CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194684_s0_p0 (2537316)

Formula C₃₀H₂₇F₃N₄O₄S

MW 596.63

InChIKey VIWVSUIDLLGWFU-WBOSWYQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.94

logP 7.7408

PSA 133.96

MR 155.559

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.64269

PM7_Total_Energy_ev -7548.35107

PM7_Electronic_Energy_ev -68761.55846

PM7_Dipole_Debye 4.95033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 559.11

PM7_COSMO_Volue_cubic_ang 675.9

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 3.165621359223301

OPENEYE_Name ~{N}-[4-[benzylsulfonyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-carbamimidoyl-benzamide

SMILES c1ccc(cc1)CS(=O)(=O)N(c2ccc(cc2OCc3cccc(c3)C(F)(F)F)NC(=O)c4cccc(c4)C(=N)N)C

Canonical_SMILES O=C(c1cccc(c1)C(=N)N)Nc1ccc(c(c1)OCc1cccc(c1)C(F)(F)F)N(S(=O)(=O)Cc1ccccc1)C

InChI 1/C30H27F3N4O4S/c1-37(42(39,40)19-20-7-3-2-4-8-20)26-14-13-25(36-29(38)23-11-6-10-22(16-23)28(34)35)17-27(26)41-18-21-9-5-12-24(15-21)30(31,32)33/h2-17H,18-19H2,1H3,(H3,34,35)(H,36,38)/f/h34,36H,35H2

InChI_3D 1S/C30H27F3N4O4S/c1-37(42(39,40)19-20-7-3-2-4-8-20)26-14-13-25(36-29(38)23-11-6-10-22(16-23)28(34)35)17-27(26)41-18-21-9-5-12-24(15-21)30(31,32)33/h2-17H,18-19H2,1H3,(H3,34,35)(H,36,38)

AuxInfo 1/1/N:27,1,2,3,5,4,8,9,10,6,7,11,12,13,15,14,16,28,29,19,20,17,18,21,22,23,24,25,26,30,39,40,41,31,32,33,34,35,36,37,38,42/E:(3,4)(7,8)(31,32,33)(34,35)(39,40)/F:m/E:(3,4)(7,8)(31,32,33)(39,40)/CRV:42.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2;d3;d5;s5;;d12;;;;s6d14;d7s14;d8s9;s10d15;d11s15;s12d16;s13;s16d23;s17;s18;;s20;s19;s21;w25;s25;s22s26;s23s27;d26;;;s24s28;s30;s30;s30;s29s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s29;s29;s31;s32;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7413,8.8701,0;-.2113,10.8969,0;6.7428,9.8701,0;5.8686,8.3713,0;-.8675,1.5027,0;.8675,1.5027,0;-.2099,9.8969,0;.66,11.3982,0;3.2507,5.8802,0;2.3846,5.3802,0;5.0077,9.8777,0;1.5252,9.8944,0;2.3875,7.3854,0;5.8804,10.3764,0;4.9974,8.8726,0;0,2.0104,0;.6539,9.3931,0;1.5327,10.8995,0;3.2565,6.8802,0;1.5155,5.8854,0;1.5126,6.8905,0;5.8863,11.3764,0;4.1291,8.3764,0;-.866,5.5104,0;.651,8.3931,0;0,3.0104,0;2.3994,11.3982,0;5.0232,11.8815,0;6.7552,11.8713,0;4.1247,7.3764,0;0,5.0104,0;3.2653,8.8802,0;1,4.0104,0;-1,4.0104,0;.648,7.3931,0;1.9007,12.265,0;2.8981,10.5314,0;3.2662,11.8969,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1736,8.6188,0;-.6443,11.147,0;7.1769,10.1182,0;5.8679,7.8713,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6433,9.6476,0;.6592,11.8982,0;3.6829,5.6289,0;2.3838,4.8802,0;4.5765,10.1308,0;1.9571,9.6425,0;2.3904,7.8854,0;-.616,5.9434,0;-1.299,5.7604,0;-1.116,5.0774,0;.151,8.3946,0;1.151,8.3916,0;.5,3.0104,0;-.5,3.0104,0;5.0261,12.3815,0;7.1868,11.6188,0;6.7582,12.3713,0;4.5566,7.1245,0;

Duplicates CHEMBL5194684_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194684_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194684_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194684_s0_p0.sdf

Formula	C₃₀H₂₇F₃N₄O₄S
MW	596.63
InChIKey	VIWVSUIDLLGWFU-WBOSWYQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.94
logP	7.7408
PSA	133.96
MR	155.559
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.64269
PM7_Total_Energy_ev	-7548.35107
PM7_Electronic_Energy_ev	-68761.55846
PM7_Dipole_Debye	4.95033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	559.11
PM7_COSMO_Volue_cubic_ang	675.9
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	3.165621359223301
OPENEYE_Name	~{N}-[4-[benzylsulfonyl(methyl)amino]-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-carbamimidoyl-benzamide
SMILES	c1ccc(cc1)CS(=O)(=O)N(c2ccc(cc2OCc3cccc(c3)C(F)(F)F)NC(=O)c4cccc(c4)C(=N)N)C
Canonical_SMILES	O=C(c1cccc(c1)C(=N)N)Nc1ccc(c(c1)OCc1cccc(c1)C(F)(F)F)N(S(=O)(=O)Cc1ccccc1)C
InChI	1/C30H27F3N4O4S/c1-37(42(39,40)19-20-7-3-2-4-8-20)26-14-13-25(36-29(38)23-11-6-10-22(16-23)28(34)35)17-27(26)41-18-21-9-5-12-24(15-21)30(31,32)33/h2-17H,18-19H2,1H3,(H3,34,35)(H,36,38)/f/h34,36H,35H2
InChI_3D	1S/C30H27F3N4O4S/c1-37(42(39,40)19-20-7-3-2-4-8-20)26-14-13-25(36-29(38)23-11-6-10-22(16-23)28(34)35)17-27(26)41-18-21-9-5-12-24(15-21)30(31,32)33/h2-17H,18-19H2,1H3,(H3,34,35)(H,36,38)
AuxInfo	1/1/N:27,1,2,3,5,4,8,9,10,6,7,11,12,13,15,14,16,28,29,19,20,17,18,21,22,23,24,25,26,30,39,40,41,31,32,33,34,35,36,37,38,42/E:(3,4)(7,8)(31,32,33)(34,35)(39,40)/F:m/E:(3,4)(7,8)(31,32,33)(39,40)/CRV:42.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2;d3;d5;s5;;d12;;;;s6d14;d7s14;d8s9;s10d15;d11s15;s12d16;s13;s16d23;s17;s18;;s20;s19;s21;w25;s25;s22s26;s23s27;d26;;;s24s28;s30;s30;s30;s29s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s29;s29;s31;s32;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7413,8.8701,0;-.2113,10.8969,0;6.7428,9.8701,0;5.8686,8.3713,0;-.8675,1.5027,0;.8675,1.5027,0;-.2099,9.8969,0;.66,11.3982,0;3.2507,5.8802,0;2.3846,5.3802,0;5.0077,9.8777,0;1.5252,9.8944,0;2.3875,7.3854,0;5.8804,10.3764,0;4.9974,8.8726,0;0,2.0104,0;.6539,9.3931,0;1.5327,10.8995,0;3.2565,6.8802,0;1.5155,5.8854,0;1.5126,6.8905,0;5.8863,11.3764,0;4.1291,8.3764,0;-.866,5.5104,0;.651,8.3931,0;0,3.0104,0;2.3994,11.3982,0;5.0232,11.8815,0;6.7552,11.8713,0;4.1247,7.3764,0;0,5.0104,0;3.2653,8.8802,0;1,4.0104,0;-1,4.0104,0;.648,7.3931,0;1.9007,12.265,0;2.8981,10.5314,0;3.2662,11.8969,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1736,8.6188,0;-.6443,11.147,0;7.1769,10.1182,0;5.8679,7.8713,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6433,9.6476,0;.6592,11.8982,0;3.6829,5.6289,0;2.3838,4.8802,0;4.5765,10.1308,0;1.9571,9.6425,0;2.3904,7.8854,0;-.616,5.9434,0;-1.299,5.7604,0;-1.116,5.0774,0;.151,8.3946,0;1.151,8.3916,0;.5,3.0104,0;-.5,3.0104,0;5.0261,12.3815,0;7.1868,11.6188,0;6.7582,12.3713,0;4.5566,7.1245,0;
Duplicates	CHEMBL5194684_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194684_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194684_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194684_s0_p0.sdf