CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194877_m1_p7 (2537527)

Formula C₂₄H₂₈F₃N₂O₄S

MW 497.56

InChIKey HDTYGRLRLJBAKS-WTZBHJESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 5.0633

PSA 76.5

MR 132.145

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.9175

PM7_Total_Energy_ev -6445.69781

PM7_Electronic_Energy_ev -53198.50087

PM7_Dipole_Debye 33.49861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.857

PM7_LUMO_Energy_ev -4.213

PM7_COSMO_Area_square_ang 474.04

PM7_COSMO_Volue_cubic_ang 562.9

PM7_Electron_Affinity_ev 4.213

PM7_Ionization_Energy_ev 11.857

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -8.035

PM7_Electronigativity_ev 8.035

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 8.44600013082156

OPENEYE_Name 1-[4-[(~{E})-3,3,3-trifluoro-1-[4-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]phenyl]sulfonyl-prop-1-enyl]phenyl]ethanone

SMILES c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)c2ccc(cc2)OCC[NH+]3CCN(CC3)C)C(=O)C

Canonical_SMILES CN1CC[NH+](CC1)CCOc1ccc(cc1)S(=O)(=O)/C(=C/C(F)(F)F)/c1ccc(cc1)C(=O)C

InChI 1/C24H27F3N2O4S/c1-18(30)19-3-5-20(6-4-19)23(17-24(25,26)27)34(31,32)22-9-7-21(8-10-22)33-16-15-29-13-11-28(2)12-14-29/h3-10,17H,11-16H2,1-2H3/p+1/fC24H28F3N2O4S/h29H/q+1

InChI_3D 1S/C24H27F3N2O4S/c1-18(30)19-3-5-20(6-4-19)23(17-24(25,26)27)34(31,32)22-9-7-21(8-10-22)33-16-15-29-13-11-28(2)12-14-29/h3-10,17H,11-16H2,1-2H3/p+1/b23-17+

AuxInfo 1/1/N:20,21,3,4,1,2,5,6,7,8,16,17,18,19,22,23,13,15,10,9,11,12,14,24,31,32,33,25,26,27,28,29,30,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26,27)(31,32)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;s9w13;s10;;;s16;s17;s15;;;s22;s13;s16s17s21;s18s19s22;d15;;;s11s23;s24;s24;s24;s12s14d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:1.478,10.2091,0;1.7825,8.501,0;2.4676,10.3855,0;2.7721,8.6775,0;-1.8549,6.0839,0;-.2234,5.4937,0;-1.5129,7.0292,0;.1186,6.4389,0;1.1405,9.2677,0;3.1197,9.6206,0;-1.2084,5.321,0;-.5244,7.2114,0;-.4883,9.857,0;.156,9.0921,0;4.1041,9.7962,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.4443,10.7365,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;-1.4727,9.6814,0;.8674,-.4976,0;.8674,1.5126,0;4.7484,9.0313,0;-1.1246,8.492,0;.7561,7.8116,0;-1.5486,4.3806,0;-1.2972,8.6969,0;-1.6483,10.6659,0;-2.4572,9.5059,0;-.1842,8.1518,0;1.1553,10.591,0;1.6117,8.0311,0;2.6363,10.8562,0;3.0931,8.2941,0;-2.347,5.9954,0;.0982,5.1108,0;-1.8362,7.4106,0;.6111,6.5252,0;-.3182,10.3271,0;-.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;3.9742,10.9066,0;4.9145,10.5664,0;4.6144,11.2067,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.1895,1.895,0;

Duplicates CHEMBL5194877_m1_p7;CHEMBL5222126_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p7.sdf

Formula	C₂₄H₂₈F₃N₂O₄S
MW	497.56
InChIKey	HDTYGRLRLJBAKS-WTZBHJESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	5.0633
PSA	76.5
MR	132.145
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.9175
PM7_Total_Energy_ev	-6445.69781
PM7_Electronic_Energy_ev	-53198.50087
PM7_Dipole_Debye	33.49861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.857
PM7_LUMO_Energy_ev	-4.213
PM7_COSMO_Area_square_ang	474.04
PM7_COSMO_Volue_cubic_ang	562.9
PM7_Electron_Affinity_ev	4.213
PM7_Ionization_Energy_ev	11.857
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-8.035
PM7_Electronigativity_ev	8.035
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	8.44600013082156
OPENEYE_Name	1-[4-[(~{E})-3,3,3-trifluoro-1-[4-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]phenyl]sulfonyl-prop-1-enyl]phenyl]ethanone
SMILES	c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)c2ccc(cc2)OCC[NH+]3CCN(CC3)C)C(=O)C
Canonical_SMILES	CN1CC[NH+](CC1)CCOc1ccc(cc1)S(=O)(=O)/C(=C/C(F)(F)F)/c1ccc(cc1)C(=O)C
InChI	1/C24H27F3N2O4S/c1-18(30)19-3-5-20(6-4-19)23(17-24(25,26)27)34(31,32)22-9-7-21(8-10-22)33-16-15-29-13-11-28(2)12-14-29/h3-10,17H,11-16H2,1-2H3/p+1/fC24H28F3N2O4S/h29H/q+1
InChI_3D	1S/C24H27F3N2O4S/c1-18(30)19-3-5-20(6-4-19)23(17-24(25,26)27)34(31,32)22-9-7-21(8-10-22)33-16-15-29-13-11-28(2)12-14-29/h3-10,17H,11-16H2,1-2H3/p+1/b23-17+
AuxInfo	1/1/N:20,21,3,4,1,2,5,6,7,8,16,17,18,19,22,23,13,15,10,9,11,12,14,24,31,32,33,25,26,27,28,29,30,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26,27)(31,32)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;s9w13;s10;;;s16;s17;s15;;;s22;s13;s16s17s21;s18s19s22;d15;;;s11s23;s24;s24;s24;s12s14d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:1.478,10.2091,0;1.7825,8.501,0;2.4676,10.3855,0;2.7721,8.6775,0;-1.8549,6.0839,0;-.2234,5.4937,0;-1.5129,7.0292,0;.1186,6.4389,0;1.1405,9.2677,0;3.1197,9.6206,0;-1.2084,5.321,0;-.5244,7.2114,0;-.4883,9.857,0;.156,9.0921,0;4.1041,9.7962,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.4443,10.7365,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;-1.4727,9.6814,0;.8674,-.4976,0;.8674,1.5126,0;4.7484,9.0313,0;-1.1246,8.492,0;.7561,7.8116,0;-1.5486,4.3806,0;-1.2972,8.6969,0;-1.6483,10.6659,0;-2.4572,9.5059,0;-.1842,8.1518,0;1.1553,10.591,0;1.6117,8.0311,0;2.6363,10.8562,0;3.0931,8.2941,0;-2.347,5.9954,0;.0982,5.1108,0;-1.8362,7.4106,0;.6111,6.5252,0;-.3182,10.3271,0;-.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;3.9742,10.9066,0;4.9145,10.5664,0;4.6144,11.2067,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.1895,1.895,0;
Duplicates	CHEMBL5194877_m1_p7;CHEMBL5222126_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194877_m1_p7.sdf