CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187327 (2529230)

Formula C₃₀H₃₁FN₄O₃S₂

MW 578.72

InChIKey ABDCVAAWZNLXJK-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 6.83388

PSA 139.78

MR 158.147

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.61191

PM7_Total_Energy_ev -6551.62212

PM7_Electronic_Energy_ev -64629.01584

PM7_Dipole_Debye 7.2603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.558

PM7_COSMO_Area_square_ang 532.69

PM7_COSMO_Volue_cubic_ang 670.23

PM7_Electron_Affinity_ev 1.558

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -5.2075

PM7_Electronigativity_ev 5.2075

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 3.7153111727633923

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

SMILES C(#N)C1(CC1)NC(=O)C2CCCCC2c3c(sc(n3)c4ccc(cc4)F)c5ccc(cc5)N6CCS(=O)(=O)CC6

Canonical_SMILES N#CC1(CC1)NC(=O)[C@@H]1CCCC[C@H]1c1nc(sc1c1ccc(cc1)N1CCS(=O)(=O)CC1)c1ccc(cc1)F

InChI 1/C30H31FN4O3S2/c31-22-9-5-21(6-10-22)29-33-26(24-3-1-2-4-25(24)28(36)34-30(19-32)13-14-30)27(39-29)20-7-11-23(12-8-20)35-15-17-40(37,38)18-16-35/h5-12,24-25H,1-4,13-18H2,(H,34,36)/f/h34H

InChI_3D 1S/C30H31FN4O3S2/c31-22-9-5-21(6-10-22)29-33-26(24-3-1-2-4-25(24)28(36)34-30(19-32)13-14-30)27(39-29)20-7-11-23(12-8-20)35-15-17-40(37,38)18-16-35/h5-12,24-25H,1-4,13-18H2,(H,34,36)/t24-,25-/m1/s1

AuxInfo 1/1/N:18,19,20,21,4,5,2,3,8,9,6,7,22,23,24,25,26,27,1,10,11,13,12,28,29,15,14,17,16,30,38,31,32,34,33,35,36,37,39,40/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(37,38)/F:m/E:m/CRV:40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s10;d14;s11;;;s18;s18;s19;;s22;;;s24;s25;s15s20;s17s21s28;s1s22s23;t1;s15d16;s12s24s25;s17s30;d17;;;s13;s14s16;s26s27d36d37;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s34;/rC:-2.7227,-10.0056,0;0,-3.0104,0;1.735,-3.0104,0;2.9482,-6.7527,0;1.5428,-7.7701,0;0,-2.0052,0;1.735,-2.0052,0;3.5377,-7.567,0;2.1323,-8.5844,0;.8675,-3.5079,0;1.9538,-6.8584,0;.8675,-1.4975,0;3.1327,-8.4869,0;.8675,-4.5079,0;.0567,-5.0932,0;1.3674,-6.0484,0;-1.3956,-7.2595,0;-3.3236,-4.2984,0;-3.4712,-5.2874,0;-2.3953,-3.9263,0;-2.6826,-5.9108,0;-1.2673,-10.4903,0;-.7915,-9.6108,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.6067,-4.5496,0;-1.7464,-5.545,0;-1.793,-9.6374,0;-3.6525,-10.3738,0;.3658,-6.0457,0;.8675,-.4975,0;-2.1438,-7.9229,0;-.4469,-7.5757,0;.2232,2.2777,0;1.5118,2.2777,0;3.7191,-9.2969,0;1.6785,-5.0934,0;.8675,1.5129,0;-.4326,-3.261,0;2.1677,-3.261,0;3.1517,-6.296,0;1.0454,-7.8208,0;-.4337,-1.7565,0;2.1687,-1.7565,0;4.0349,-7.5141,0;1.9268,-9.0402,0;-3.4252,-3.8088,0;-3.8234,-4.3125,0;-3.9456,-5.1293,0;-3.7089,-5.7273,0;-2.0222,-3.5935,0;-2.6587,-3.5013,0;-3.0567,-6.2425,0;-2.4217,-6.3373,0;-.8754,-10.8009,0;-1.6411,-10.8225,0;-.7179,-9.1162,0;-.3171,-9.7689,0;-.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;-1.3704,-4.109,0;-1.2466,-5.5294,0;-2.6181,-7.7648,0;

Duplicates CHEMBL5187327

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187327.sdf

Formula	C₃₀H₃₁FN₄O₃S₂
MW	578.72
InChIKey	ABDCVAAWZNLXJK-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	6.83388
PSA	139.78
MR	158.147
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.61191
PM7_Total_Energy_ev	-6551.62212
PM7_Electronic_Energy_ev	-64629.01584
PM7_Dipole_Debye	7.2603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.558
PM7_COSMO_Area_square_ang	532.69
PM7_COSMO_Volue_cubic_ang	670.23
PM7_Electron_Affinity_ev	1.558
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-5.2075
PM7_Electronigativity_ev	5.2075
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	3.7153111727633923
OPENEYE_Name	(1~{R},2~{R})-~{N}-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)thiazol-4-yl]cyclohexanecarboxamide
SMILES	C(#N)C1(CC1)NC(=O)C2CCCCC2c3c(sc(n3)c4ccc(cc4)F)c5ccc(cc5)N6CCS(=O)(=O)CC6
Canonical_SMILES	N#CC1(CC1)NC(=O)[C@@H]1CCCC[C@H]1c1nc(sc1c1ccc(cc1)N1CCS(=O)(=O)CC1)c1ccc(cc1)F
InChI	1/C30H31FN4O3S2/c31-22-9-5-21(6-10-22)29-33-26(24-3-1-2-4-25(24)28(36)34-30(19-32)13-14-30)27(39-29)20-7-11-23(12-8-20)35-15-17-40(37,38)18-16-35/h5-12,24-25H,1-4,13-18H2,(H,34,36)/f/h34H
InChI_3D	1S/C30H31FN4O3S2/c31-22-9-5-21(6-10-22)29-33-26(24-3-1-2-4-25(24)28(36)34-30(19-32)13-14-30)27(39-29)20-7-11-23(12-8-20)35-15-17-40(37,38)18-16-35/h5-12,24-25H,1-4,13-18H2,(H,34,36)/t24-,25-/m1/s1
AuxInfo	1/1/N:18,19,20,21,4,5,2,3,8,9,6,7,22,23,24,25,26,27,1,10,11,13,12,28,29,15,14,17,16,30,38,31,32,34,33,35,36,37,39,40/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(37,38)/F:m/E:m/CRV:40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;s10;d14;s11;;;s18;s18;s19;;s22;;;s24;s25;s15s20;s17s21s28;s1s22s23;t1;s15d16;s12s24s25;s17s30;d17;;;s13;s14s16;s26s27d36d37;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s34;/rC:-2.7227,-10.0056,0;0,-3.0104,0;1.735,-3.0104,0;2.9482,-6.7527,0;1.5428,-7.7701,0;0,-2.0052,0;1.735,-2.0052,0;3.5377,-7.567,0;2.1323,-8.5844,0;.8675,-3.5079,0;1.9538,-6.8584,0;.8675,-1.4975,0;3.1327,-8.4869,0;.8675,-4.5079,0;.0567,-5.0932,0;1.3674,-6.0484,0;-1.3956,-7.2595,0;-3.3236,-4.2984,0;-3.4712,-5.2874,0;-2.3953,-3.9263,0;-2.6826,-5.9108,0;-1.2673,-10.4903,0;-.7915,-9.6108,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.6067,-4.5496,0;-1.7464,-5.545,0;-1.793,-9.6374,0;-3.6525,-10.3738,0;.3658,-6.0457,0;.8675,-.4975,0;-2.1438,-7.9229,0;-.4469,-7.5757,0;.2232,2.2777,0;1.5118,2.2777,0;3.7191,-9.2969,0;1.6785,-5.0934,0;.8675,1.5129,0;-.4326,-3.261,0;2.1677,-3.261,0;3.1517,-6.296,0;1.0454,-7.8208,0;-.4337,-1.7565,0;2.1687,-1.7565,0;4.0349,-7.5141,0;1.9268,-9.0402,0;-3.4252,-3.8088,0;-3.8234,-4.3125,0;-3.9456,-5.1293,0;-3.7089,-5.7273,0;-2.0222,-3.5935,0;-2.6587,-3.5013,0;-3.0567,-6.2425,0;-2.4217,-6.3373,0;-.8754,-10.8009,0;-1.6411,-10.8225,0;-.7179,-9.1162,0;-.3171,-9.7689,0;-.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;-1.3704,-4.109,0;-1.2466,-5.5294,0;-2.6181,-7.7648,0;
Duplicates	CHEMBL5187327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187327.sdf