CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187039_s0 (2528919)

Formula C₂₈H₂₄Cl₂N₄O₄

MW 551.43

InChIKey VVIQXSUCGLULJB-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.54

logP 4.5671

PSA 114.26

MR 155.444

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.95506

PM7_Total_Energy_ev -6220.81378

PM7_Electronic_Energy_ev -61323.41932

PM7_Dipole_Debye 2.85411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 490.4

PM7_COSMO_Volue_cubic_ang 611.32

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 3.254634098617271

OPENEYE_Name (4~{S},5~{S})-6'-chloro-1-(4-chlorophenyl)-~{N}-[(1-hydroxycyclobutyl)methyl]-4-(3-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)NCC6(CCC6)O

Canonical_SMILES Oc1cccc(c1)[C@@H]1C(=NN([C@]21C(=O)Nc1c2ccc(c1)Cl)c1ccc(cc1)Cl)C(=O)NCC1(O)CCC1

InChI 1/C28H24Cl2N4O4/c29-17-5-8-19(9-6-17)34-28(21-10-7-18(30)14-22(21)32-26(28)37)23(16-3-1-4-20(35)13-16)24(33-34)25(36)31-15-27(38)11-2-12-27/h1,3-10,13-14,23,35,38H,2,11-12,15H2,(H,31,36)(H,32,37)/f/h31-32H

InChI_3D 1S/C28H24Cl2N4O4/c29-17-5-8-19(9-6-17)34-28(21-10-7-18(30)14-22(21)32-26(28)37)23(16-3-1-4-20(35)13-16)24(33-34)25(36)31-15-27(38)11-2-12-27/h1,3-10,13-14,23,35,38H,2,11-12,15H2,(H,31,36)(H,32,37)/t23-,28-/m1/s1

AuxInfo 1/1/N:1,22,2,6,8,9,7,4,5,3,23,24,10,11,28,12,17,18,14,16,13,15,25,19,21,20,27,26,37,38,32,30,29,31,35,34,33,36/E:(5,6)(8,9)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;s2d10;s3;s4d5;s11d13;d6s10;s8d9;s7d11;;;s19;;s22;s22;s12s19;s13s20s25;s23s24;s27;d19;s15s20;s14s26s29;s21s28;d20;d21;s16;s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s28;s28;s30;s32;s35;s36;/rC:-.8675,.4975,0;;2.5917,.9801,0;4.6364,-3.7149,0;5.6582,-2.3127,0;-.8675,1.5027,0;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;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;-3.4599,-3.0463,0;-3.4584,-2.0463,0;-2.4599,-3.0477,0;2.3818,-.3797,0;3.3324,-.6901,0;-2.4584,-2.0477,0;-.7084,-2.0503,0;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;0,3.0104,0;-2.4559,-.2977,0;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;-1.3012,1.7514,0;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;-3.4606,-3.5463,0;-3.9599,-3.0455,0;-3.9584,-2.0455,0;-3.4577,-1.5463,0;-1.9599,-3.0484,0;-2.4606,-3.5477,0;2.5858,.0768,0;-.7077,-1.5503,0;-.7092,-2.5503,0;5.3719,-.1931,0;.5409,-2.4851,0;-.433,3.2604,0;-2.8885,-.0471,0;

Duplicates CHEMBL5187039_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187039_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187039_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187039_s0.sdf

Formula	C₂₈H₂₄Cl₂N₄O₄
MW	551.43
InChIKey	VVIQXSUCGLULJB-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.54
logP	4.5671
PSA	114.26
MR	155.444
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.95506
PM7_Total_Energy_ev	-6220.81378
PM7_Electronic_Energy_ev	-61323.41932
PM7_Dipole_Debye	2.85411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	490.4
PM7_COSMO_Volue_cubic_ang	611.32
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	3.254634098617271
OPENEYE_Name	(4~{S},5~{S})-6'-chloro-1-(4-chlorophenyl)-~{N}-[(1-hydroxycyclobutyl)methyl]-4-(3-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)NCC6(CCC6)O
Canonical_SMILES	Oc1cccc(c1)[C@@H]1C(=NN([C@]21C(=O)Nc1c2ccc(c1)Cl)c1ccc(cc1)Cl)C(=O)NCC1(O)CCC1
InChI	1/C28H24Cl2N4O4/c29-17-5-8-19(9-6-17)34-28(21-10-7-18(30)14-22(21)32-26(28)37)23(16-3-1-4-20(35)13-16)24(33-34)25(36)31-15-27(38)11-2-12-27/h1,3-10,13-14,23,35,38H,2,11-12,15H2,(H,31,36)(H,32,37)/f/h31-32H
InChI_3D	1S/C28H24Cl2N4O4/c29-17-5-8-19(9-6-17)34-28(21-10-7-18(30)14-22(21)32-26(28)37)23(16-3-1-4-20(35)13-16)24(33-34)25(36)31-15-27(38)11-2-12-27/h1,3-10,13-14,23,35,38H,2,11-12,15H2,(H,31,36)(H,32,37)/t23-,28-/m1/s1
AuxInfo	1/1/N:1,22,2,6,8,9,7,4,5,3,23,24,10,11,28,12,17,18,14,16,13,15,25,19,21,20,27,26,37,38,32,30,29,31,35,34,33,36/E:(5,6)(8,9)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;s2d10;s3;s4d5;s11d13;d6s10;s8d9;s7d11;;;s19;;s22;s22;s12s19;s13s20s25;s23s24;s27;d19;s15s20;s14s26s29;s21s28;d20;d21;s16;s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s28;s28;s30;s32;s35;s36;/rC:-.8675,.4975,0;;2.5917,.9801,0;4.6364,-3.7149,0;5.6582,-2.3127,0;-.8675,1.5027,0;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;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;-3.4599,-3.0463,0;-3.4584,-2.0463,0;-2.4599,-3.0477,0;2.3818,-.3797,0;3.3324,-.6901,0;-2.4584,-2.0477,0;-.7084,-2.0503,0;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;0,3.0104,0;-2.4559,-.2977,0;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;-1.3012,1.7514,0;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;-3.4606,-3.5463,0;-3.9599,-3.0455,0;-3.9584,-2.0455,0;-3.4577,-1.5463,0;-1.9599,-3.0484,0;-2.4606,-3.5477,0;2.5858,.0768,0;-.7077,-1.5503,0;-.7092,-2.5503,0;5.3719,-.1931,0;.5409,-2.4851,0;-.433,3.2604,0;-2.8885,-.0471,0;
Duplicates	CHEMBL5187039_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187039_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187039_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187039_s0.sdf