CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192725 (2535147)

Formula C₃₀H₃₀F₃N₅O₃S

MW 597.66

InChIKey WYLCINBRBKLLTK-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.67

logP 6.14128

PSA 116.47

MR 154.301

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.07102

PM7_Total_Energy_ev -7478.50112

PM7_Electronic_Energy_ev -72282.11675

PM7_Dipole_Debye 6.84993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 530.63

PM7_COSMO_Volue_cubic_ang 676.29

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 3.1870810381355934

OPENEYE_Name (1~{R},2~{R})-~{N}-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluoro-cyclohexanecarboxamide

SMILES C(#N)C1(CC1)NC(=O)C2CC(CCC2c3c(cn(n3)c4ccc(cc4)F)c5ccc(cc5)N6CCS(=O)(=O)CC6)(F)F

Canonical_SMILES N#CC1(CC1)NC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1nn(cc1c1ccc(cc1)N1CCS(=O)(=O)CC1)c1ccc(cc1)F

InChI 1/C30H30F3N5O3S/c31-21-3-7-23(8-4-21)38-18-26(20-1-5-22(6-2-20)37-13-15-42(40,41)16-14-37)27(36-38)24-9-10-30(32,33)17-25(24)28(39)35-29(19-34)11-12-29/h1-8,18,24-25H,9-17H2,(H,35,39)/f/h35H

InChI_3D 1S/C30H30F3N5O3S/c31-21-3-7-23(8-4-21)38-18-26(20-1-5-22(6-2-20)37-13-15-42(40,41)16-14-37)27(36-38)24-9-10-30(32,33)17-25(24)28(39)35-29(19-34)11-12-29/h1-8,18,24-25H,9-17H2,(H,35,39)/t24-,25-/m1/s1

AuxInfo 1/1/N:2,3,8,9,6,7,4,5,18,21,19,20,23,24,25,26,22,10,1,11,15,14,13,27,28,12,16,17,29,30,39,40,41,31,35,32,34,33,36,37,38,42/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(32,33)(40,41)/F:m/E:m/CRV:42.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s2d3;d10s11;s4d5;s6d7;s8d9;s12;;;;s19;s18;;;;s23;s24;s16s18;s17s22s27;s1s19s20;s21s22;t1;d16;s10s13s32;s14s23s24;s17s29;d17;;;s15;s30;s30;s25s26d37d38;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s35;/rC:4.4281,-10.0097,0;0,-3.0104,0;1.735,-3.0104,0;.188,-7.7719,0;-1.2156,-6.752,0;0,-2.0052,0;1.735,-2.0052,0;-.403,-8.5851,0;-1.8065,-7.5651,0;.058,-5.0976,0;.8675,-3.5079,0;.8675,-4.5079,0;-.2214,-6.8595,0;.8675,-1.4975,0;-1.4032,-8.4858,0;1.6757,-5.0967,0;3.1172,-7.2558,0;4.1237,-3.933,0;2.9699,-10.4858,0;2.4992,-9.6035,0;5.0567,-4.307,0;4.4111,-5.9174,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.3391,-4.5531,0;3.4781,-5.5434,0;3.5006,-9.636,0;5.2051,-5.3011,0;5.3557,-10.3834,0;1.3711,-6.0496,0;.3665,-6.0505,0;.8675,-.4975,0;3.8615,-7.9236,0;2.1667,-7.5664,0;.2232,2.2777,0;1.5118,2.2777,0;-1.991,-9.2948,0;6.1547,-4.9877,0;5.6753,-6.1838,0;.8675,1.5129,0;-.4326,-3.261,0;2.1677,-3.261,0;.6853,-7.8235,0;-1.4183,-6.2949,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.1983,-9.0413,0;-2.3036,-7.5114,0;-.4175,-4.9432,0;3.7506,-3.6001,0;4.3871,-3.508,0;2.5762,-10.794,0;3.3417,-10.8201,0;2.4286,-9.1085,0;2.024,-9.7588,0;5.1584,-3.8175,0;5.5565,-4.3212,0;4.7822,-6.2525,0;4.1464,-6.3416,0;-.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;3.1028,-4.1124,0;2.9784,-5.5263,0;4.3367,-7.7683,0;

Duplicates CHEMBL5192725

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192725.sdf

Formula	C₃₀H₃₀F₃N₅O₃S
MW	597.66
InChIKey	WYLCINBRBKLLTK-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.67
logP	6.14128
PSA	116.47
MR	154.301
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.07102
PM7_Total_Energy_ev	-7478.50112
PM7_Electronic_Energy_ev	-72282.11675
PM7_Dipole_Debye	6.84993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	530.63
PM7_COSMO_Volue_cubic_ang	676.29
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	3.1870810381355934
OPENEYE_Name	(1~{R},2~{R})-~{N}-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-difluoro-cyclohexanecarboxamide
SMILES	C(#N)C1(CC1)NC(=O)C2CC(CCC2c3c(cn(n3)c4ccc(cc4)F)c5ccc(cc5)N6CCS(=O)(=O)CC6)(F)F
Canonical_SMILES	N#CC1(CC1)NC(=O)[C@@H]1CC(F)(F)CC[C@H]1c1nn(cc1c1ccc(cc1)N1CCS(=O)(=O)CC1)c1ccc(cc1)F
InChI	1/C30H30F3N5O3S/c31-21-3-7-23(8-4-21)38-18-26(20-1-5-22(6-2-20)37-13-15-42(40,41)16-14-37)27(36-38)24-9-10-30(32,33)17-25(24)28(39)35-29(19-34)11-12-29/h1-8,18,24-25H,9-17H2,(H,35,39)/f/h35H
InChI_3D	1S/C30H30F3N5O3S/c31-21-3-7-23(8-4-21)38-18-26(20-1-5-22(6-2-20)37-13-15-42(40,41)16-14-37)27(36-38)24-9-10-30(32,33)17-25(24)28(39)35-29(19-34)11-12-29/h1-8,18,24-25H,9-17H2,(H,35,39)/t24-,25-/m1/s1
AuxInfo	1/1/N:2,3,8,9,6,7,4,5,18,21,19,20,23,24,25,26,22,10,1,11,15,14,13,27,28,12,16,17,29,30,39,40,41,31,35,32,34,33,36,37,38,42/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(32,33)(40,41)/F:m/E:m/CRV:42.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s2d3;d10s11;s4d5;s6d7;s8d9;s12;;;;s19;s18;;;;s23;s24;s16s18;s17s22s27;s1s19s20;s21s22;t1;d16;s10s13s32;s14s23s24;s17s29;d17;;;s15;s30;s30;s25s26d37d38;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s35;/rC:4.4281,-10.0097,0;0,-3.0104,0;1.735,-3.0104,0;.188,-7.7719,0;-1.2156,-6.752,0;0,-2.0052,0;1.735,-2.0052,0;-.403,-8.5851,0;-1.8065,-7.5651,0;.058,-5.0976,0;.8675,-3.5079,0;.8675,-4.5079,0;-.2214,-6.8595,0;.8675,-1.4975,0;-1.4032,-8.4858,0;1.6757,-5.0967,0;3.1172,-7.2558,0;4.1237,-3.933,0;2.9699,-10.4858,0;2.4992,-9.6035,0;5.0567,-4.307,0;4.4111,-5.9174,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.3391,-4.5531,0;3.4781,-5.5434,0;3.5006,-9.636,0;5.2051,-5.3011,0;5.3557,-10.3834,0;1.3711,-6.0496,0;.3665,-6.0505,0;.8675,-.4975,0;3.8615,-7.9236,0;2.1667,-7.5664,0;.2232,2.2777,0;1.5118,2.2777,0;-1.991,-9.2948,0;6.1547,-4.9877,0;5.6753,-6.1838,0;.8675,1.5129,0;-.4326,-3.261,0;2.1677,-3.261,0;.6853,-7.8235,0;-1.4183,-6.2949,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.1983,-9.0413,0;-2.3036,-7.5114,0;-.4175,-4.9432,0;3.7506,-3.6001,0;4.3871,-3.508,0;2.5762,-10.794,0;3.3417,-10.8201,0;2.4286,-9.1085,0;2.024,-9.7588,0;5.1584,-3.8175,0;5.5565,-4.3212,0;4.7822,-6.2525,0;4.1464,-6.3416,0;-.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;3.1028,-4.1124,0;2.9784,-5.5263,0;4.3367,-7.7683,0;
Duplicates	CHEMBL5192725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192725.sdf