CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196051_p7 (2538810)

Formula C₂₄H₂₉F₃N₃O₅S

MW 528.57

InChIKey BZEPMJKQJUMBSG-IBPMTKGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.73

logP 4.0874

PSA 108.76

MR 135.031

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.90297

PM7_Total_Energy_ev -6941.01783

PM7_Electronic_Energy_ev -63378.69028

PM7_Dipole_Debye 15.051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.331

PM7_LUMO_Energy_ev -4.189

PM7_COSMO_Area_square_ang 442.42

PM7_COSMO_Volue_cubic_ang 609.14

PM7_Electron_Affinity_ev 4.189

PM7_Ionization_Energy_ev 12.331

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -8.26

PM7_Electronigativity_ev 8.26

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 8.379710144927536

OPENEYE_Name ~{N}-[4-[[4-[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-ium-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide

SMILES c1cc(ccc1C[NH+]2CCN(CC2)C(=O)C3CC(C3)(C(F)(F)F)O)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[N@@H+]1CCN(CC1)C(=O)[C@@H]1C[C@@](C1)(O)C(F)(F)F

InChI 1/C24H28F3N3O5S/c1-35-20-6-8-21(9-7-20)36(33,34)28-19-4-2-17(3-5-19)16-29-10-12-30(13-11-29)22(31)18-14-23(32,15-18)24(25,26)27/h2-9,18,28,32H,10-16H2,1H3/p+1/fC24H29F3N3O5S/h29H/q+1

InChI_3D 1S/C24H28F3N3O5S/c1-35-20-6-8-21(9-7-20)36(33,34)28-19-4-2-17(3-5-19)16-29-10-12-30(13-11-29)22(31)18-14-23(32,15-18)24(25,26)27/h2-9,18,28,32H,10-16H2,1H3/p+1/t18-,23+

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,18,19,16,17,14,15,23,9,20,10,11,12,13,21,24,33,34,35,27,26,25,28,31,29,30,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(25,26,27)(33,34)/F:m/E:m/CRV:36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;;;s16;s17;s13s14s15;s14s15;;s9;s21;s13s16s17;s18s19s23;s10;d13;;;s21;s11s22;s24;s24;s24;s12s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s27;s31;s26;/rC:-.5614,4.5552,0;-1.8883,3.4374,0;-1.209,5.324,0;-2.5359,4.2062,0;-2.9476,10.0903,0;-1.3161,9.5,0;-3.2896,9.145,0;-1.6581,8.5548,0;-.9043,3.6158,0;-2.1995,5.1534,0;-1.9626,10.263,0;-2.6466,8.3725,0;.8674,-1.4976,0;2.5994,-2.4976,0;1.2334,-2.8636,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.0994,-3.3636,0;-.6379,11.3789,0;-.2601,2.851,0;3.615,-4.2386,0;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;.0014,-1.9976,0;-3.9271,7.7723,0;-2.0464,7.0919,0;1.2244,-4.8792,0;-1.6224,11.2033,0;4.115,-3.3726,0;3.115,-5.1047,0;4.481,-4.7386,0;-2.9868,7.4321,0;-.069,4.6423,0;-2.0577,2.967,0;-1.0375,5.7937,0;-3.0279,4.117,0;-3.2692,10.4731,0;-.824,9.5885,0;-3.7821,9.0587,0;-1.3348,8.1733,0;2.8494,-2.0646,0;3.0325,-2.7476,0;.9834,-3.2966,0;.8004,-2.6136,0;-.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;1.9834,-1.5646,0;-.5502,10.8866,0;-.7257,11.8711,0;-.1457,11.4666,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;.7244,-4.8792,0;1.1895,1.895,0;

Duplicates CHEMBL5196051_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p7.sdf

Formula	C₂₄H₂₉F₃N₃O₅S
MW	528.57
InChIKey	BZEPMJKQJUMBSG-IBPMTKGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.73
logP	4.0874
PSA	108.76
MR	135.031
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.90297
PM7_Total_Energy_ev	-6941.01783
PM7_Electronic_Energy_ev	-63378.69028
PM7_Dipole_Debye	15.051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.331
PM7_LUMO_Energy_ev	-4.189
PM7_COSMO_Area_square_ang	442.42
PM7_COSMO_Volue_cubic_ang	609.14
PM7_Electron_Affinity_ev	4.189
PM7_Ionization_Energy_ev	12.331
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-8.26
PM7_Electronigativity_ev	8.26
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	8.379710144927536
OPENEYE_Name	~{N}-[4-[[4-[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-ium-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(ccc1C[NH+]2CCN(CC2)C(=O)C3CC(C3)(C(F)(F)F)O)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[N@@H+]1CCN(CC1)C(=O)[C@@H]1C[C@@](C1)(O)C(F)(F)F
InChI	1/C24H28F3N3O5S/c1-35-20-6-8-21(9-7-20)36(33,34)28-19-4-2-17(3-5-19)16-29-10-12-30(13-11-29)22(31)18-14-23(32,15-18)24(25,26)27/h2-9,18,28,32H,10-16H2,1H3/p+1/fC24H29F3N3O5S/h29H/q+1
InChI_3D	1S/C24H28F3N3O5S/c1-35-20-6-8-21(9-7-20)36(33,34)28-19-4-2-17(3-5-19)16-29-10-12-30(13-11-29)22(31)18-14-23(32,15-18)24(25,26)27/h2-9,18,28,32H,10-16H2,1H3/p+1/t18-,23+
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,18,19,16,17,14,15,23,9,20,10,11,12,13,21,24,33,34,35,27,26,25,28,31,29,30,32,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(25,26,27)(33,34)/F:m/E:m/CRV:36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;;;s16;s17;s13s14s15;s14s15;;s9;s21;s13s16s17;s18s19s23;s10;d13;;;s21;s11s22;s24;s24;s24;s12s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s27;s31;s26;/rC:-.5614,4.5552,0;-1.8883,3.4374,0;-1.209,5.324,0;-2.5359,4.2062,0;-2.9476,10.0903,0;-1.3161,9.5,0;-3.2896,9.145,0;-1.6581,8.5548,0;-.9043,3.6158,0;-2.1995,5.1534,0;-1.9626,10.263,0;-2.6466,8.3725,0;.8674,-1.4976,0;2.5994,-2.4976,0;1.2334,-2.8636,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-1.9976,0;2.0994,-3.3636,0;-.6379,11.3789,0;-.2601,2.851,0;3.615,-4.2386,0;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;.0014,-1.9976,0;-3.9271,7.7723,0;-2.0464,7.0919,0;1.2244,-4.8792,0;-1.6224,11.2033,0;4.115,-3.3726,0;3.115,-5.1047,0;4.481,-4.7386,0;-2.9868,7.4321,0;-.069,4.6423,0;-2.0577,2.967,0;-1.0375,5.7937,0;-3.0279,4.117,0;-3.2692,10.4731,0;-.824,9.5885,0;-3.7821,9.0587,0;-1.3348,8.1733,0;2.8494,-2.0646,0;3.0325,-2.7476,0;.9834,-3.2966,0;.8004,-2.6136,0;-.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;1.9834,-1.5646,0;-.5502,10.8866,0;-.7257,11.8711,0;-.1457,11.4666,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;.7244,-4.8792,0;1.1895,1.895,0;
Duplicates	CHEMBL5196051_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196051_p7.sdf