CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110976_s0_p7_t0 (11888)

Formula C₁₅H₂₀N₃O₃S

MW 322.4

InChIKey ZMMNRPMWKAAGOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 1.9929

PSA 88.5

MR 94.9647

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.40644

PM7_Total_Energy_ev -3694.87073

PM7_Electronic_Energy_ev -27980.25297

PM7_Dipole_Debye 14.50725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.193

PM7_LUMO_Energy_ev -8.537

PM7_COSMO_Area_square_ang 308.34

PM7_COSMO_Volue_cubic_ang 366.75

PM7_Electron_Affinity_ev 8.537

PM7_Ionization_Energy_ev 12.193

PM7_Energy_Gap_ev 3.656

PM7_Global_Hardness_ev 1.828

PM7_Global_Softness_ev 0.5470459518599562

PM7_Chemical_Potential_ev -10.365

PM7_Electronigativity_ev 10.365

PM7_Back_Donation_Energy_ev -0.457

PM7_Electrophilicity_ev 29.385455415754922

OPENEYE_Name ~{N}-[(1~{S})-1-imidazol-4-ylium-4-yl-6-methoxy-tetralin-5-yl]methanesulfonamide

SMILES c1cc(c(c2c1C(CCC2)[C+]3C=NC=N3)NS(=O)(=O)C)OC

Canonical_SMILES COc1ccc2c(c1NS(=O)(=O)C)CCC[C@@H]2[C@@H]1C=NC=N1

InChI 1/C15H18N3O3S/c1-21-14-7-6-10-11(13-8-16-9-17-13)4-3-5-12(10)15(14)18-22(2,19)20/h6-9,11,18H,3-5H2,1-2H3/q+1

InChI_3D 1S/C15H19N3O3S/c1-21-14-7-6-10-11(13-8-16-9-17-13)4-3-5-12(10)15(14)18-22(2,19)20/h6-9,11,13,18H,3-5H2,1-2H3/t11-,13-/m0/s1

AuxInfo 1/0/N:14,15,11,12,10,1,2,7,8,3,13,4,9,6,5,17,16,18,19,20,21,22/E:(19,20)/CRV:13+1,22.6/rA:40cCCCCCCCCC+CCCCCCNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;s7;s4;s10;s11;s3s9s12;;;d8s9;d7s8;s5;;;s6s14;s15s18d19d20;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s18;/rC:-3.4386,.5698,0;-4.4437,.5386,0;-2.9734,1.4612,0;-3.5069,2.3138,0;-4.5077,2.2734,0;-4.9783,1.3904,0;;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;-6.4467,.4719,0;-7.437,3.6811,0;.5007,1.5426,0;1.0014,0,0;-5.4384,3.7554,0;-6.4748,4.7176,0;-6.4006,2.719,0;-5.9776,1.355,0;-6.4377,3.7183,0;-3.1729,.1463,0;-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;-6.8883,.7064,0;-6.0051,.2373,0;-6.6812,.0303,0;-7.4185,3.1815,0;-7.4556,4.1808,0;-7.9367,3.6626,0;-5.2047,4.1974,0;

Duplicates CHEMBL110976_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110976_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110976_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110976_s0_p7_t0.sdf

Formula	C₁₅H₂₀N₃O₃S
MW	322.4
InChIKey	ZMMNRPMWKAAGOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	1.9929
PSA	88.5
MR	94.9647
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.40644
PM7_Total_Energy_ev	-3694.87073
PM7_Electronic_Energy_ev	-27980.25297
PM7_Dipole_Debye	14.50725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.193
PM7_LUMO_Energy_ev	-8.537
PM7_COSMO_Area_square_ang	308.34
PM7_COSMO_Volue_cubic_ang	366.75
PM7_Electron_Affinity_ev	8.537
PM7_Ionization_Energy_ev	12.193
PM7_Energy_Gap_ev	3.656
PM7_Global_Hardness_ev	1.828
PM7_Global_Softness_ev	0.5470459518599562
PM7_Chemical_Potential_ev	-10.365
PM7_Electronigativity_ev	10.365
PM7_Back_Donation_Energy_ev	-0.457
PM7_Electrophilicity_ev	29.385455415754922
OPENEYE_Name	~{N}-[(1~{S})-1-imidazol-4-ylium-4-yl-6-methoxy-tetralin-5-yl]methanesulfonamide
SMILES	c1cc(c(c2c1C(CCC2)[C+]3C=NC=N3)NS(=O)(=O)C)OC
Canonical_SMILES	COc1ccc2c(c1NS(=O)(=O)C)CCC[C@@H]2[C@@H]1C=NC=N1
InChI	1/C15H18N3O3S/c1-21-14-7-6-10-11(13-8-16-9-17-13)4-3-5-12(10)15(14)18-22(2,19)20/h6-9,11,18H,3-5H2,1-2H3/q+1
InChI_3D	1S/C15H19N3O3S/c1-21-14-7-6-10-11(13-8-16-9-17-13)4-3-5-12(10)15(14)18-22(2,19)20/h6-9,11,13,18H,3-5H2,1-2H3/t11-,13-/m0/s1
AuxInfo	1/0/N:14,15,11,12,10,1,2,7,8,3,13,4,9,6,5,17,16,18,19,20,21,22/E:(19,20)/CRV:13+1,22.6/rA:40cCCCCCCCCC+CCCCCCNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;s7;s4;s10;s11;s3s9s12;;;d8s9;d7s8;s5;;;s6s14;s15s18d19d20;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s18;/rC:-3.4386,.5698,0;-4.4437,.5386,0;-2.9734,1.4612,0;-3.5069,2.3138,0;-4.5077,2.2734,0;-4.9783,1.3904,0;;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;-6.4467,.4719,0;-7.437,3.6811,0;.5007,1.5426,0;1.0014,0,0;-5.4384,3.7554,0;-6.4748,4.7176,0;-6.4006,2.719,0;-5.9776,1.355,0;-6.4377,3.7183,0;-3.1729,.1463,0;-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;-6.8883,.7064,0;-6.0051,.2373,0;-6.6812,.0303,0;-7.4185,3.1815,0;-7.4556,4.1808,0;-7.9367,3.6626,0;-5.2047,4.1974,0;
Duplicates	CHEMBL110976_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110976_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110976_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110976_s0_p7_t0.sdf