CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102101_s0_p7 (2267)

Formula C₂₂H₃₀FN₂O₃S

MW 421.55

InChIKey DFNIVASFMBLUCY-KZYFOOAYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.5135

PSA 70.43

MR 121.035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.26742

PM7_Total_Energy_ev -5001.51761

PM7_Electronic_Energy_ev -45860.2348

PM7_Dipole_Debye 11.18892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.393

PM7_LUMO_Energy_ev -3.727

PM7_COSMO_Area_square_ang 380.21

PM7_COSMO_Volue_cubic_ang 518.66

PM7_Electron_Affinity_ev 3.727

PM7_Ionization_Energy_ev 12.393

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -8.06

PM7_Electronigativity_ev 8.06

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 7.496376644357258

OPENEYE_Name (1~{S})-1-(4-fluorophenyl)-4-[(1~{S},2~{R},4~{S})-2-methyl-4-(p-tolylsulfonyl)piperazin-1-ium-1-yl]butan-1-ol

SMILES c1cc(ccc1C(CCC[NH+]2CCN(CC2C)S(=O)(=O)c3ccc(cc3)C)O)F

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N1CC[N@@H+]([C@@H](C1)C)CCC[C@@H](c1ccc(cc1)F)O

InChI 1/C22H29FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18,22,26H,3-4,13-16H2,1-2H3/p+1/fC22H30FN2O3S/h24H/q+1

InChI_3D 1S/C22H29FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18,22,26H,3-4,13-16H2,1-2H3/p+1/t18-,22+/m1/s1

AuxInfo 1/1/N:17,18,19,20,3,4,1,2,5,6,7,8,21,14,13,15,9,16,10,11,12,22,28,24,23,27,25,26,29/E:(5,6)(7,8)(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCNN+OOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;s13;;s15;s9;s16;;s19;s19;s10s20;s13s15;s14s16s21;;;s22;s11;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s24;/rC:-3.8211,5.7318,0;-2.4942,6.8496,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-4.4687,6.5006,0;-3.1418,7.6184,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,-4.508,0;-2.8371,5.9102,0;-4.1323,7.4478,0;.8674,-2.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-5.508,0;2.3397,2.6472,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-1.4976,0;1.8674,-1.4976,0;-1.428,5.7897,0;-4.7766,8.2126,0;.8674,-1.4976,0;-3.9905,5.2614,0;-2.0018,6.9367,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-4.9607,6.4114,0;-2.9703,8.0881,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;1.3674,-5.508,0;.3674,-5.508,0;.8674,-6.008,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-.9579,5.6196,0;1.1895,1.895,0;

Duplicates CHEMBL102101_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p7.sdf

Formula	C₂₂H₃₀FN₂O₃S
MW	421.55
InChIKey	DFNIVASFMBLUCY-KZYFOOAYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.5135
PSA	70.43
MR	121.035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.26742
PM7_Total_Energy_ev	-5001.51761
PM7_Electronic_Energy_ev	-45860.2348
PM7_Dipole_Debye	11.18892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.393
PM7_LUMO_Energy_ev	-3.727
PM7_COSMO_Area_square_ang	380.21
PM7_COSMO_Volue_cubic_ang	518.66
PM7_Electron_Affinity_ev	3.727
PM7_Ionization_Energy_ev	12.393
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-8.06
PM7_Electronigativity_ev	8.06
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	7.496376644357258
OPENEYE_Name	(1~{S})-1-(4-fluorophenyl)-4-[(1~{S},2~{R},4~{S})-2-methyl-4-(p-tolylsulfonyl)piperazin-1-ium-1-yl]butan-1-ol
SMILES	c1cc(ccc1C(CCC[NH+]2CCN(CC2C)S(=O)(=O)c3ccc(cc3)C)O)F
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N1CC[N@@H+]([C@@H](C1)C)CCC[C@@H](c1ccc(cc1)F)O
InChI	1/C22H29FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18,22,26H,3-4,13-16H2,1-2H3/p+1/fC22H30FN2O3S/h24H/q+1
InChI_3D	1S/C22H29FN2O3S/c1-17-5-11-21(12-6-17)29(27,28)25-15-14-24(18(2)16-25)13-3-4-22(26)19-7-9-20(23)10-8-19/h5-12,18,22,26H,3-4,13-16H2,1-2H3/p+1/t18-,22+/m1/s1
AuxInfo	1/1/N:17,18,19,20,3,4,1,2,5,6,7,8,21,14,13,15,9,16,10,11,12,22,28,24,23,27,25,26,29/E:(5,6)(7,8)(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCNN+OOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;s13;;s15;s9;s16;;s19;s19;s10s20;s13s15;s14s16s21;;;s22;s11;s12s23d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s24;/rC:-3.8211,5.7318,0;-2.4942,6.8496,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-4.4687,6.5006,0;-3.1418,7.6184,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8674,-4.508,0;-2.8371,5.9102,0;-4.1323,7.4478,0;.8674,-2.4976,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-5.508,0;2.3397,2.6472,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-1.4976,0;1.8674,-1.4976,0;-1.428,5.7897,0;-4.7766,8.2126,0;.8674,-1.4976,0;-3.9905,5.2614,0;-2.0018,6.9367,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-4.9607,6.4114,0;-2.9703,8.0881,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;1.3674,-5.508,0;.3674,-5.508,0;.8674,-6.008,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-.9579,5.6196,0;1.1895,1.895,0;
Duplicates	CHEMBL102101_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102101_s0_p7.sdf