CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196564_s0_p7 (2539366)

Formula C₂₄H₃₀F₃N₃O₂S

MW 481.58

InChIKey CYKMLEAXZTXYLL-DMCQEHFVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.5645

PSA 78.98

MR 130.179

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.58822

PM7_Total_Energy_ev -6059.6686

PM7_Electronic_Energy_ev -53464.47776

PM7_Dipole_Debye 56.19218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.956

PM7_LUMO_Energy_ev -6.676

PM7_COSMO_Area_square_ang 443.09

PM7_COSMO_Volue_cubic_ang 567.66

PM7_Electron_Affinity_ev 6.676

PM7_Ionization_Energy_ev 12.956

PM7_Energy_Gap_ev 6.28

PM7_Global_Hardness_ev 3.14

PM7_Global_Softness_ev 0.3184713375796178

PM7_Chemical_Potential_ev -9.816

PM7_Electronigativity_ev 9.816

PM7_Back_Donation_Energy_ev -0.785

PM7_Electrophilicity_ev 15.342970700636943

OPENEYE_Name piperidin-1-ium-4-ylmethyl-[(1~{R},2~{S})-2-[(1~{S})-1-[3-(trifluoromethyl)phenyl]sulfonylindolin-5-yl]cyclopropyl]ammonium

SMILES c1cc(cc(c1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4[NH2+]CC5CC[NH2+]CC5)C(F)(F)F

Canonical_SMILES O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CC1CC[NH2+]CC1)c1cccc(c1)C(F)(F)F

InChI 1/C24H28F3N3O2S/c25-24(26,27)19-2-1-3-20(13-19)33(31,32)30-11-8-18-12-17(4-5-23(18)30)21-14-22(21)29-15-16-6-9-28-10-7-16/h1-5,12-13,16,21-22,28-29H,6-11,14-15H2/p+2/fC24H30F3N3O2S/h28-29H/q+2

InChI_3D 1S/C24H28F3N3O2S/c25-24(26,27)19-2-1-3-20(13-19)33(31,32)30-11-8-18-12-17(4-5-23(18)30)21-14-22(21)29-15-16-6-9-28-10-7-16/h1-5,12-13,16,21-22,28-29H,6-11,14-15H2/p+2/t21-,22+/m0/s1

AuxInfo 1/1/N:1,3,5,2,4,14,15,13,18,19,17,6,7,16,23,21,8,9,10,12,20,22,11,24,30,31,32,25,27,26,28,29,33/E:(6,7)(9,10)(25,26,27)(31,32)/F:m/E:m/CRV:33.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s6;s3d7;s4d9;d5s7;s9;;;;s13;s14;s15;s8s16;s14s15;s16s20;s21;s10;s18s19;s11s17;s22s23;;;s24;s24;s24;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s25;s27;s25;s27;/rC:4.6043,4.3898,0;0,1.0058,0;3.933,5.131,0;.868,1.5138,0;4.2937,3.4338,0;.868,-.4978,0;2.6436,3.9699,0;;1.736,-.0012,0;2.9543,4.9259,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-7.0478,2.2971,0;-5.4196,2.8962,0;-2.4987,-1.053,0;3.2858,.5023,0;-7.3949,3.2404,0;-5.7667,3.8396,0;-1.5143,-.8772,0;-6.0619,2.1297,0;-2.1591,-.1104,0;-4.5442,1.2586,0;2.2862,5.67,0;-6.7561,4.0165,0;2.6938,1.3169,0;-3.6769,.7608,0;3.9539,1.959,0;2.0517,2.577,0;1.5421,5.002,0;3.0303,6.3381,0;1.6181,6.4142,0;3.0028,2.268,0;5.0933,4.4945,0;-.4337,1.2545,0;4.0875,5.6066,0;.868,2.0138,0;4.6294,3.0632,0;.8677,-.9978,0;2.1543,3.8674,0;3.1268,-.5625,0;2.4904,-.7693,0;-7.0451,1.7971,0;-7.5398,2.2081,0;-4.9872,3.1473,0;-5.0976,2.5137,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-7.8266,2.9881,0;-7.7192,3.6211,0;-5.7664,4.3396,0;-5.2744,3.9271,0;-1.3424,-1.3467,0;-6.2308,1.6591,0;-1.8384,.2732,0;-4.2952,1.6922,0;-4.7931,.8249,0;-7.1905,4.2641,0;-3.9258,.3271,0;-6.5858,4.4866,0;-3.428,1.1944,0;

Duplicates CHEMBL5196564_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p7.sdf

Formula	C₂₄H₃₀F₃N₃O₂S
MW	481.58
InChIKey	CYKMLEAXZTXYLL-DMCQEHFVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.5645
PSA	78.98
MR	130.179
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.58822
PM7_Total_Energy_ev	-6059.6686
PM7_Electronic_Energy_ev	-53464.47776
PM7_Dipole_Debye	56.19218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.956
PM7_LUMO_Energy_ev	-6.676
PM7_COSMO_Area_square_ang	443.09
PM7_COSMO_Volue_cubic_ang	567.66
PM7_Electron_Affinity_ev	6.676
PM7_Ionization_Energy_ev	12.956
PM7_Energy_Gap_ev	6.28
PM7_Global_Hardness_ev	3.14
PM7_Global_Softness_ev	0.3184713375796178
PM7_Chemical_Potential_ev	-9.816
PM7_Electronigativity_ev	9.816
PM7_Back_Donation_Energy_ev	-0.785
PM7_Electrophilicity_ev	15.342970700636943
OPENEYE_Name	piperidin-1-ium-4-ylmethyl-[(1~{R},2~{S})-2-[(1~{S})-1-[3-(trifluoromethyl)phenyl]sulfonylindolin-5-yl]cyclopropyl]ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)N2c3ccc(cc3CC2)C4CC4[NH2+]CC5CC[NH2+]CC5)C(F)(F)F
Canonical_SMILES	O=S(=O)(N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CC1CC[NH2+]CC1)c1cccc(c1)C(F)(F)F
InChI	1/C24H28F3N3O2S/c25-24(26,27)19-2-1-3-20(13-19)33(31,32)30-11-8-18-12-17(4-5-23(18)30)21-14-22(21)29-15-16-6-9-28-10-7-16/h1-5,12-13,16,21-22,28-29H,6-11,14-15H2/p+2/fC24H30F3N3O2S/h28-29H/q+2
InChI_3D	1S/C24H28F3N3O2S/c25-24(26,27)19-2-1-3-20(13-19)33(31,32)30-11-8-18-12-17(4-5-23(18)30)21-14-22(21)29-15-16-6-9-28-10-7-16/h1-5,12-13,16,21-22,28-29H,6-11,14-15H2/p+2/t21-,22+/m0/s1
AuxInfo	1/1/N:1,3,5,2,4,14,15,13,18,19,17,6,7,16,23,21,8,9,10,12,20,22,11,24,30,31,32,25,27,26,28,29,33/E:(6,7)(9,10)(25,26,27)(31,32)/F:m/E:m/CRV:33.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2d6;s6;s3d7;s4d9;d5s7;s9;;;;s13;s14;s15;s8s16;s14s15;s16s20;s21;s10;s18s19;s11s17;s22s23;;;s24;s24;s24;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s25;s27;s25;s27;/rC:4.6043,4.3898,0;0,1.0058,0;3.933,5.131,0;.868,1.5138,0;4.2937,3.4338,0;.868,-.4978,0;2.6436,3.9699,0;;1.736,-.0012,0;2.9543,4.9259,0;1.736,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;-7.0478,2.2971,0;-5.4196,2.8962,0;-2.4987,-1.053,0;3.2858,.5023,0;-7.3949,3.2404,0;-5.7667,3.8396,0;-1.5143,-.8772,0;-6.0619,2.1297,0;-2.1591,-.1104,0;-4.5442,1.2586,0;2.2862,5.67,0;-6.7561,4.0165,0;2.6938,1.3169,0;-3.6769,.7608,0;3.9539,1.959,0;2.0517,2.577,0;1.5421,5.002,0;3.0303,6.3381,0;1.6181,6.4142,0;3.0028,2.268,0;5.0933,4.4945,0;-.4337,1.2545,0;4.0875,5.6066,0;.868,2.0138,0;4.6294,3.0632,0;.8677,-.9978,0;2.1543,3.8674,0;3.1268,-.5625,0;2.4904,-.7693,0;-7.0451,1.7971,0;-7.5398,2.2081,0;-4.9872,3.1473,0;-5.0976,2.5137,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-7.8266,2.9881,0;-7.7192,3.6211,0;-5.7664,4.3396,0;-5.2744,3.9271,0;-1.3424,-1.3467,0;-6.2308,1.6591,0;-1.8384,.2732,0;-4.2952,1.6922,0;-4.7931,.8249,0;-7.1905,4.2641,0;-3.9258,.3271,0;-6.5858,4.4866,0;-3.428,1.1944,0;
Duplicates	CHEMBL5196564_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196564_s0_p7.sdf