CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15287 (12360)

Formula C₂₇H₂₁F₃N₂O₅S

MW 542.53

InChIKey CWEFDWIKLABKBX-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.06

logP 7.1853

PSA 105.18

MR 134.353

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.75402

PM7_Total_Energy_ev -7021.12147

PM7_Electronic_Energy_ev -62145.63222

PM7_Dipole_Debye 5.50566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.361

PM7_COSMO_Area_square_ang 462.79

PM7_COSMO_Volue_cubic_ang 596.07

PM7_Electron_Affinity_ev 1.361

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 3.553528857215902

OPENEYE_Name 4-[(4-cyclopropyl-3-isoquinolyl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid

SMILES c1ccc2c(c1)cnc(c2C3CC3)N(Cc4ccc(cc4)OC(F)(F)F)S(=O)(=O)c5ccc(cc5)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)S(=O)(=O)N(c1ncc2c(c1C1CC1)cccc2)Cc1ccc(cc1)OC(F)(F)F

InChI 1/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)/f/h33H

InChI_3D 1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)

AuxInfo 1/1/N:1,2,3,4,7,8,23,24,5,6,9,10,11,12,13,26,18,25,16,14,19,20,15,17,21,22,27,35,36,37,28,29,30,33,31,32,34,38/E:(5,6)(7,8)(9,10)(11,12)(13,14)(28,29,30)(33,34)(35,36)/F:1,2,3,4,7,8,23,24,5,6,9,10,11,12,13,26,18,25,16,14,19,20,15,17,21,22,27,35,36,37,28,29,33,30,31,32,34,38/E:(5,6)(7,8)(9,10)(11,12)(13,14)(28,29,30)(35,36)/CRV:38.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d7;s8;d5;s6;;d3s13;d4s14;s5d6;s15;s7d8;s9d10;s11d12;d17;s16;;s23;s17s23s24;s18;;d13s21;s21s26;d22;;;s22;s19s27;s27;s27;s27;s20s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s26;s26;s33;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;7.6137,1.6023,0;8.4727,.0949,0;4.1054,-4.1334,0;5.8404,-4.1431,0;4.0998,-5.1386,0;5.8347,-5.1483,0;6.7403,1.1045,0;7.5994,-.4029,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;8.4754,1.0949,0;2.6039,-.5053,0;4.9757,-3.6407,0;4.9644,-5.6511,0;6.7287,.0995,0;3.4805,-.0073,0;9.3442,1.59,0;1.6066,-2.4245,0;2.2449,-3.1943,0;2.5941,-2.2553,0;4.9855,-1.8908,0;4.0857,-7.8962,0;3.4848,1.0014,0;4.9911,-.8908,0;9.3498,2.59,0;5.3648,.4732,0;6.3551,-1.2645,0;10.2074,1.0852,0;4.9546,-7.4011,0;3.5906,-7.0274,0;4.5809,-8.765,0;3.2169,-8.3914,0;5.8599,-.3957,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;7.6172,2.1022,0;8.9047,-.1569,0;3.6742,-3.8803,0;6.2744,-3.8949,0;3.6646,-5.3848,0;6.2671,-5.3994,0;6.3095,1.3582,0;7.598,-.9029,0;2.614,2.0125,0;1.1722,-2.672,0;1.4381,-1.9537,0;2.6762,-3.4472,0;1.9211,-3.5753,0;3.086,-2.3452,0;5.4855,-1.8936,0;4.4855,-1.888,0;10.6419,1.3327,0;

Duplicates DB15287

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15287.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15287.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15287.sdf

Formula	C₂₇H₂₁F₃N₂O₅S
MW	542.53
InChIKey	CWEFDWIKLABKBX-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.06
logP	7.1853
PSA	105.18
MR	134.353
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.75402
PM7_Total_Energy_ev	-7021.12147
PM7_Electronic_Energy_ev	-62145.63222
PM7_Dipole_Debye	5.50566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.361
PM7_COSMO_Area_square_ang	462.79
PM7_COSMO_Volue_cubic_ang	596.07
PM7_Electron_Affinity_ev	1.361
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	3.553528857215902
OPENEYE_Name	4-[(4-cyclopropyl-3-isoquinolyl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
SMILES	c1ccc2c(c1)cnc(c2C3CC3)N(Cc4ccc(cc4)OC(F)(F)F)S(=O)(=O)c5ccc(cc5)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)S(=O)(=O)N(c1ncc2c(c1C1CC1)cccc2)Cc1ccc(cc1)OC(F)(F)F
InChI	1/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)/f/h33H
InChI_3D	1S/C27H21F3N2O5S/c28-27(29,30)37-21-11-5-17(6-12-21)16-32(38(35,36)22-13-9-19(10-14-22)26(33)34)25-24(18-7-8-18)23-4-2-1-3-20(23)15-31-25/h1-6,9-15,18H,7-8,16H2,(H,33,34)
AuxInfo	1/1/N:1,2,3,4,7,8,23,24,5,6,9,10,11,12,13,26,18,25,16,14,19,20,15,17,21,22,27,35,36,37,28,29,30,33,31,32,34,38/E:(5,6)(7,8)(9,10)(11,12)(13,14)(28,29,30)(33,34)(35,36)/F:1,2,3,4,7,8,23,24,5,6,9,10,11,12,13,26,18,25,16,14,19,20,15,17,21,22,27,35,36,37,28,29,33,30,31,32,34,38/E:(5,6)(7,8)(9,10)(11,12)(13,14)(28,29,30)(35,36)/CRV:38.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d7;s8;d5;s6;;d3s13;d4s14;s5d6;s15;s7d8;s9d10;s11d12;d17;s16;;s23;s17s23s24;s18;;d13s21;s21s26;d22;;;s22;s19s27;s27;s27;s27;s20s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s26;s26;s33;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;7.6137,1.6023,0;8.4727,.0949,0;4.1054,-4.1334,0;5.8404,-4.1431,0;4.0998,-5.1386,0;5.8347,-5.1483,0;6.7403,1.1045,0;7.5994,-.4029,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;8.4754,1.0949,0;2.6039,-.5053,0;4.9757,-3.6407,0;4.9644,-5.6511,0;6.7287,.0995,0;3.4805,-.0073,0;9.3442,1.59,0;1.6066,-2.4245,0;2.2449,-3.1943,0;2.5941,-2.2553,0;4.9855,-1.8908,0;4.0857,-7.8962,0;3.4848,1.0014,0;4.9911,-.8908,0;9.3498,2.59,0;5.3648,.4732,0;6.3551,-1.2645,0;10.2074,1.0852,0;4.9546,-7.4011,0;3.5906,-7.0274,0;4.5809,-8.765,0;3.2169,-8.3914,0;5.8599,-.3957,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;7.6172,2.1022,0;8.9047,-.1569,0;3.6742,-3.8803,0;6.2744,-3.8949,0;3.6646,-5.3848,0;6.2671,-5.3994,0;6.3095,1.3582,0;7.598,-.9029,0;2.614,2.0125,0;1.1722,-2.672,0;1.4381,-1.9537,0;2.6762,-3.4472,0;1.9211,-3.5753,0;3.086,-2.3452,0;5.4855,-1.8936,0;4.4855,-1.888,0;10.6419,1.3327,0;
Duplicates	DB15287
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15287.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15287.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15287.sdf