CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102204_p7 (2365)

Formula C₂₄H₂₉N₂O₃S

MW 425.56

InChIKey PRRBVCCRINORKH-HSNIGXBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.0575

PSA 68.22

MR 125.718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.08183

PM7_Total_Energy_ev -4766.68214

PM7_Electronic_Energy_ev -45819.02567

PM7_Dipole_Debye 14.06938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.122

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 383.18

PM7_COSMO_Volue_cubic_ang 542.27

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 11.122

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -7.3885

PM7_Electronigativity_ev 7.3885

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 7.310825264497121

OPENEYE_Name (~{S})-allyl-[2-[4-(methanesulfonamido)phenyl]ethyl]-[2-(1-naphthyloxy)ethyl]ammonium

SMILES c1ccc2c(c1)cccc2OCC[NH+](CC=C)CCc3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES C=CC[N@H+](CCc1ccc(cc1)NS(=O)(=O)C)CCOc1cccc2c1cccc2

InChI 1/C24H28N2O3S/c1-3-16-26(17-15-20-11-13-22(14-12-20)25-30(2,27)28)18-19-29-24-10-6-8-21-7-4-5-9-23(21)24/h3-14,25H,1,15-19H2,2H3/p+1/fC24H29N2O3S/h26H/q+1

InChI_3D 1S/C24H28N2O3S/c1-3-16-26(17-15-20-11-13-22(14-12-20)25-30(2,27)28)18-19-29-24-10-6-8-21-7-4-5-9-23(21)24/h3-14,25H,1,15-19H2,2H3/p+1

AuxInfo 1/1/N:17,19,18,1,2,3,4,6,5,11,7,8,9,10,20,21,22,23,24,14,12,15,13,16,25,26,27,28,29,30/E:(11,12)(13,14)(27,28)/F:m/E:m/CRV:30.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;;d17;;s14;s18;s20;;s23;s15;s21s22s23;;;s16s24;s19s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;8.6526,5.0261,0;7.7811,6.5263,0;9.5218,5.531,0;8.6503,7.0312,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;7.7866,5.5263,0;9.525,6.5361,0;2.6012,1.5124,0;7.1972,2.2926,0;6.1972,2.29,0;12.7729,6.4198,0;6.922,5.024,0;5.6949,3.1546,0;6.0573,4.5216,0;4.3279,3.517,0;3.4632,3.0147,0;11.0382,7.4152,0;5.1926,4.0193,0;12.4033,7.7848,0;11.4079,6.0501,0;2.5985,2.5124,0;11.9056,6.9175,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;8.6532,4.5261,0;7.347,6.7745,0;9.9547,5.2809,0;8.6474,7.5312,0;3.9064,1.258,0;7.4484,1.8603,0;7.446,2.7263,0;5.9484,1.8563,0;12.5241,5.9861,0;13.0218,6.8535,0;13.2066,6.171,0;7.1731,4.5916,0;6.6708,5.4563,0;6.1272,3.4058,0;5.2626,2.9035,0;5.8061,4.954,0;6.3084,4.0893,0;4.5791,3.0847,0;4.0767,3.9494,0;3.2121,3.4471,0;3.7144,2.5824,0;11.0369,7.9152,0;4.9414,4.4517,0;

Duplicates CHEMBL102204_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p7.sdf

Formula	C₂₄H₂₉N₂O₃S
MW	425.56
InChIKey	PRRBVCCRINORKH-HSNIGXBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.0575
PSA	68.22
MR	125.718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.08183
PM7_Total_Energy_ev	-4766.68214
PM7_Electronic_Energy_ev	-45819.02567
PM7_Dipole_Debye	14.06938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.122
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	383.18
PM7_COSMO_Volue_cubic_ang	542.27
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	11.122
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-7.3885
PM7_Electronigativity_ev	7.3885
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	7.310825264497121
OPENEYE_Name	(~{S})-allyl-[2-[4-(methanesulfonamido)phenyl]ethyl]-[2-(1-naphthyloxy)ethyl]ammonium
SMILES	c1ccc2c(c1)cccc2OCC[NH+](CC=C)CCc3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	C=CC[N@H+](CCc1ccc(cc1)NS(=O)(=O)C)CCOc1cccc2c1cccc2
InChI	1/C24H28N2O3S/c1-3-16-26(17-15-20-11-13-22(14-12-20)25-30(2,27)28)18-19-29-24-10-6-8-21-7-4-5-9-23(21)24/h3-14,25H,1,15-19H2,2H3/p+1/fC24H29N2O3S/h26H/q+1
InChI_3D	1S/C24H28N2O3S/c1-3-16-26(17-15-20-11-13-22(14-12-20)25-30(2,27)28)18-19-29-24-10-6-8-21-7-4-5-9-23(21)24/h3-14,25H,1,15-19H2,2H3/p+1
AuxInfo	1/1/N:17,19,18,1,2,3,4,6,5,11,7,8,9,10,20,21,22,23,24,14,12,15,13,16,25,26,27,28,29,30/E:(11,12)(13,14)(27,28)/F:m/E:m/CRV:30.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;;d17;;s14;s18;s20;;s23;s15;s21s22s23;;;s16s24;s19s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;8.6526,5.0261,0;7.7811,6.5263,0;9.5218,5.531,0;8.6503,7.0312,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;7.7866,5.5263,0;9.525,6.5361,0;2.6012,1.5124,0;7.1972,2.2926,0;6.1972,2.29,0;12.7729,6.4198,0;6.922,5.024,0;5.6949,3.1546,0;6.0573,4.5216,0;4.3279,3.517,0;3.4632,3.0147,0;11.0382,7.4152,0;5.1926,4.0193,0;12.4033,7.7848,0;11.4079,6.0501,0;2.5985,2.5124,0;11.9056,6.9175,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;8.6532,4.5261,0;7.347,6.7745,0;9.9547,5.2809,0;8.6474,7.5312,0;3.9064,1.258,0;7.4484,1.8603,0;7.446,2.7263,0;5.9484,1.8563,0;12.5241,5.9861,0;13.0218,6.8535,0;13.2066,6.171,0;7.1731,4.5916,0;6.6708,5.4563,0;6.1272,3.4058,0;5.2626,2.9035,0;5.8061,4.954,0;6.3084,4.0893,0;4.5791,3.0847,0;4.0767,3.9494,0;3.2121,3.4471,0;3.7144,2.5824,0;11.0369,7.9152,0;4.9414,4.4517,0;
Duplicates	CHEMBL102204_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p7.sdf