CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111391_s0_p7_t0 (12405)

Formula C₁₆H₂₂N₃O₂S

MW 320.43

InChIKey HMNWASBDHCWJPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 3.56

logP 2.7645

PSA 79.27

MR 98.0867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.99526

PM7_Total_Energy_ev -3549.80558

PM7_Electronic_Energy_ev -27161.05789

PM7_Dipole_Debye 19.15616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.15

PM7_LUMO_Energy_ev -8.682

PM7_COSMO_Area_square_ang 324.12

PM7_COSMO_Volue_cubic_ang 373.19

PM7_Electron_Affinity_ev 8.682

PM7_Ionization_Energy_ev 12.15

PM7_Energy_Gap_ev 3.468

PM7_Global_Hardness_ev 1.734

PM7_Global_Softness_ev 0.5767012687427913

PM7_Chemical_Potential_ev -10.416

PM7_Electronigativity_ev 10.416

PM7_Back_Donation_Energy_ev -0.4335

PM7_Electrophilicity_ev 31.28404152249135

OPENEYE_Name ~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]propane-1-sulfonamide

SMILES c1cc2c(c(c1)NS(=O)(=O)CCC)CCCC2[C+]3C=NC=N3

Canonical_SMILES CCCS(=O)(=O)Nc1cccc2c1CCC[C@@H]2[C@@H]1C=NC=N1

InChI 1/C16H20N3O2S/c1-2-9-22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-10-17-11-18-16/h4-5,8,10-11,14,19H,2-3,6-7,9H2,1H3/q+1

InChI_3D 1S/C16H21N3O2S/c1-2-9-22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-10-17-11-18-16/h4-5,8,10-11,14,16,19H,2-3,6-7,9H2,1H3/t14-,16-/m0/s1

AuxInfo 1/0/N:14,15,11,1,2,10,12,3,16,7,8,4,5,13,6,9,18,17,19,20,21,22/E:(20,21)/CRV:16+1,22.6/rA:42cCCCCCCCCC+CCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s11;s4s9s12;;s14;s15;d8s9;d7s8;s6;;;s16s19d20d21;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:-3.7303,.3071,0;-2.7253,.3383,0;-4.2649,1.159,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-.787,2.1515,0;-1.2577,1.2606,0;-7.3612,3.7767,0;-7.3241,2.7774,0;-6.3248,2.8145,0;.5007,1.5426,0;1.0014,0,0;-4.3262,2.8888,0;-5.3626,3.851,0;-5.2883,1.8523,0;-5.3255,2.8517,0;-3.9655,-.1342,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-.3924,1.8445,0;-.4158,2.4866,0;-1.3282,.7655,0;-7.8609,3.7581,0;-6.8616,3.7953,0;-7.3798,4.2763,0;-7.3055,2.2777,0;-7.8237,2.7588,0;-6.3433,3.3142,0;-6.3062,2.3149,0;-4.0924,3.3308,0;

Duplicates CHEMBL111391_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111391_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111391_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111391_s0_p7_t0.sdf

Formula	C₁₆H₂₂N₃O₂S
MW	320.43
InChIKey	HMNWASBDHCWJPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	3.56
logP	2.7645
PSA	79.27
MR	98.0867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.99526
PM7_Total_Energy_ev	-3549.80558
PM7_Electronic_Energy_ev	-27161.05789
PM7_Dipole_Debye	19.15616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.15
PM7_LUMO_Energy_ev	-8.682
PM7_COSMO_Area_square_ang	324.12
PM7_COSMO_Volue_cubic_ang	373.19
PM7_Electron_Affinity_ev	8.682
PM7_Ionization_Energy_ev	12.15
PM7_Energy_Gap_ev	3.468
PM7_Global_Hardness_ev	1.734
PM7_Global_Softness_ev	0.5767012687427913
PM7_Chemical_Potential_ev	-10.416
PM7_Electronigativity_ev	10.416
PM7_Back_Donation_Energy_ev	-0.4335
PM7_Electrophilicity_ev	31.28404152249135
OPENEYE_Name	~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]propane-1-sulfonamide
SMILES	c1cc2c(c(c1)NS(=O)(=O)CCC)CCCC2[C+]3C=NC=N3
Canonical_SMILES	CCCS(=O)(=O)Nc1cccc2c1CCC[C@@H]2[C@@H]1C=NC=N1
InChI	1/C16H20N3O2S/c1-2-9-22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-10-17-11-18-16/h4-5,8,10-11,14,19H,2-3,6-7,9H2,1H3/q+1
InChI_3D	1S/C16H21N3O2S/c1-2-9-22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-10-17-11-18-16/h4-5,8,10-11,14,16,19H,2-3,6-7,9H2,1H3/t14-,16-/m0/s1
AuxInfo	1/0/N:14,15,11,1,2,10,12,3,16,7,8,4,5,13,6,9,18,17,19,20,21,22/E:(20,21)/CRV:16+1,22.6/rA:42cCCCCCCCCC+CCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s11;s4s9s12;;s14;s15;d8s9;d7s8;s6;;;s16s19d20d21;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:-3.7303,.3071,0;-2.7253,.3383,0;-4.2649,1.159,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-.787,2.1515,0;-1.2577,1.2606,0;-7.3612,3.7767,0;-7.3241,2.7774,0;-6.3248,2.8145,0;.5007,1.5426,0;1.0014,0,0;-4.3262,2.8888,0;-5.3626,3.851,0;-5.2883,1.8523,0;-5.3255,2.8517,0;-3.9655,-.1342,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-.3924,1.8445,0;-.4158,2.4866,0;-1.3282,.7655,0;-7.8609,3.7581,0;-6.8616,3.7953,0;-7.3798,4.2763,0;-7.3055,2.2777,0;-7.8237,2.7588,0;-6.3433,3.3142,0;-6.3062,2.3149,0;-4.0924,3.3308,0;
Duplicates	CHEMBL111391_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111391_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111391_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111391_s0_p7_t0.sdf