CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101034_p7 (1092)

Formula C₂₅H₃₁N₂O₅S₂

MW 503.65

InChIKey SABMKYCAGMMMCT-NUAPLMFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.05

logP 4.4194

PSA 101.95

MR 139.584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.66636

PM7_Total_Energy_ev -5684.18493

PM7_Electronic_Energy_ev -57873.3822

PM7_Dipole_Debye 17.00514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.031

PM7_LUMO_Energy_ev -3.666

PM7_COSMO_Area_square_ang 423.26

PM7_COSMO_Volue_cubic_ang 602.87

PM7_Electron_Affinity_ev 3.666

PM7_Ionization_Energy_ev 11.031

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -7.3485

PM7_Electronigativity_ev 7.3485

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 7.3320369653767825

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

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

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

InChI 1/C25H30N2O5S2/c1-4-17-26(19-20-32-25-11-7-9-22-8-5-6-10-24(22)25)18-16-21-12-14-23(15-13-21)27(33(2,28)29)34(3,30)31/h4-15H,1,16-20H2,2-3H3/p+1/fC25H31N2O5S2/h26H/q+1

InChI_3D 1S/C25H30N2O5S2/c1-4-17-26(19-20-32-25-11-7-9-22-8-5-6-10-24(22)25)18-16-21-12-14-23(15-13-21)27(33(2,28)29)34(3,30)31/h4-15H,1,16-20H2,2-3H3/p+1

AuxInfo 1/1/N:17,19,20,18,1,2,3,4,6,5,11,7,8,9,10,21,22,23,24,25,14,12,15,13,16,27,26,28,29,30,31,32,33,34/E:(2,3)(12,13)(14,15)(28,29,30,31)(33,34)/F:m/E:m/CRV:33.6,34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;;d17;;;s14;s18;s21;;s24;s15;s22s23s24;;;;;s16s25;s19s26d28d29;s20s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.5431,7.4031,0;5.0429,6.5316,0;6.0382,8.2723,0;4.538,7.4008,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;6.0429,6.5372,0;5.0331,8.2755,0;2.6012,1.5124,0;7.1972,2.2926,0;6.1972,2.29,0;5.1494,11.5234,0;2.154,9.7834,0;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;4.154,9.7887,0;5.1926,4.0193,0;3.7843,11.1538,0;5.5191,10.1584,0;3.1567,8.7861,0;3.1514,10.7861,0;2.5985,2.5124,0;4.6517,10.6561,0;3.154,9.7861,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.0431,7.4037,0;4.7947,6.0975,0;6.2883,8.7052,0;4.038,7.398,0;3.9064,1.258,0;7.4484,1.8603,0;7.446,2.7263,0;5.9484,1.8563,0;5.5831,11.2746,0;4.7157,11.7723,0;5.3982,11.9571,0;2.1527,10.2834,0;2.1554,9.2834,0;1.654,9.782,0;7.3543,5.2751,0;7.1731,4.5916,0;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;4.9414,4.4517,0;

Duplicates CHEMBL101034_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p7.sdf

Formula	C₂₅H₃₁N₂O₅S₂
MW	503.65
InChIKey	SABMKYCAGMMMCT-NUAPLMFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.05
logP	4.4194
PSA	101.95
MR	139.584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.66636
PM7_Total_Energy_ev	-5684.18493
PM7_Electronic_Energy_ev	-57873.3822
PM7_Dipole_Debye	17.00514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.031
PM7_LUMO_Energy_ev	-3.666
PM7_COSMO_Area_square_ang	423.26
PM7_COSMO_Volue_cubic_ang	602.87
PM7_Electron_Affinity_ev	3.666
PM7_Ionization_Energy_ev	11.031
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-7.3485
PM7_Electronigativity_ev	7.3485
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	7.3320369653767825
OPENEYE_Name	(~{S})-allyl-[2-[4-[bis(methylsulfonyl)amino]phenyl]ethyl]-[2-(1-naphthyloxy)ethyl]ammonium
SMILES	c1ccc2c(c1)cccc2OCC[NH+](CC=C)CCc3ccc(cc3)N(S(=O)(=O)C)S(=O)(=O)C
Canonical_SMILES	C=CC[N@H+](CCc1ccc(cc1)N(S(=O)(=O)C)S(=O)(=O)C)CCOc1cccc2c1cccc2
InChI	1/C25H30N2O5S2/c1-4-17-26(19-20-32-25-11-7-9-22-8-5-6-10-24(22)25)18-16-21-12-14-23(15-13-21)27(33(2,28)29)34(3,30)31/h4-15H,1,16-20H2,2-3H3/p+1/fC25H31N2O5S2/h26H/q+1
InChI_3D	1S/C25H30N2O5S2/c1-4-17-26(19-20-32-25-11-7-9-22-8-5-6-10-24(22)25)18-16-21-12-14-23(15-13-21)27(33(2,28)29)34(3,30)31/h4-15H,1,16-20H2,2-3H3/p+1
AuxInfo	1/1/N:17,19,20,18,1,2,3,4,6,5,11,7,8,9,10,21,22,23,24,25,14,12,15,13,16,27,26,28,29,30,31,32,33,34/E:(2,3)(12,13)(14,15)(28,29,30,31)(33,34)/F:m/E:m/CRV:33.6,34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;;d17;;;s14;s18;s21;;s24;s15;s22s23s24;;;;;s16s25;s19s26d28d29;s20s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.5431,7.4031,0;5.0429,6.5316,0;6.0382,8.2723,0;4.538,7.4008,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;6.0429,6.5372,0;5.0331,8.2755,0;2.6012,1.5124,0;7.1972,2.2926,0;6.1972,2.29,0;5.1494,11.5234,0;2.154,9.7834,0;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;4.154,9.7887,0;5.1926,4.0193,0;3.7843,11.1538,0;5.5191,10.1584,0;3.1567,8.7861,0;3.1514,10.7861,0;2.5985,2.5124,0;4.6517,10.6561,0;3.154,9.7861,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.0431,7.4037,0;4.7947,6.0975,0;6.2883,8.7052,0;4.038,7.398,0;3.9064,1.258,0;7.4484,1.8603,0;7.446,2.7263,0;5.9484,1.8563,0;5.5831,11.2746,0;4.7157,11.7723,0;5.3982,11.9571,0;2.1527,10.2834,0;2.1554,9.2834,0;1.654,9.782,0;7.3543,5.2751,0;7.1731,4.5916,0;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;4.9414,4.4517,0;
Duplicates	CHEMBL101034_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p7.sdf