CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100834_p7 (879)

Formula C₂₈H₃₁N₂O₃S

MW 475.62

InChIKey PRDICRPYXBFEQM-XXNJYYSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

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 1

XLogP3 0

XLogP 5.29

logP 5.0717

PSA 68.22

MR 141.065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.14656

PM7_Total_Energy_ev -5285.26786

PM7_Electronic_Energy_ev -49741.37412

PM7_Dipole_Debye 11.4678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.1

PM7_LUMO_Energy_ev -3.832

PM7_COSMO_Area_square_ang 472.05

PM7_COSMO_Volue_cubic_ang 595.56

PM7_Electron_Affinity_ev 3.832

PM7_Ionization_Energy_ev 11.1

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -7.466

PM7_Electronigativity_ev 7.466

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 7.669394056136489

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

SMILES c1ccc(cc1)C[NH+](CCc2ccc(cc2)NS(=O)(=O)C)CCOc3cccc4c3cccc4

Canonical_SMILES CS(=O)(=O)Nc1ccc(cc1)CC[N@@H+](Cc1ccccc1)CCOc1cccc2c1cccc2

InChI 1/C28H30N2O3S/c1-34(31,32)29-26-16-14-23(15-17-26)18-19-30(22-24-8-3-2-4-9-24)20-21-33-28-13-7-11-25-10-5-6-12-27(25)28/h2-17,29H,18-22H2,1H3/p+1/fC28H31N2O3S/h30H/q+1

InChI_3D 1S/C28H30N2O3S/c1-34(31,32)29-26-16-14-23(15-17-26)18-19-30(22-24-8-3-2-4-9-24)20-21-33-28-13-7-11-25-10-5-6-12-27(25)28/h2-17,29H,18-22H2,1H3/p+1

AuxInfo 1/1/N:23,1,4,5,2,3,6,10,11,7,9,8,16,12,13,14,15,24,26,27,28,25,19,20,17,21,18,22,29,30,31,32,33,34/E:(3,4)(8,9)(14,15)(16,17)(31,32)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;;;d12;s13;s6;d7s9;d8s17;s12d13;d10s11;s14d15;d16s18;;s19;s20;s24;;s27;s21;s25s26s27;;;s22s28;s23s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:7.2071,.5516,0;;0,1.0057,0;7.7073,1.4175,0;6.207,.546,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.2024,2.2867,0;5.7021,1.4152,0;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;6.1972,2.29,0;9.525,6.5361,0;2.6012,1.5124,0;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;7.4582,.1193,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2073,1.4181,0;5.9588,.112,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.4525,2.7197,0;5.2021,1.4124,0;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;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 CHEMBL100834_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p7.sdf

Formula	C₂₈H₃₁N₂O₃S
MW	475.62
InChIKey	PRDICRPYXBFEQM-XXNJYYSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
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	1
XLogP3	0
XLogP	5.29
logP	5.0717
PSA	68.22
MR	141.065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.14656
PM7_Total_Energy_ev	-5285.26786
PM7_Electronic_Energy_ev	-49741.37412
PM7_Dipole_Debye	11.4678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.1
PM7_LUMO_Energy_ev	-3.832
PM7_COSMO_Area_square_ang	472.05
PM7_COSMO_Volue_cubic_ang	595.56
PM7_Electron_Affinity_ev	3.832
PM7_Ionization_Energy_ev	11.1
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-7.466
PM7_Electronigativity_ev	7.466
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	7.669394056136489
OPENEYE_Name	(~{S})-benzyl-[2-[4-(methanesulfonamido)phenyl]ethyl]-[2-(1-naphthyloxy)ethyl]ammonium
SMILES	c1ccc(cc1)C[NH+](CCc2ccc(cc2)NS(=O)(=O)C)CCOc3cccc4c3cccc4
Canonical_SMILES	CS(=O)(=O)Nc1ccc(cc1)CC[N@@H+](Cc1ccccc1)CCOc1cccc2c1cccc2
InChI	1/C28H30N2O3S/c1-34(31,32)29-26-16-14-23(15-17-26)18-19-30(22-24-8-3-2-4-9-24)20-21-33-28-13-7-11-25-10-5-6-12-27(25)28/h2-17,29H,18-22H2,1H3/p+1/fC28H31N2O3S/h30H/q+1
InChI_3D	1S/C28H30N2O3S/c1-34(31,32)29-26-16-14-23(15-17-26)18-19-30(22-24-8-3-2-4-9-24)20-21-33-28-13-7-11-25-10-5-6-12-27(25)28/h2-17,29H,18-22H2,1H3/p+1
AuxInfo	1/1/N:23,1,4,5,2,3,6,10,11,7,9,8,16,12,13,14,15,24,26,27,28,25,19,20,17,21,18,22,29,30,31,32,33,34/E:(3,4)(8,9)(14,15)(16,17)(31,32)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;;;d12;s13;s6;d7s9;d8s17;s12d13;d10s11;s14d15;d16s18;;s19;s20;s24;;s27;s21;s25s26s27;;;s22s28;s23s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:7.2071,.5516,0;;0,1.0057,0;7.7073,1.4175,0;6.207,.546,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.2024,2.2867,0;5.7021,1.4152,0;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;6.1972,2.29,0;9.525,6.5361,0;2.6012,1.5124,0;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;7.4582,.1193,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2073,1.4181,0;5.9588,.112,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.4525,2.7197,0;5.2021,1.4124,0;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;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	CHEMBL100834_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p7.sdf