CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100834_p0 (878)

Formula C₂₈H₃₀N₂O₃S

MW 474.62

InChIKey PRDICRPYXBFEQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 6.4888

PSA 67.02

MR 139.808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.48089

PM7_Total_Energy_ev -5277.75937

PM7_Electronic_Energy_ev -48874.72135

PM7_Dipole_Debye 5.87673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 475.53

PM7_COSMO_Volue_cubic_ang 593.79

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.649745192923984

OPENEYE_Name ~{N}-[4-[2-[benzyl-[2-(1-naphthyloxy)ethyl]amino]ethyl]phenyl]methanesulfonamide

SMILES c1ccc(cc1)CN(CCc2ccc(cc2)NS(=O)(=O)C)CCOc3cccc4c3cccc4

Canonical_SMILES CS(=O)(=O)Nc1ccc(cc1)CCN(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

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

AuxInfo 1/0/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)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.671,2.0234,0;;0,1.0057,0;8.6713,3.0234,0;7.8078,1.5186,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.7994,3.5237,0;6.9359,2.0189,0;6.0507,7.5191,0;4.3157,7.5145,0;6.0481,8.5243,0;4.3131,8.5197,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;5.1846,7.0193,0;6.9273,3.024,0;5.1792,9.0297,0;2.6012,1.5124,0;6.9039,11.7843,0;5.1872,6.0193,0;6.0599,3.5216,0;5.1899,5.0193,0;4.3279,3.517,0;3.4632,3.0147,0;5.1745,10.7797,0;5.1926,4.0193,0;5.5369,12.1467,0;6.5415,10.4173,0;2.5985,2.5124,0;6.0392,11.282,0;9.1047,1.7746,0;-.4327,-.2506,0;-.4337,1.2544,0;9.104,3.274,0;7.8099,1.0186,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.7995,4.0237,0;6.5043,1.7664,0;6.4841,7.2697,0;3.8838,7.2627,0;6.4811,8.7742,0;3.8786,8.7673,0;3.9064,1.258,0;7.1551,11.352,0;6.6527,12.2167,0;7.3362,12.0355,0;4.6872,6.018,0;5.6872,6.0207,0;6.3088,3.9553,0;5.8111,3.088,0;4.6899,5.018,0;5.6899,5.0207,0;4.5791,3.0847,0;4.0767,3.9494,0;3.2121,3.4471,0;3.7144,2.5824,0;4.7408,11.0286,0;

Duplicates CHEMBL100834_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p0.sdf

Formula	C₂₈H₃₀N₂O₃S
MW	474.62
InChIKey	PRDICRPYXBFEQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	6.4888
PSA	67.02
MR	139.808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.48089
PM7_Total_Energy_ev	-5277.75937
PM7_Electronic_Energy_ev	-48874.72135
PM7_Dipole_Debye	5.87673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	475.53
PM7_COSMO_Volue_cubic_ang	593.79
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.649745192923984
OPENEYE_Name	~{N}-[4-[2-[benzyl-[2-(1-naphthyloxy)ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CN(CCc2ccc(cc2)NS(=O)(=O)C)CCOc3cccc4c3cccc4
Canonical_SMILES	CS(=O)(=O)Nc1ccc(cc1)CCN(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
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
AuxInfo	1/0/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)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.671,2.0234,0;;0,1.0057,0;8.6713,3.0234,0;7.8078,1.5186,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.7994,3.5237,0;6.9359,2.0189,0;6.0507,7.5191,0;4.3157,7.5145,0;6.0481,8.5243,0;4.3131,8.5197,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;5.1846,7.0193,0;6.9273,3.024,0;5.1792,9.0297,0;2.6012,1.5124,0;6.9039,11.7843,0;5.1872,6.0193,0;6.0599,3.5216,0;5.1899,5.0193,0;4.3279,3.517,0;3.4632,3.0147,0;5.1745,10.7797,0;5.1926,4.0193,0;5.5369,12.1467,0;6.5415,10.4173,0;2.5985,2.5124,0;6.0392,11.282,0;9.1047,1.7746,0;-.4327,-.2506,0;-.4337,1.2544,0;9.104,3.274,0;7.8099,1.0186,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.7995,4.0237,0;6.5043,1.7664,0;6.4841,7.2697,0;3.8838,7.2627,0;6.4811,8.7742,0;3.8786,8.7673,0;3.9064,1.258,0;7.1551,11.352,0;6.6527,12.2167,0;7.3362,12.0355,0;4.6872,6.018,0;5.6872,6.0207,0;6.3088,3.9553,0;5.8111,3.088,0;4.6899,5.018,0;5.6899,5.0207,0;4.5791,3.0847,0;4.0767,3.9494,0;3.2121,3.4471,0;3.7144,2.5824,0;4.7408,11.0286,0;
Duplicates	CHEMBL100834_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100834_p0.sdf