CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197995 (2540898)

Formula C₂₇H₂₈Cl₂F₃N₅O₃

MW 598.46

InChIKey OKOVKIIXUZOBQZ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 5.14358

PSA 100.25

MR 145.547

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.10861

PM7_Total_Energy_ev -7441.04273

PM7_Electronic_Energy_ev -71474.60357

PM7_Dipole_Debye 7.24094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 507.34

PM7_COSMO_Volue_cubic_ang 664.55

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -5.0965

PM7_Electronigativity_ev 5.0965

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 3.0361557276446525

OPENEYE_Name (1~{R},2~{R})-5,5-dichloro-~{N}-(1-cyanocyclopropyl)-2-[4-[4-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexanecarboxamide

SMILES C(#N)C1(CC1)NC(=O)C2CC(CCC2c3c(cn(n3)CC(F)(F)F)c4ccc(cc4)C(=O)N5CCOCC5)(Cl)Cl

Canonical_SMILES N#CC1(CC1)NC(=O)[C@@H]1CC(Cl)(Cl)CC[C@H]1c1nn(cc1c1ccc(cc1)C(=O)N1CCOCC1)CC(F)(F)F

InChI 1/C27H28Cl2F3N5O3/c28-26(29)6-5-19(20(13-26)23(38)34-25(15-33)7-8-25)22-21(14-37(35-22)16-27(30,31)32)17-1-3-18(4-2-17)24(39)36-9-11-40-12-10-36/h1-4,14,19-20H,5-13,16H2,(H,34,38)/f/h34H

InChI_3D 1S/C27H28Cl2F3N5O3/c28-26(29)6-5-19(20(13-26)23(38)34-25(15-33)7-8-25)22-21(14-37(35-22)16-27(30,31)32)17-1-3-18(4-2-17)24(39)36-9-11-40-12-10-36/h1-4,14,19-20H,5-13,16H2,(H,34,38)/t19-,20-/m1/s1

AuxInfo 1/1/N:2,3,4,5,13,16,14,15,18,19,20,21,17,6,1,26,7,9,22,23,8,10,12,11,24,25,27,39,40,36,37,38,28,32,29,31,30,34,33,35/E:(1,2)(3,4)(7,8)(9,10)(11,12)(28,29)(30,31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;d6s7;s4d5;s8;s9;;;;s14;s13;;;;s18;s19;s10s13;s12s17s22;s1s14s15;s16s17;;s26;t1;d10;s6s26s29;s11s18s19;s12s24;d11;d12;s20s21;s27;s27;s27;s25;s25;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s32;/rC:-6.1384,-7.6073,0;-2.392,-2.3777,0;-1.5245,-3.8802,0;-1.5215,-1.8751,0;-.654,-3.3776,0;-4.1706,-3.4716,0;-2.3891,-3.3777,0;-3.2551,-3.8777,0;-.648,-2.3725,0;-3.361,-4.872,0;.8675,-1.4975,0;-4.51,-7.1999,0;-1.1291,-6.4102,0;-6.4543,-9.1084,0;-5.5263,-9.4811,0;-.9866,-7.4052,0;-2.704,-7.6513,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.0584,-6.0408,0;-2.8466,-6.6563,0;-5.6668,-8.4891,0;-1.7733,-8.0308,0;-5.8361,-4.1105,0;-6.8306,-4.0059,0;-6.61,-6.7255,0;-4.3385,-5.0847,0;-4.8416,-4.2151,0;.8675,-.4975,0;-4.7162,-8.1784,0;1.7335,-1.9975,0;-5.2543,-6.5321,0;.8675,1.5129,0;-6.9352,-5.0004,0;-6.726,-3.0114,0;-7.8251,-3.9013,0;-1.027,-8.6965,0;-2.3026,-8.8793,0;-2.8254,-2.1283,0;-1.5252,-4.3802,0;-1.5229,-1.3751,0;-.2217,-3.6289,0;-4.2746,-2.9825,0;-1.0274,-5.9206,0;-.6294,-6.4258,0;-6.7182,-9.5331,0;-6.8268,-8.7749,0;-5.0266,-9.4978,0;-5.6294,-9.9703,0;-.5118,-7.2485,0;-.7489,-7.8451,0;-2.8086,-8.1403,0;-3.2037,-7.6342,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.795,-5.6158,0;-3.0817,-6.215,0;-5.7838,-3.6133,0;-5.8884,-4.6078,0;-4.3441,-8.5123,0;

Duplicates CHEMBL5197995

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197995.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197995.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197995.sdf

Formula	C₂₇H₂₈Cl₂F₃N₅O₃
MW	598.46
InChIKey	OKOVKIIXUZOBQZ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	5.14358
PSA	100.25
MR	145.547
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.10861
PM7_Total_Energy_ev	-7441.04273
PM7_Electronic_Energy_ev	-71474.60357
PM7_Dipole_Debye	7.24094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	507.34
PM7_COSMO_Volue_cubic_ang	664.55
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-5.0965
PM7_Electronigativity_ev	5.0965
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	3.0361557276446525
OPENEYE_Name	(1~{R},2~{R})-5,5-dichloro-~{N}-(1-cyanocyclopropyl)-2-[4-[4-(morpholine-4-carbonyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexanecarboxamide
SMILES	C(#N)C1(CC1)NC(=O)C2CC(CCC2c3c(cn(n3)CC(F)(F)F)c4ccc(cc4)C(=O)N5CCOCC5)(Cl)Cl
Canonical_SMILES	N#CC1(CC1)NC(=O)[C@@H]1CC(Cl)(Cl)CC[C@H]1c1nn(cc1c1ccc(cc1)C(=O)N1CCOCC1)CC(F)(F)F
InChI	1/C27H28Cl2F3N5O3/c28-26(29)6-5-19(20(13-26)23(38)34-25(15-33)7-8-25)22-21(14-37(35-22)16-27(30,31)32)17-1-3-18(4-2-17)24(39)36-9-11-40-12-10-36/h1-4,14,19-20H,5-13,16H2,(H,34,38)/f/h34H
InChI_3D	1S/C27H28Cl2F3N5O3/c28-26(29)6-5-19(20(13-26)23(38)34-25(15-33)7-8-25)22-21(14-37(35-22)16-27(30,31)32)17-1-3-18(4-2-17)24(39)36-9-11-40-12-10-36/h1-4,14,19-20H,5-13,16H2,(H,34,38)/t19-,20-/m1/s1
AuxInfo	1/1/N:2,3,4,5,13,16,14,15,18,19,20,21,17,6,1,26,7,9,22,23,8,10,12,11,24,25,27,39,40,36,37,38,28,32,29,31,30,34,33,35/E:(1,2)(3,4)(7,8)(9,10)(11,12)(28,29)(30,31,32)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;d6s7;s4d5;s8;s9;;;;s14;s13;;;;s18;s19;s10s13;s12s17s22;s1s14s15;s16s17;;s26;t1;d10;s6s26s29;s11s18s19;s12s24;d11;d12;s20s21;s27;s27;s27;s25;s25;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s32;/rC:-6.1384,-7.6073,0;-2.392,-2.3777,0;-1.5245,-3.8802,0;-1.5215,-1.8751,0;-.654,-3.3776,0;-4.1706,-3.4716,0;-2.3891,-3.3777,0;-3.2551,-3.8777,0;-.648,-2.3725,0;-3.361,-4.872,0;.8675,-1.4975,0;-4.51,-7.1999,0;-1.1291,-6.4102,0;-6.4543,-9.1084,0;-5.5263,-9.4811,0;-.9866,-7.4052,0;-2.704,-7.6513,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.0584,-6.0408,0;-2.8466,-6.6563,0;-5.6668,-8.4891,0;-1.7733,-8.0308,0;-5.8361,-4.1105,0;-6.8306,-4.0059,0;-6.61,-6.7255,0;-4.3385,-5.0847,0;-4.8416,-4.2151,0;.8675,-.4975,0;-4.7162,-8.1784,0;1.7335,-1.9975,0;-5.2543,-6.5321,0;.8675,1.5129,0;-6.9352,-5.0004,0;-6.726,-3.0114,0;-7.8251,-3.9013,0;-1.027,-8.6965,0;-2.3026,-8.8793,0;-2.8254,-2.1283,0;-1.5252,-4.3802,0;-1.5229,-1.3751,0;-.2217,-3.6289,0;-4.2746,-2.9825,0;-1.0274,-5.9206,0;-.6294,-6.4258,0;-6.7182,-9.5331,0;-6.8268,-8.7749,0;-5.0266,-9.4978,0;-5.6294,-9.9703,0;-.5118,-7.2485,0;-.7489,-7.8451,0;-2.8086,-8.1403,0;-3.2037,-7.6342,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.795,-5.6158,0;-3.0817,-6.215,0;-5.7838,-3.6133,0;-5.8884,-4.6078,0;-4.3441,-8.5123,0;
Duplicates	CHEMBL5197995
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197995.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197995.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197995.sdf