)-~{N}-(4-hydroxyphenyl)-2'-oxo-spiro[4~{H}-pyrazole-5,3'-indoline]-3-carboxamide
SMILES	c1cc(cc(c1)O)C2C(=NN(C23c4ccc(cc4NC3=O)Cl)c5ccc(cc5)Cl)C(=O)Nc6ccc(cc6)O
Canonical_SMILES	Oc1cccc(c1)[C@@H]1C(=NN([C@@]21C(=O)Nc1c2ccc(c1)Cl)c1ccc(cc1)Cl)C(=O)Nc1ccc(cc1)O
InChI	1/C29H20Cl2N4O4/c30-17-4-9-20(10-5-17)35-29(23-13-6-18(31)15-24(23)33-28(29)39)25(16-2-1-3-22(37)14-16)26(34-35)27(38)32-19-7-11-21(36)12-8-19/h1-15,25,36-37H,(H,32,38)(H,33,39)/f/h32-33H
InChI_3D	1S/C29H20Cl2N4O4/c30-17-4-9-20(10-5-17)35-29(23-13-6-18(31)15-24(23)33-28(29)39)25(16-2-1-3-22(37)14-16)26(34-35)27(38)32-19-7-11-21(36)12-8-19/h1-15,25,36-37H,(H,32,38)(H,33,39)/t25-,29+/m1/s1
AuxInfo	1/1/N:1,2,8,12,13,11,6,7,4,5,9,10,3,14,15,16,23,24,20,18,21,22,17,19,28,25,27,26,29,38,39,33,31,30,32,36,37,35,34/E:(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1;d6;s7;d3;d4;s5;;;s2d14;s3;s4d5;s15d17;s6d7;s9d10;d8s14;s12d13;s11d15;;;s25;s16s25;s17s26s28;d25;s19s26;s18s29s30;s20s27;d26;d27;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s31;s33;s36;s37;/rC:-.8675,.4975,0;;2.5917,.9801,0;4.6364,-3.7149,0;5.6582,-2.3127,0;-1.9572,-2.9159,0;-1.9547,-1.1809,0;-.8675,1.5027,0;-2.9624,-2.9145,0;-2.9599,-1.1795,0;2.801,1.958,0;5.4487,-4.3069,0;6.4706,-2.9047,0;.8675,1.5027,0;4.4947,1.5954,0;.8675,.4975,0;3.3338,.3099,0;4.7452,-2.7208,0;4.2853,.6175,0;-1.4584,-2.0492,0;-3.4688,-2.0463,0;0,2.0104,0;6.3699,-3.9048,0;3.7525,2.2656,0;1.7928,-1.1879,0;4.283,-1.0005,0;.7928,-1.1864,0;2.3818,-.3797,0;3.3324,-.6901,0;2.3794,-1.9977,0;4.8719,-.1923,0;3.3309,-1.6901,0;.2916,-2.0517,0;4.5906,-1.952,0;.2941,-.3197,0;-4.4688,-2.0448,0;0,3.0104,0;7.1781,-4.4938,0;3.9618,3.2434,0;-1.3001,.2469,0;0,-.5,0;2.1159,.8263,0;4.179,-3.9169,0;5.7105,-1.8154,0;-1.7072,-3.349,0;-1.7034,-.7487,0;-1.3012,1.7514,0;-3.2117,-3.3479,0;-3.208,-.7454,0;2.4299,2.2931,0;5.3943,-4.8039,0;6.927,-2.7007,0;1.3012,1.7514,0;4.9704,1.7492,0;2.5858,.0768,0;5.3719,-.1931,0;.5409,-2.4851,0;-4.7195,-2.4775,0;-.433,3.2604,0;
Duplicates	CHEMBL5193189_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193189_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193189_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193189_s0.sdf