CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107123_t1 (7571)

Formula C₂₀H₂₃N₃O₂S

MW 369.48

InChIKey CXOGPHLZYDQGML-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.9907

PSA 83.23

MR 104.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.60434

PM7_Total_Energy_ev -4092.28918

PM7_Electronic_Energy_ev -31370.13568

PM7_Dipole_Debye 8.16448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 400.76

PM7_COSMO_Volue_cubic_ang 448.52

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 2.644433829399019

OPENEYE_Name ~{N}-[4-(1~{H}-imidazol-5-yl)butyl]-1-(4-phenylphenyl)methanesulfonamide

SMILES c1ccc(cc1)c2ccc(cc2)CS(=O)(=O)NCCCCc3cnc[nH]3

Canonical_SMILES O=S(=O)(Cc1ccc(cc1)c1ccccc1)NCCCCc1cnc[nH]1

InChI 1/C20H23N3O2S/c24-26(25,23-13-5-4-8-20-14-21-16-22-20)15-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,23H,4-5,8,13,15H2,(H,21,22)/f/h22H

InChI_3D 1S/C20H23N3O2S/c24-26(25,23-13-5-4-8-20-14-21-16-22-20)15-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,23H,4-5,8,13,15H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,18,19,4,5,17,8,9,6,7,20,10,16,11,14,12,13,15,22,21,23,24,25,26/E:(2,3)(6,7)(9,10)(11,12)(24,25)/F:m/E:m/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7s12;s8d9;d10;s14;s15;s17;s18;s19;s11s15;s10d11;s20;;;s16s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-11.0209,-2.8741,0;-11.2321,-1.8966,0;-10.0706,-3.1855,0;-10.4853,-1.2237,0;-9.3239,-2.5126,0;-8.9957,.1186,0;-7.8342,-1.1703,0;-8.2489,.7915,0;-7.0875,-.4974,0;;1.3131,.9519,0;-9.5274,-1.5283,0;-8.7845,-.8589,0;-7.291,.4869,0;-.3065,.9519,0;-6.5482,1.1563,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.0014,0,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-5.8053,1.8257,0;-11.3924,-3.2088,0;-11.7079,-1.743,0;-9.9672,-3.6747,0;-10.5909,-.735,0;-8.8487,-2.6684,0;-9.4715,.2722,0;-7.7308,-1.6595,0;-8.3545,1.2802,0;-6.6124,-.6531,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.8829,1.5278,0;-6.2134,.7849,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;.4999,2.0426,0;-5.1665,2.9842,0;

Duplicates CHEMBL107123_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t1.sdf

Formula	C₂₀H₂₃N₃O₂S
MW	369.48
InChIKey	CXOGPHLZYDQGML-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.9907
PSA	83.23
MR	104.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.60434
PM7_Total_Energy_ev	-4092.28918
PM7_Electronic_Energy_ev	-31370.13568
PM7_Dipole_Debye	8.16448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	400.76
PM7_COSMO_Volue_cubic_ang	448.52
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	2.644433829399019
OPENEYE_Name	~{N}-[4-(1~{H}-imidazol-5-yl)butyl]-1-(4-phenylphenyl)methanesulfonamide
SMILES	c1ccc(cc1)c2ccc(cc2)CS(=O)(=O)NCCCCc3cnc[nH]3
Canonical_SMILES	O=S(=O)(Cc1ccc(cc1)c1ccccc1)NCCCCc1cnc[nH]1
InChI	1/C20H23N3O2S/c24-26(25,23-13-5-4-8-20-14-21-16-22-20)15-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,23H,4-5,8,13,15H2,(H,21,22)/f/h22H
InChI_3D	1S/C20H23N3O2S/c24-26(25,23-13-5-4-8-20-14-21-16-22-20)15-17-9-11-19(12-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-12,14,16,23H,4-5,8,13,15H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,18,19,4,5,17,8,9,6,7,20,10,16,11,14,12,13,15,22,21,23,24,25,26/E:(2,3)(6,7)(9,10)(11,12)(24,25)/F:m/E:m/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7s12;s8d9;d10;s14;s15;s17;s18;s19;s11s15;s10d11;s20;;;s16s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-11.0209,-2.8741,0;-11.2321,-1.8966,0;-10.0706,-3.1855,0;-10.4853,-1.2237,0;-9.3239,-2.5126,0;-8.9957,.1186,0;-7.8342,-1.1703,0;-8.2489,.7915,0;-7.0875,-.4974,0;;1.3131,.9519,0;-9.5274,-1.5283,0;-8.7845,-.8589,0;-7.291,.4869,0;-.3065,.9519,0;-6.5482,1.1563,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;.5007,1.5426,0;1.0014,0,0;-5.0624,2.4952,0;-6.4747,2.5686,0;-5.1358,1.0828,0;-5.8053,1.8257,0;-11.3924,-3.2088,0;-11.7079,-1.743,0;-9.9672,-3.6747,0;-10.5909,-.735,0;-8.8487,-2.6684,0;-9.4715,.2722,0;-7.7308,-1.6595,0;-8.3545,1.2802,0;-6.6124,-.6531,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.8829,1.5278,0;-6.2134,.7849,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;.4999,2.0426,0;-5.1665,2.9842,0;
Duplicates	CHEMBL107123_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107123_t1.sdf