CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111372_s0_p7_t0 (12379)

Formula C₁₄H₁₈N₃O₃S

MW 308.37

InChIKey JCEAKJRTCPLXKF-SZJBTRIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.6899

PSA 99.5

MR 90.4957

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.79734

PM7_Total_Energy_ev -3545.57109

PM7_Electronic_Energy_ev -25710.46755

PM7_Dipole_Debye 15.87545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.114

PM7_LUMO_Energy_ev -8.491

PM7_COSMO_Area_square_ang 291.98

PM7_COSMO_Volue_cubic_ang 340.29

PM7_Electron_Affinity_ev 8.491

PM7_Ionization_Energy_ev 12.114

PM7_Energy_Gap_ev 3.623

PM7_Global_Hardness_ev 1.8115

PM7_Global_Softness_ev 0.5520287054926856

PM7_Chemical_Potential_ev -10.3025

PM7_Electronigativity_ev 10.3025

PM7_Back_Donation_Energy_ev -0.452875

PM7_Electrophilicity_ev 29.29657914711565

OPENEYE_Name ~{N}-[(1~{S})-8-hydroxy-1-imidazol-4-ylium-4-yl-tetralin-5-yl]methanesulfonamide

SMILES c1cc(c2c(c1NS(=O)(=O)C)CCCC2[C+]3C=NC=N3)O

Canonical_SMILES Oc1ccc(c2c1[C@H](CCC2)[C@H]1C=NC=N1)NS(=O)(=O)C

InChI 1/C14H15N3O3S/c1-21(19,20)17-11-5-6-13(18)14-9(11)3-2-4-10(14)12-7-15-8-16-12/h5-8,10,17H,2-4H2,1H3/p+1/fC14H16N3O3S/h18H/q+1

InChI_3D 1S/C14H17N3O3S/c1-21(19,20)17-11-5-6-13(18)14-9(11)3-2-4-10(14)12-7-15-8-16-12/h5-8,10,12,17-18H,2-4H2,1H3/t10-,12-/m1/s1

AuxInfo 1/1/N:14,11,10,12,1,2,7,8,3,13,5,9,6,4,16,15,17,20,18,19,21/E:(19,20)/F:m/E:m/CRV:12+1,18-1,21.6/rA:37cCCCCCCCCC+CCCCCNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s3;s10;s11;s4s9s12;;d8s9;d7s8;s5;;;s6;s14s17d18d19;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s20;/rC:-4.9783,1.3904,0;-4.4437,.5386,0;-3.5069,2.3138,0;-2.9734,1.4612,0;-4.5077,2.2734,0;-3.4386,.5698,0;;1.3131,.9519,0;-.3065,.9519,0;-3.0379,3.1971,0;-2.0338,3.2356,0;-1.5004,2.383,0;-1.9711,1.492,0;-7.437,3.6811,0;.5007,1.5426,0;1.0014,0,0;-5.4384,3.7554,0;-6.4006,2.719,0;-6.4749,4.7176,0;-2.9071,-.2772,0;-6.4377,3.7183,0;-5.4779,1.3727,0;-4.6789,.0973,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.9696,3.6924,0;-3.5137,3.3508,0;-1.5705,3.4236,0;-2.139,3.7244,0;-1.1057,2.076,0;-1.1292,2.7181,0;-2.0416,.997,0;-7.4556,4.1808,0;-7.4185,3.1815,0;-7.9367,3.6626,0;-5.2047,4.1974,0;-2.4074,-.2588,0;

Duplicates CHEMBL111372_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111372_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111372_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111372_s0_p7_t0.sdf

Formula	C₁₄H₁₈N₃O₃S
MW	308.37
InChIKey	JCEAKJRTCPLXKF-SZJBTRIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.6899
PSA	99.5
MR	90.4957
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.79734
PM7_Total_Energy_ev	-3545.57109
PM7_Electronic_Energy_ev	-25710.46755
PM7_Dipole_Debye	15.87545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.114
PM7_LUMO_Energy_ev	-8.491
PM7_COSMO_Area_square_ang	291.98
PM7_COSMO_Volue_cubic_ang	340.29
PM7_Electron_Affinity_ev	8.491
PM7_Ionization_Energy_ev	12.114
PM7_Energy_Gap_ev	3.623
PM7_Global_Hardness_ev	1.8115
PM7_Global_Softness_ev	0.5520287054926856
PM7_Chemical_Potential_ev	-10.3025
PM7_Electronigativity_ev	10.3025
PM7_Back_Donation_Energy_ev	-0.452875
PM7_Electrophilicity_ev	29.29657914711565
OPENEYE_Name	~{N}-[(1~{S})-8-hydroxy-1-imidazol-4-ylium-4-yl-tetralin-5-yl]methanesulfonamide
SMILES	c1cc(c2c(c1NS(=O)(=O)C)CCCC2[C+]3C=NC=N3)O
Canonical_SMILES	Oc1ccc(c2c1[C@H](CCC2)[C@H]1C=NC=N1)NS(=O)(=O)C
InChI	1/C14H15N3O3S/c1-21(19,20)17-11-5-6-13(18)14-9(11)3-2-4-10(14)12-7-15-8-16-12/h5-8,10,17H,2-4H2,1H3/p+1/fC14H16N3O3S/h18H/q+1
InChI_3D	1S/C14H17N3O3S/c1-21(19,20)17-11-5-6-13(18)14-9(11)3-2-4-10(14)12-7-15-8-16-12/h5-8,10,12,17-18H,2-4H2,1H3/t10-,12-/m1/s1
AuxInfo	1/1/N:14,11,10,12,1,2,7,8,3,13,5,9,6,4,16,15,17,20,18,19,21/E:(19,20)/F:m/E:m/CRV:12+1,18-1,21.6/rA:37cCCCCCCCCC+CCCCCNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s3;s10;s11;s4s9s12;;d8s9;d7s8;s5;;;s6;s14s17d18d19;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s20;/rC:-4.9783,1.3904,0;-4.4437,.5386,0;-3.5069,2.3138,0;-2.9734,1.4612,0;-4.5077,2.2734,0;-3.4386,.5698,0;;1.3131,.9519,0;-.3065,.9519,0;-3.0379,3.1971,0;-2.0338,3.2356,0;-1.5004,2.383,0;-1.9711,1.492,0;-7.437,3.6811,0;.5007,1.5426,0;1.0014,0,0;-5.4384,3.7554,0;-6.4006,2.719,0;-6.4749,4.7176,0;-2.9071,-.2772,0;-6.4377,3.7183,0;-5.4779,1.3727,0;-4.6789,.0973,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.9696,3.6924,0;-3.5137,3.3508,0;-1.5705,3.4236,0;-2.139,3.7244,0;-1.1057,2.076,0;-1.1292,2.7181,0;-2.0416,.997,0;-7.4556,4.1808,0;-7.4185,3.1815,0;-7.9367,3.6626,0;-5.2047,4.1974,0;-2.4074,-.2588,0;
Duplicates	CHEMBL111372_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111372_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111372_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111372_s0_p7_t0.sdf