CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197002_s0 (2539852)

Formula C₂₇H₂₃Cl₂FN₄O₃

MW 541.41

InChIKey SMGIIIAWUDHGOJ-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.38

logP 5.4626

PSA 94.03

MR 152.527

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.18958

PM7_Total_Energy_ev -6255.73461

PM7_Electronic_Energy_ev -60042.07041

PM7_Dipole_Debye 7.1373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 467.97

PM7_COSMO_Volue_cubic_ang 600.64

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 2.966617362924282

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

SMILES c1cc(c(c(c1)Cl)F)C2C(=NN(C23c4ccc(cc4NC3=O)Cl)C(C)(C)C)C(=O)Nc5ccc(cc5)O

Canonical_SMILES Oc1ccc(cc1)NC(=O)C1=NN([C@@]2([C@H]1c1cccc(c1F)Cl)C(=O)Nc1c2ccc(c1)Cl)C(C)(C)C

InChI 1/C27H23Cl2FN4O3/c1-26(2,3)34-27(18-12-7-14(28)13-20(18)32-25(27)37)21(17-5-4-6-19(29)22(17)30)23(33-34)24(36)31-15-8-10-16(35)11-9-15/h4-13,21,35H,1-3H3,(H,31,36)(H,32,37)/f/h31-32H

InChI_3D 1S/C27H23Cl2FN4O3/c1-26(2,3)34-27(18-12-7-14(28)13-20(18)32-25(27)37)21(17-5-4-6-19(29)22(17)30)23(33-34)24(36)31-15-8-10-16(35)11-9-15/h4-13,21,35H,1-3H3,(H,31,36)(H,32,37)/t21-,27-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,8,9,4,5,6,7,3,10,17,14,15,12,11,18,13,22,16,19,21,20,27,23,36,37,35,31,29,28,30,34,33,32/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;s3;s2;s10d11;s4d5;s6d7;d12;s9d10;d8s16;;;s19;s12s19;s11s20s22;;;;s24s25s26;d19;s13s20;s23s27s28;s14s21;d20;d21;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s31;s34;/rC:-.8675,.4975,0;;1.3066,-1.2383,0;2.7974,3.9959,0;1.2936,3.1306,0;2.296,4.8672,0;.7922,4.0019,0;-.8675,1.5027,0;.5625,-1.9063,0;1.7196,-3.1951,0;2.2572,-1.5486,0;.8675,.4975,0;2.4637,-2.5271,0;2.2936,3.1321,0;1.2909,4.8746,0;.8675,1.5027,0;.769,-2.8848,0;0,2.0104,0;2.7898,.5333,0;3.8661,-1.7201,0;2.2911,1.4,0;2.3818,-.3797,0;3.1239,-1.0499,0;6.5013,-1.6733,0;5.1803,-2.1782,0;5.9964,-.3523,0;5.5884,-1.2653,0;3.7842,.4273,0;3.4581,-2.6331,0;3.9907,-.5512,0;2.7923,2.2653,0;4.8446,-1.5136,0;1.2911,1.4015,0;.7922,5.7413,0;1.735,2.0001,0;.0249,-3.5528,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2033,-.749,0;3.2974,3.9945,0;1.0436,2.6976,0;2.5479,5.2991,0;.2922,4.0011,0;-1.3012,1.7514,0;.0872,-1.7511,0;1.8228,-3.6844,0;2.0873,-.7838,0;6.7054,-1.2169,0;6.2973,-2.1298,0;6.9578,-1.8774,0;5.6368,-2.3823,0;4.7238,-1.9742,0;4.9763,-2.6347,0;5.54,-.1483,0;6.4529,-.5563,0;6.2005,.1042,0;3.7074,-3.0664,0;3.2923,2.2646,0;1.0428,6.174,0;

Duplicates CHEMBL5197002_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197002_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197002_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197002_s0.sdf

Formula	C₂₇H₂₃Cl₂FN₄O₃
MW	541.41
InChIKey	SMGIIIAWUDHGOJ-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.38
logP	5.4626
PSA	94.03
MR	152.527
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.18958
PM7_Total_Energy_ev	-6255.73461
PM7_Electronic_Energy_ev	-60042.07041
PM7_Dipole_Debye	7.1373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	467.97
PM7_COSMO_Volue_cubic_ang	600.64
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	2.966617362924282
OPENEYE_Name	(1~{R},4~{R},5~{R})-1-~{tert}-butyl-6'-chloro-4-(3-chloro-2-fluoro-phenyl)-~{N}-(4-hydroxyphenyl)-2'-oxo-spiro[4~{H}-pyrazole-5,3'-indoline]-3-carboxamide
SMILES	c1cc(c(c(c1)Cl)F)C2C(=NN(C23c4ccc(cc4NC3=O)Cl)C(C)(C)C)C(=O)Nc5ccc(cc5)O
Canonical_SMILES	Oc1ccc(cc1)NC(=O)C1=NN([C@@]2([C@H]1c1cccc(c1F)Cl)C(=O)Nc1c2ccc(c1)Cl)C(C)(C)C
InChI	1/C27H23Cl2FN4O3/c1-26(2,3)34-27(18-12-7-14(28)13-20(18)32-25(27)37)21(17-5-4-6-19(29)22(17)30)23(33-34)24(36)31-15-8-10-16(35)11-9-15/h4-13,21,35H,1-3H3,(H,31,36)(H,32,37)/f/h31-32H
InChI_3D	1S/C27H23Cl2FN4O3/c1-26(2,3)34-27(18-12-7-14(28)13-20(18)32-25(27)37)21(17-5-4-6-19(29)22(17)30)23(33-34)24(36)31-15-8-10-16(35)11-9-15/h4-13,21,35H,1-3H3,(H,31,36)(H,32,37)/t21-,27-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,8,9,4,5,6,7,3,10,17,14,15,12,11,18,13,22,16,19,21,20,27,23,36,37,35,31,29,28,30,34,33,32/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;s3;s2;s10d11;s4d5;s6d7;d12;s9d10;d8s16;;;s19;s12s19;s11s20s22;;;;s24s25s26;d19;s13s20;s23s27s28;s14s21;d20;d21;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s31;s34;/rC:-.8675,.4975,0;;1.3066,-1.2383,0;2.7974,3.9959,0;1.2936,3.1306,0;2.296,4.8672,0;.7922,4.0019,0;-.8675,1.5027,0;.5625,-1.9063,0;1.7196,-3.1951,0;2.2572,-1.5486,0;.8675,.4975,0;2.4637,-2.5271,0;2.2936,3.1321,0;1.2909,4.8746,0;.8675,1.5027,0;.769,-2.8848,0;0,2.0104,0;2.7898,.5333,0;3.8661,-1.7201,0;2.2911,1.4,0;2.3818,-.3797,0;3.1239,-1.0499,0;6.5013,-1.6733,0;5.1803,-2.1782,0;5.9964,-.3523,0;5.5884,-1.2653,0;3.7842,.4273,0;3.4581,-2.6331,0;3.9907,-.5512,0;2.7923,2.2653,0;4.8446,-1.5136,0;1.2911,1.4015,0;.7922,5.7413,0;1.735,2.0001,0;.0249,-3.5528,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2033,-.749,0;3.2974,3.9945,0;1.0436,2.6976,0;2.5479,5.2991,0;.2922,4.0011,0;-1.3012,1.7514,0;.0872,-1.7511,0;1.8228,-3.6844,0;2.0873,-.7838,0;6.7054,-1.2169,0;6.2973,-2.1298,0;6.9578,-1.8774,0;5.6368,-2.3823,0;4.7238,-1.9742,0;4.9763,-2.6347,0;5.54,-.1483,0;6.4529,-.5563,0;6.2005,.1042,0;3.7074,-3.0664,0;3.2923,2.2646,0;1.0428,6.174,0;
Duplicates	CHEMBL5197002_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197002_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197002_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197002_s0.sdf