CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194813_s0_p0 (2537450)

Formula C₃₀H₂₇F₃N₄O₄S

MW 596.63

InChIKey KZSKHMZHSGYZRP-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 -187.64044

PM7_Total_Energy_ev -7548.14827

PM7_Electronic_Energy_ev -67891.74128

PM7_Dipole_Debye 9.34382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 565.85

PM7_COSMO_Volue_cubic_ang 672.39

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 3.2992717528373268

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

SMILES c1ccc(cc1)CS(=O)(=O)N(c2ccc(cc2OCc3ccc(cc3)C(F)(F)F)NC(=O)c4cccc(c4)C(=N)N)C

Canonical_SMILES O=C(c1cccc(c1)C(=N)N)Nc1ccc(c(c1)OCc1ccc(cc1)C(F)(F)F)N(S(=O)(=O)Cc1ccccc1)C

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

AuxInfo 1/1/N:27,1,2,3,4,7,8,5,6,9,10,11,12,13,14,15,16,28,29,19,20,17,18,21,22,23,24,25,26,30,39,40,41,31,32,33,34,35,36,37,38,42/E:(3,4)(6,7)(10,11)(12,13)(31,32,33)(34,35)(39,40)/F:m/E:(3,4)(6,7)(10,11)(12,13)(31,32,33)(39,40)/CRV:42.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;d9;s10;;d13;;;s5d15;d6s15;s9d10;d7s8;s11d12;s13d16;s14;s16d23;s17;s18;;s19;s20;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;6.7428,9.8701,0;5.8686,8.3713,0;-.8675,1.5027,0;.8675,1.5027,0;1.5229,9.888,0;-.2121,9.8931,0;1.5259,10.8932,0;-.2091,10.8983,0;3.2507,5.8802,0;2.3846,5.3802,0;5.0077,9.8777,0;2.3875,7.3854,0;5.8804,10.3764,0;4.9974,8.8726,0;.6539,9.3931,0;0,2.0104,0;.6599,11.4035,0;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;.6628,12.4035,0;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;1.6628,12.4005,0;-.3372,12.4064,0;.6658,13.4035,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1736,8.6188,0;7.1769,10.1182,0;5.8679,7.8713,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9548,9.6361,0;-.6455,9.6438,0;1.9603,11.1407,0;-.6421,11.1483,0;3.6829,5.6289,0;2.3838,4.8802,0;4.5765,10.1308,0;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 CHEMBL5194813_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194813_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194813_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194813_s0_p0.sdf

Formula	C₃₀H₂₇F₃N₄O₄S
MW	596.63
InChIKey	KZSKHMZHSGYZRP-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	-187.64044
PM7_Total_Energy_ev	-7548.14827
PM7_Electronic_Energy_ev	-67891.74128
PM7_Dipole_Debye	9.34382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	565.85
PM7_COSMO_Volue_cubic_ang	672.39
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	3.2992717528373268
OPENEYE_Name	~{N}-[4-[benzylsulfonyl(methyl)amino]-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-carbamimidoyl-benzamide
SMILES	c1ccc(cc1)CS(=O)(=O)N(c2ccc(cc2OCc3ccc(cc3)C(F)(F)F)NC(=O)c4cccc(c4)C(=N)N)C
Canonical_SMILES	O=C(c1cccc(c1)C(=N)N)Nc1ccc(c(c1)OCc1ccc(cc1)C(F)(F)F)N(S(=O)(=O)Cc1ccccc1)C
InChI	1/C30H27F3N4O4S/c1-37(42(39,40)19-21-6-3-2-4-7-21)26-15-14-25(36-29(38)23-9-5-8-22(16-23)28(34)35)17-27(26)41-18-20-10-12-24(13-11-20)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)19-21-6-3-2-4-7-21)26-15-14-25(36-29(38)23-9-5-8-22(16-23)28(34)35)17-27(26)41-18-20-10-12-24(13-11-20)30(31,32)33/h2-17H,18-19H2,1H3,(H3,34,35)(H,36,38)
AuxInfo	1/1/N:27,1,2,3,4,7,8,5,6,9,10,11,12,13,14,15,16,28,29,19,20,17,18,21,22,23,24,25,26,30,39,40,41,31,32,33,34,35,36,37,38,42/E:(3,4)(6,7)(10,11)(12,13)(31,32,33)(34,35)(39,40)/F:m/E:(3,4)(6,7)(10,11)(12,13)(31,32,33)(39,40)/CRV:42.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;d9;s10;;d13;;;s5d15;d6s15;s9d10;d7s8;s11d12;s13d16;s14;s16d23;s17;s18;;s19;s20;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;6.7428,9.8701,0;5.8686,8.3713,0;-.8675,1.5027,0;.8675,1.5027,0;1.5229,9.888,0;-.2121,9.8931,0;1.5259,10.8932,0;-.2091,10.8983,0;3.2507,5.8802,0;2.3846,5.3802,0;5.0077,9.8777,0;2.3875,7.3854,0;5.8804,10.3764,0;4.9974,8.8726,0;.6539,9.3931,0;0,2.0104,0;.6599,11.4035,0;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;.6628,12.4035,0;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;1.6628,12.4005,0;-.3372,12.4064,0;.6658,13.4035,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1736,8.6188,0;7.1769,10.1182,0;5.8679,7.8713,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9548,9.6361,0;-.6455,9.6438,0;1.9603,11.1407,0;-.6421,11.1483,0;3.6829,5.6289,0;2.3838,4.8802,0;4.5765,10.1308,0;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	CHEMBL5194813_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194813_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194813_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194813_s0_p0.sdf