CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102057_p7 (2224)

Formula C₂₈H₃₂F₃N₄O₆S

MW 609.64

InChIKey CLPQPSHMBDAYLR-RTNHGGOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.67

logP 5.514

PSA 121.23

MR 157.458

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.60503

PM7_Total_Energy_ev -7952.97706

PM7_Electronic_Energy_ev -76322.52896

PM7_Dipole_Debye 17.35512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.743

PM7_LUMO_Energy_ev -3.967

PM7_COSMO_Area_square_ang 537.14

PM7_COSMO_Volue_cubic_ang 686.85

PM7_Electron_Affinity_ev 3.967

PM7_Ionization_Energy_ev 11.743

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -7.855

PM7_Electronigativity_ev 7.855

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 7.934802597736626

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

SMILES c1cc(ccc1c2cc(c(c(c2)C[NH+]3CCN(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(C[NH+]2CCN(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)/p+1/fC28H32F3N4O6S/h32,35H/q+1

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)/p+1

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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-3.8564,3.0804,0;-4.166,4.7876,0;-4.8454,2.9011,0;-5.155,4.6082,0;1.0462,9.044,0;2.6794,8.4586,0;.707,8.0978,0;2.3403,7.5123,0;-2.203,5.1436,0;-1.8934,3.4364,0;-3.5217,4.0228,0;-2.5377,4.2012,0;-1.2139,5.323,0;-.9043,3.6158,0;-.5596,4.56,0;2.0307,9.2196,0;-5.4998,3.664,0;1.3523,7.3271,0;-.6283,6.9721,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.0709,3.9755,0;3.3521,10.3394,0;-.2601,2.851,0;-7.5591,2.4104,0;.8674,-.4976,0;.8674,1.5126,0;-1.277,7.7331,0;.4244,4.7384,0;.3551,7.1534,0;-.1795,6.0172,0;1.7032,5.3424,0;-.9424,8.6754,0;2.3681,10.161,0;-7.2217,3.3517,0;-6.6178,2.073,0;-8.5005,2.7478,0;-7.8966,1.469,0;.7618,5.6798,0;-3.5326,2.6994,0;-3.9966,5.258,0;-5.0128,2.4299,0;-5.4772,4.9906,0;.7235,9.426,0;3.1713,8.5485,0;.2148,8.01,0;2.6646,7.1319,0;-2.5268,5.5246,0;-2.0628,2.966,0;-.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;1.4523,4.2988,0;1.3941,3.5941,0;.6894,3.6523,0;3.4413,9.8475,0;3.2628,10.8314,0;3.844,10.4287,0;.1223,3.1731,0;-.6425,2.5289,0;-1.7688,7.6424,0;-1.2668,9.0559,0;1.1895,1.895,0;

Duplicates CHEMBL102057_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p7.sdf

Formula	C₂₈H₃₂F₃N₄O₆S
MW	609.64
InChIKey	CLPQPSHMBDAYLR-RTNHGGOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.67
logP	5.514
PSA	121.23
MR	157.458
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.60503
PM7_Total_Energy_ev	-7952.97706
PM7_Electronic_Energy_ev	-76322.52896
PM7_Dipole_Debye	17.35512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.743
PM7_LUMO_Energy_ev	-3.967
PM7_COSMO_Area_square_ang	537.14
PM7_COSMO_Volue_cubic_ang	686.85
PM7_Electron_Affinity_ev	3.967
PM7_Ionization_Energy_ev	11.743
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-7.855
PM7_Electronigativity_ev	7.855
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	7.934802597736626
OPENEYE_Name	2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-ium-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1c2cc(c(c(c2)C[NH+]3CCN(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(C[NH+]2CCN(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)/p+1/fC28H32F3N4O6S/h32,35H/q+1
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)/p+1
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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-3.8564,3.0804,0;-4.166,4.7876,0;-4.8454,2.9011,0;-5.155,4.6082,0;1.0462,9.044,0;2.6794,8.4586,0;.707,8.0978,0;2.3403,7.5123,0;-2.203,5.1436,0;-1.8934,3.4364,0;-3.5217,4.0228,0;-2.5377,4.2012,0;-1.2139,5.323,0;-.9043,3.6158,0;-.5596,4.56,0;2.0307,9.2196,0;-5.4998,3.664,0;1.3523,7.3271,0;-.6283,6.9721,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.0709,3.9755,0;3.3521,10.3394,0;-.2601,2.851,0;-7.5591,2.4104,0;.8674,-.4976,0;.8674,1.5126,0;-1.277,7.7331,0;.4244,4.7384,0;.3551,7.1534,0;-.1795,6.0172,0;1.7032,5.3424,0;-.9424,8.6754,0;2.3681,10.161,0;-7.2217,3.3517,0;-6.6178,2.073,0;-8.5005,2.7478,0;-7.8966,1.469,0;.7618,5.6798,0;-3.5326,2.6994,0;-3.9966,5.258,0;-5.0128,2.4299,0;-5.4772,4.9906,0;.7235,9.426,0;3.1713,8.5485,0;.2148,8.01,0;2.6646,7.1319,0;-2.5268,5.5246,0;-2.0628,2.966,0;-.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;1.4523,4.2988,0;1.3941,3.5941,0;.6894,3.6523,0;3.4413,9.8475,0;3.2628,10.8314,0;3.844,10.4287,0;.1223,3.1731,0;-.6425,2.5289,0;-1.7688,7.6424,0;-1.2668,9.0559,0;1.1895,1.895,0;
Duplicates	CHEMBL102057_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102057_p7.sdf