CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102204_p0 (2364)

Formula C₂₄H₂₈N₂O₃S

MW 424.56

InChIKey PRRBVCCRINORKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

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 0

XLogP3 0

XLogP 4.31

logP 5.4746

PSA 67.02

MR 124.461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.671

PM7_Total_Energy_ev -4759.16796

PM7_Electronic_Energy_ev -44040.8873

PM7_Dipole_Debye 8.72975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 402.75

PM7_COSMO_Volue_cubic_ang 542.91

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 2.675896543956751

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

SMILES c1ccc2c(c1)cccc2OCCN(CC=C)CCc3ccc(cc3)NS(=O)(=O)C

Canonical_SMILES C=CCN(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

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

AuxInfo 1/0/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)/CRV:30.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;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;5.1792,9.0297,0;2.6012,1.5124,0;6.93,2.024,0;6.9273,3.024,0;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;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;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;7.3637,1.7751,0;6.4976,1.7728,0;7.3596,3.2751,0;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 CHEMBL102204_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p0.sdf

Formula	C₂₄H₂₈N₂O₃S
MW	424.56
InChIKey	PRRBVCCRINORKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
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	0
XLogP3	0
XLogP	4.31
logP	5.4746
PSA	67.02
MR	124.461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.671
PM7_Total_Energy_ev	-4759.16796
PM7_Electronic_Energy_ev	-44040.8873
PM7_Dipole_Debye	8.72975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	402.75
PM7_COSMO_Volue_cubic_ang	542.91
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	2.675896543956751
OPENEYE_Name	~{N}-[4-[2-[allyl-[2-(1-naphthyloxy)ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)cccc2OCCN(CC=C)CCc3ccc(cc3)NS(=O)(=O)C
Canonical_SMILES	C=CCN(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
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
AuxInfo	1/0/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)/CRV:30.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;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;5.1792,9.0297,0;2.6012,1.5124,0;6.93,2.024,0;6.9273,3.024,0;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;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;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;7.3637,1.7751,0;6.4976,1.7728,0;7.3596,3.2751,0;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	CHEMBL102204_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102204_p0.sdf