CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102057_p0 (2223)

Formula C₂₈H₃₁F₃N₄O₆S

MW 608.64

InChIKey CLPQPSHMBDAYLR-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.67

logP 5.2998

PSA 120.03

MR 156.496

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.25825

PM7_Total_Energy_ev -7945.674

PM7_Electronic_Energy_ev -75692.28803

PM7_Dipole_Debye 8.02284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 539.93

PM7_COSMO_Volue_cubic_ang 684.51

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.9397713302188344

OPENEYE_Name 2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzenecarbohydroxamic acid

SMILES c1cc(ccc1c2cc(c(c(c2)CN3CCN(CC3)C)N(C)S(=O)(=O)c4ccc(cc4)OC)C(=O)NO)OC(F)(F)F

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(CN2CCN(CC2)C)cc(cc1C(=O)NO)c1ccc(cc1)OC(F)(F)F)C

InChI 1/C28H31F3N4O6S/c1-33-12-14-35(15-13-33)18-21-16-20(19-4-6-23(7-5-19)41-28(29,30)31)17-25(27(36)32-37)26(21)34(2)42(38,39)24-10-8-22(40-3)9-11-24/h4-11,16-17,37H,12-15,18H2,1-3H3,(H,32,36)/f/h32H

InChI_3D 1S/C28H31F3N4O6S/c1-33-12-14-35(15-13-33)18-21-16-20(19-4-6-23(7-5-19)41-28(29,30)31)17-25(27(36)32-37)26(21)34(2)42(38,39)24-10-8-22(40-3)9-11-24/h4-11,16-17,37H,12-15,18H2,1-3H3,(H,32,36)

AuxInfo 1/1/N:24,25,26,1,2,3,4,5,6,7,8,20,21,22,23,10,9,27,11,12,14,16,17,18,13,15,19,28,39,40,41,31,29,32,30,33,36,34,35,37,38,42/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(29,30,31)(38,39)/F:m/E:m/CRV:42.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s10s11;s9;d10;d13s14;s5d6;s3d4;s7d8;s13;;;s20;s21;;;;s14;;s20s21s24;s22s23s27;s19;s15s25;d19;;;s31;s16s26;s17s28;s28;s28;s28;s18s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s36;/rC:-1.7353,5.755,0;-.8722,7.2601,0;-2.6073,6.2551,0;-1.7442,7.7602,0;5.208,6.7806,0;6.0799,5.2806,0;4.3389,6.2754,0;5.2108,4.7754,0;.8585,6.2677,0;-.0046,4.7626,0;-.8722,6.2601,0;-.0047,5.7627,0;1.7305,5.7677,0;.8674,4.2626,0;1.7394,4.7626,0;6.074,6.2806,0;-2.6162,7.2602,0;4.3359,5.2703,0;2.5935,6.2728,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6098,3.2652,0;7.8061,6.2857,0;.8674,2.5126,0;-4.9988,7.6281,0;.8674,-.4976,0;.8674,1.5126,0;2.5876,7.2728,0;2.6069,4.2652,0;3.4625,5.7779,0;3.974,3.9032,0;2.9688,5.6323,0;3.4507,7.7779,0;6.9386,6.7832,0;-4.1343,8.1307,0;-4.4963,6.7636,0;-5.5014,8.4927,0;-5.8634,7.1256,0;3.4714,4.7677,0;-1.7331,5.255,0;-.4396,7.5108,0;-3.0388,6.0025,0;-1.7442,8.2602,0;5.2072,7.2806,0;6.514,5.0325,0;3.9059,6.5254,0;5.2138,4.2754,0;.8563,6.7677,0;-.4372,4.512,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1098,3.2637,0;3.1098,3.2666,0;2.6113,2.7652,0;7.5574,5.852,0;8.0548,6.7195,0;8.2398,6.037,0;1.3674,2.5126,0;.3674,2.5126,0;2.1531,7.5202,0;3.4477,8.2779,0;

Duplicates CHEMBL102057_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p0.sdf

Formula	C₂₈H₃₁F₃N₄O₆S
MW	608.64
InChIKey	CLPQPSHMBDAYLR-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.67
logP	5.2998
PSA	120.03
MR	156.496
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.25825
PM7_Total_Energy_ev	-7945.674
PM7_Electronic_Energy_ev	-75692.28803
PM7_Dipole_Debye	8.02284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	539.93
PM7_COSMO_Volue_cubic_ang	684.51
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.9397713302188344
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1c2cc(c(c(c2)CN3CCN(CC3)C)N(C)S(=O)(=O)c4ccc(cc4)OC)C(=O)NO)OC(F)(F)F
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(CN2CCN(CC2)C)cc(cc1C(=O)NO)c1ccc(cc1)OC(F)(F)F)C
InChI	1/C28H31F3N4O6S/c1-33-12-14-35(15-13-33)18-21-16-20(19-4-6-23(7-5-19)41-28(29,30)31)17-25(27(36)32-37)26(21)34(2)42(38,39)24-10-8-22(40-3)9-11-24/h4-11,16-17,37H,12-15,18H2,1-3H3,(H,32,36)/f/h32H
InChI_3D	1S/C28H31F3N4O6S/c1-33-12-14-35(15-13-33)18-21-16-20(19-4-6-23(7-5-19)41-28(29,30)31)17-25(27(36)32-37)26(21)34(2)42(38,39)24-10-8-22(40-3)9-11-24/h4-11,16-17,37H,12-15,18H2,1-3H3,(H,32,36)
AuxInfo	1/1/N:24,25,26,1,2,3,4,5,6,7,8,20,21,22,23,10,9,27,11,12,14,16,17,18,13,15,19,28,39,40,41,31,29,32,30,33,36,34,35,37,38,42/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(29,30,31)(38,39)/F:m/E:m/CRV:42.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s10s11;s9;d10;d13s14;s5d6;s3d4;s7d8;s13;;;s20;s21;;;;s14;;s20s21s24;s22s23s27;s19;s15s25;d19;;;s31;s16s26;s17s28;s28;s28;s28;s18s32d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s36;/rC:-1.7353,5.755,0;-.8722,7.2601,0;-2.6073,6.2551,0;-1.7442,7.7602,0;5.208,6.7806,0;6.0799,5.2806,0;4.3389,6.2754,0;5.2108,4.7754,0;.8585,6.2677,0;-.0046,4.7626,0;-.8722,6.2601,0;-.0047,5.7627,0;1.7305,5.7677,0;.8674,4.2626,0;1.7394,4.7626,0;6.074,6.2806,0;-2.6162,7.2602,0;4.3359,5.2703,0;2.5935,6.2728,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;2.6098,3.2652,0;7.8061,6.2857,0;.8674,2.5126,0;-4.9988,7.6281,0;.8674,-.4976,0;.8674,1.5126,0;2.5876,7.2728,0;2.6069,4.2652,0;3.4625,5.7779,0;3.974,3.9032,0;2.9688,5.6323,0;3.4507,7.7779,0;6.9386,6.7832,0;-4.1343,8.1307,0;-4.4963,6.7636,0;-5.5014,8.4927,0;-5.8634,7.1256,0;3.4714,4.7677,0;-1.7331,5.255,0;-.4396,7.5108,0;-3.0388,6.0025,0;-1.7442,8.2602,0;5.2072,7.2806,0;6.514,5.0325,0;3.9059,6.5254,0;5.2138,4.2754,0;.8563,6.7677,0;-.4372,4.512,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1098,3.2637,0;3.1098,3.2666,0;2.6113,2.7652,0;7.5574,5.852,0;8.0548,6.7195,0;8.2398,6.037,0;1.3674,2.5126,0;.3674,2.5126,0;2.1531,7.5202,0;3.4477,8.2779,0;
Duplicates	CHEMBL102057_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p0.sdf