CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199992 (2542989)

Formula C₃₂H₃₀FN₃O₄S

MW 571.67

InChIKey SDGHGJWNHFEINE-QQYWGXKINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.71

logP 7.0313

PSA 113.61

MR 156.266

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.82698

PM7_Total_Energy_ev -6716.43443

PM7_Electronic_Energy_ev -65650.76258

PM7_Dipole_Debye 4.4011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 542.92

PM7_COSMO_Volue_cubic_ang 683.56

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -5.238

PM7_Electronigativity_ev 5.238

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 3.0703495971351837

OPENEYE_Name ~{N}-[[2-[[(~{E},1~{S})-3-benzylsulfonyl-3-fluoro-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]pyridine-4-carboxamide

SMILES c1ccc(cc1)CCC(C=C(F)S(=O)(=O)Cc2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccncc4

Canonical_SMILES O=C(c1ccncc1)NCc1ccccc1C(=O)N[C@H](/C=C(/S(=O)(=O)Cc1ccccc1)F)CCc1ccccc1

InChI 1/C32H30FN3O4S/c33-30(41(39,40)23-25-11-5-2-6-12-25)21-28(16-15-24-9-3-1-4-10-24)36-32(38)29-14-8-7-13-27(29)22-35-31(37)26-17-19-34-20-18-26/h1-14,17-21,28H,15-16,22-23H2,(H,35,37)(H,36,38)/f/h35-36H

InChI_3D 1S/C32H30FN3O4S/c33-30(41(39,40)23-25-11-5-2-6-12-25)21-28(16-15-24-9-3-1-4-10-24)36-32(38)29-14-8-7-13-27(29)22-35-31(37)26-17-19-34-20-18-26/h1-14,17-21,28H,15-16,22-23H2,(H,35,37)(H,36,38)/b30-21+/t28-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,7,8,3,10,11,12,13,14,9,28,31,15,16,17,18,24,29,30,21,22,20,23,32,19,27,26,25,40,33,34,35,37,36,38,39,41/E:(3,4)(5,6)(9,10)(11,12)(17,18)(19,20)(39,40)/F:m/E:m/CRV:41.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;d15;s16;d9;s15d16;d10s11;d12s13;d14s19;;s19;s20;w24;s21;s23;s22;s28;s24s31;s17d18;s26s29;s25s32;d25;d26;;;s27;s27s30d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;/rC:9.3553,-4.2301,0;-2.1629,-5.1301,0;4.3391,-.2448,0;8.8603,-5.099,0;8.8552,-3.364,0;-1.6629,-5.9961,0;-1.668,-4.2611,0;3.4745,.2577,0;4.342,-1.2448,0;7.8552,-5.102,0;7.85,-3.367,0;-.6577,-5.9932,0;-.6628,-4.2582,0;2.604,-.2449,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4715,-1.7474,0;;7.3449,-4.236,0;-.1525,-5.1242,0;2.5981,-1.25,0;3.3449,-4.2478,0;3.4745,-2.7474,0;0,-1.75,0;2.8475,-5.1153,0;6.3449,-4.239,0;1.7321,-1.75,0;.8475,-5.1212,0;5.3449,-4.2419,0;4.3449,-4.2449,0;0,2.0104,0;.866,-2.25,0;4.342,-3.2449,0;2.6099,-3.25,0;-.866,-2.25,0;1.8445,-4.1183,0;1.8504,-6.1183,0;3.35,-5.9799,0;1.8475,-5.1183,0;9.8553,-4.2286,0;-2.6629,-5.1316,0;4.7721,.0052,0;9.1123,-5.5309,0;9.1046,-2.9307,0;-1.9122,-6.4295,0;-1.9199,-3.8292,0;3.4753,.7577,0;4.7754,-1.4942,0;7.6077,-5.5365,0;7.6,-2.934,0;-.4077,-6.4262,0;-.4153,-3.8237,0;2.1717,.0064,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0936,-3.8155,0;6.3464,-4.739,0;6.3434,-3.739,0;1.4821,-1.317,0;1.9821,-2.183,0;.849,-5.6212,0;.846,-4.6212,0;5.3464,-4.7419,0;5.3434,-3.7419,0;4.3464,-4.7449,0;.866,-2.75,0;4.7742,-2.9936,0;

Duplicates CHEMBL5199992

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199992.sdf

Formula	C₃₂H₃₀FN₃O₄S
MW	571.67
InChIKey	SDGHGJWNHFEINE-QQYWGXKINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.71
logP	7.0313
PSA	113.61
MR	156.266
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.82698
PM7_Total_Energy_ev	-6716.43443
PM7_Electronic_Energy_ev	-65650.76258
PM7_Dipole_Debye	4.4011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	542.92
PM7_COSMO_Volue_cubic_ang	683.56
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-5.238
PM7_Electronigativity_ev	5.238
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	3.0703495971351837
OPENEYE_Name	~{N}-[[2-[[(~{E},1~{S})-3-benzylsulfonyl-3-fluoro-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]pyridine-4-carboxamide
SMILES	c1ccc(cc1)CCC(C=C(F)S(=O)(=O)Cc2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccncc4
Canonical_SMILES	O=C(c1ccncc1)NCc1ccccc1C(=O)N[C@H](/C=C(/S(=O)(=O)Cc1ccccc1)F)CCc1ccccc1
InChI	1/C32H30FN3O4S/c33-30(41(39,40)23-25-11-5-2-6-12-25)21-28(16-15-24-9-3-1-4-10-24)36-32(38)29-14-8-7-13-27(29)22-35-31(37)26-17-19-34-20-18-26/h1-14,17-21,28H,15-16,22-23H2,(H,35,37)(H,36,38)/f/h35-36H
InChI_3D	1S/C32H30FN3O4S/c33-30(41(39,40)23-25-11-5-2-6-12-25)21-28(16-15-24-9-3-1-4-10-24)36-32(38)29-14-8-7-13-27(29)22-35-31(37)26-17-19-34-20-18-26/h1-14,17-21,28H,15-16,22-23H2,(H,35,37)(H,36,38)/b30-21+/t28-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,7,8,3,10,11,12,13,14,9,28,31,15,16,17,18,24,29,30,21,22,20,23,32,19,27,26,25,40,33,34,35,37,36,38,39,41/E:(3,4)(5,6)(9,10)(11,12)(17,18)(19,20)(39,40)/F:m/E:m/CRV:41.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;d15;s16;d9;s15d16;d10s11;d12s13;d14s19;;s19;s20;w24;s21;s23;s22;s28;s24s31;s17d18;s26s29;s25s32;d25;d26;;;s27;s27s30d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;/rC:9.3553,-4.2301,0;-2.1629,-5.1301,0;4.3391,-.2448,0;8.8603,-5.099,0;8.8552,-3.364,0;-1.6629,-5.9961,0;-1.668,-4.2611,0;3.4745,.2577,0;4.342,-1.2448,0;7.8552,-5.102,0;7.85,-3.367,0;-.6577,-5.9932,0;-.6628,-4.2582,0;2.604,-.2449,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4715,-1.7474,0;;7.3449,-4.236,0;-.1525,-5.1242,0;2.5981,-1.25,0;3.3449,-4.2478,0;3.4745,-2.7474,0;0,-1.75,0;2.8475,-5.1153,0;6.3449,-4.239,0;1.7321,-1.75,0;.8475,-5.1212,0;5.3449,-4.2419,0;4.3449,-4.2449,0;0,2.0104,0;.866,-2.25,0;4.342,-3.2449,0;2.6099,-3.25,0;-.866,-2.25,0;1.8445,-4.1183,0;1.8504,-6.1183,0;3.35,-5.9799,0;1.8475,-5.1183,0;9.8553,-4.2286,0;-2.6629,-5.1316,0;4.7721,.0052,0;9.1123,-5.5309,0;9.1046,-2.9307,0;-1.9122,-6.4295,0;-1.9199,-3.8292,0;3.4753,.7577,0;4.7754,-1.4942,0;7.6077,-5.5365,0;7.6,-2.934,0;-.4077,-6.4262,0;-.4153,-3.8237,0;2.1717,.0064,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0936,-3.8155,0;6.3464,-4.739,0;6.3434,-3.739,0;1.4821,-1.317,0;1.9821,-2.183,0;.849,-5.6212,0;.846,-4.6212,0;5.3464,-4.7419,0;5.3434,-3.7419,0;4.3464,-4.7449,0;.866,-2.75,0;4.7742,-2.9936,0;
Duplicates	CHEMBL5199992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199992.sdf