CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14929 (12120)

Formula C₂₄H₁₇BrCl₂FN₃O₅S

MW 629.29

InChIKey ULTDEARCBRNRGR-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.36

logP 7.49978

PSA 133.74

MR 139.86

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.10806

PM7_Total_Energy_ev -6610.5191

PM7_Electronic_Energy_ev -61115.81099

PM7_Dipole_Debye 7.23571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 453.58

PM7_COSMO_Volue_cubic_ang 621.83

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -5.4445

PM7_Electronigativity_ev 5.4445

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 3.572686543328914

OPENEYE_Name ~{N}-[4-[[2-[4-bromo-3-(3-chloro-5-cyano-phenoxy)-2-fluoro-phenyl]acetyl]amino]-3-chloro-phenyl]sulfonylpropanamide

SMILES C(#N)c1cc(cc(c1)Cl)Oc2c(c(ccc2Br)CC(=O)Nc3ccc(cc3Cl)S(=O)(=O)NC(=O)CC)F

Canonical_SMILES CCC(=O)NS(=O)(=O)c1ccc(c(c1)Cl)NC(=O)Cc1ccc(c(c1F)Oc1cc(Cl)cc(c1)C#N)Br

InChI 1/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)/f/h30-31H

InChI_3D 1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)

AuxInfo 1/1/N:22,24,2,4,5,3,7,6,23,8,9,1,10,11,17,13,16,19,18,12,21,20,15,14,37,35,36,33,25,26,27,29,28,30,31,32,34/E:(34,35)/F:m/E:m/CRV:37.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSClClBrHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;;;;s1d6s7;s2;s3;s6d8;;d11s14;s4d9;d7s8;s9d12;s5d14;;;;s11s20;s21s22;t1;s12s20;s21;d20;d21;;;s13s14;s15;s16s27d30d31;s17;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:5.849,1.618,0;-.8675,.4975,0;-2.3786,-1.3698,0;-3.2446,-.8697,0;-.8675,1.5027,0;4.1162,1.6169,0;4.9814,.1129,0;3.2464,.1155,0;-4.1166,-2.3699,0;4.983,1.1181,0;;-2.3816,-2.375,0;3.248,1.1207,0;.8675,1.5027,0;.8675,.4975,0;-4.1136,-1.3647,0;4.1132,-.3935,0;-3.2506,-2.8801,0;0,2.0104,0;0,-2.75,0;-6.7094,-.8533,0;-8.4371,.1544,0;0,-1.75,0;-7.5733,-.3494,0;6.7151,2.118,0;-.866,-3.25,0;-5.8412,-.3571,0;.866,-3.25,0;-6.7138,-1.8532,0;-5.4812,-1.7247,0;-4.4736,.0029,0;1.735,2.0001,0;1.7328,-.0038,0;-4.9774,-.8609,0;4.1117,-1.3935,0;-3.2535,-3.8801,0;0,3.0104,0;-1.3001,.2469,0;-1.9452,-1.1205,0;-3.2432,-.3697,0;-1.3012,1.7514,0;4.1169,2.1169,0;5.4148,-.1365,0;2.8123,-.1326,0;-4.551,-2.6173,0;-8.689,-.2776,0;-8.1852,.5863,0;-8.869,.4063,0;-.5,-1.75,0;.5,-1.75,0;-7.8252,-.7814,0;-7.3214,.0825,0;-.866,-3.75,0;-5.839,.1429,0;

Duplicates DB14929

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14929.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14929.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14929.sdf

Formula	C₂₄H₁₇BrCl₂FN₃O₅S
MW	629.29
InChIKey	ULTDEARCBRNRGR-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.36
logP	7.49978
PSA	133.74
MR	139.86
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.10806
PM7_Total_Energy_ev	-6610.5191
PM7_Electronic_Energy_ev	-61115.81099
PM7_Dipole_Debye	7.23571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	453.58
PM7_COSMO_Volue_cubic_ang	621.83
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-5.4445
PM7_Electronigativity_ev	5.4445
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	3.572686543328914
OPENEYE_Name	~{N}-[4-[[2-[4-bromo-3-(3-chloro-5-cyano-phenoxy)-2-fluoro-phenyl]acetyl]amino]-3-chloro-phenyl]sulfonylpropanamide
SMILES	C(#N)c1cc(cc(c1)Cl)Oc2c(c(ccc2Br)CC(=O)Nc3ccc(cc3Cl)S(=O)(=O)NC(=O)CC)F
Canonical_SMILES	CCC(=O)NS(=O)(=O)c1ccc(c(c1)Cl)NC(=O)Cc1ccc(c(c1F)Oc1cc(Cl)cc(c1)C#N)Br
InChI	1/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)/f/h30-31H
InChI_3D	1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)
AuxInfo	1/1/N:22,24,2,4,5,3,7,6,23,8,9,1,10,11,17,13,16,19,18,12,21,20,15,14,37,35,36,33,25,26,27,29,28,30,31,32,34/E:(34,35)/F:m/E:m/CRV:37.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSClClBrHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;;;;s1d6s7;s2;s3;s6d8;;d11s14;s4d9;d7s8;s9d12;s5d14;;;;s11s20;s21s22;t1;s12s20;s21;d20;d21;;;s13s14;s15;s16s27d30d31;s17;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s22;s23;s23;s24;s24;s26;s27;/rC:5.849,1.618,0;-.8675,.4975,0;-2.3786,-1.3698,0;-3.2446,-.8697,0;-.8675,1.5027,0;4.1162,1.6169,0;4.9814,.1129,0;3.2464,.1155,0;-4.1166,-2.3699,0;4.983,1.1181,0;;-2.3816,-2.375,0;3.248,1.1207,0;.8675,1.5027,0;.8675,.4975,0;-4.1136,-1.3647,0;4.1132,-.3935,0;-3.2506,-2.8801,0;0,2.0104,0;0,-2.75,0;-6.7094,-.8533,0;-8.4371,.1544,0;0,-1.75,0;-7.5733,-.3494,0;6.7151,2.118,0;-.866,-3.25,0;-5.8412,-.3571,0;.866,-3.25,0;-6.7138,-1.8532,0;-5.4812,-1.7247,0;-4.4736,.0029,0;1.735,2.0001,0;1.7328,-.0038,0;-4.9774,-.8609,0;4.1117,-1.3935,0;-3.2535,-3.8801,0;0,3.0104,0;-1.3001,.2469,0;-1.9452,-1.1205,0;-3.2432,-.3697,0;-1.3012,1.7514,0;4.1169,2.1169,0;5.4148,-.1365,0;2.8123,-.1326,0;-4.551,-2.6173,0;-8.689,-.2776,0;-8.1852,.5863,0;-8.869,.4063,0;-.5,-1.75,0;.5,-1.75,0;-7.8252,-.7814,0;-7.3214,.0825,0;-.866,-3.75,0;-5.839,.1429,0;
Duplicates	DB14929
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14929.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14929.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14929.sdf