CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109783_s0_p7 (10540)

Formula C₁₄H₂₀N₃O₃S

MW 310.39

InChIKey OQFCXJDXHCDLHX-UWKLQEJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 2.3177

PSA 110.66

MR 91.1641

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.36796

PM7_Total_Energy_ev -3604.63663

PM7_Electronic_Energy_ev -27305.85714

PM7_Dipole_Debye 17.05629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.956

PM7_LUMO_Energy_ev -4.188

PM7_COSMO_Area_square_ang 303.35

PM7_COSMO_Volue_cubic_ang 354.36

PM7_Electron_Affinity_ev 4.188

PM7_Ionization_Energy_ev 11.956

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -8.072

PM7_Electronigativity_ev 8.072

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 8.38789701338826

OPENEYE_Name ~{N}-[(1~{S})-1-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)-6-hydroxy-tetralin-5-yl]methanesulfonamide

SMILES c1cc(c(c2c1C(CCC2)C3=[NH+]CCN3)NS(=O)(=O)C)O

Canonical_SMILES Oc1ccc2c(c1NS(=O)(=O)C)CCC[C@@H]2C1=[NH]CCN1

InChI 1/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/p+1/fC14H20N3O3S/h15-16H/q+1

InChI_3D 1S/C14H20N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,15-18H,2-4,7-8H2,1H3/t11-/m0/s1

AuxInfo 1/1/N:14,9,8,10,1,2,11,12,3,4,13,6,5,7,15,16,17,20,18,19,21/E:(7,8)(15,16)(19,20)/F:m/E:m/CRV:21.6/rA:41cCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s4;s8;s9;;s11;s3s7s10;;d7s11;s7s12;s5;;;s6;s14s17d18d19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s20;s15;/rC:3.7313,.336,0;4.7363,.3039,0;3.2669,1.2279,0;3.8012,2.08,0;4.802,2.0386,0;5.2717,1.1552,0;1.3131,.9519,0;3.3331,2.9637,0;2.329,3.0031,0;1.7947,2.1511,0;;-.3065,.9519,0;2.2646,1.2597,0;7.3331,2.8088,0;1.0014,0,0;.5007,1.5426,0;5.3346,2.885,0;6.2958,1.8477,0;6.3719,3.8462,0;7.0205,1.0916,0;6.3339,2.8469,0;3.4651,-.0872,0;4.971,-.1376,0;3.2652,3.459,0;3.809,3.117,0;1.8659,3.1916,0;2.4346,3.4918,0;1.3998,1.8444,0;1.4239,2.4865,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.3346,.7646,0;7.3141,2.3092,0;7.3522,3.3085,0;7.8328,2.7898,0;.4999,2.0426,0;5.1013,3.3272,0;7.2546,.6498,0;1.2948,-.4048,0;

Duplicates CHEMBL109783_s0_p7;CHEMBL133451_p7;CHEMBL336161_p7;CHEMBL2261346_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p7.sdf

Formula	C₁₄H₂₀N₃O₃S
MW	310.39
InChIKey	OQFCXJDXHCDLHX-UWKLQEJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	2.3177
PSA	110.66
MR	91.1641
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.36796
PM7_Total_Energy_ev	-3604.63663
PM7_Electronic_Energy_ev	-27305.85714
PM7_Dipole_Debye	17.05629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.956
PM7_LUMO_Energy_ev	-4.188
PM7_COSMO_Area_square_ang	303.35
PM7_COSMO_Volue_cubic_ang	354.36
PM7_Electron_Affinity_ev	4.188
PM7_Ionization_Energy_ev	11.956
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-8.072
PM7_Electronigativity_ev	8.072
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	8.38789701338826
OPENEYE_Name	~{N}-[(1~{S})-1-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)-6-hydroxy-tetralin-5-yl]methanesulfonamide
SMILES	c1cc(c(c2c1C(CCC2)C3=[NH+]CCN3)NS(=O)(=O)C)O
Canonical_SMILES	Oc1ccc2c(c1NS(=O)(=O)C)CCC[C@@H]2C1=[NH]CCN1
InChI	1/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/p+1/fC14H20N3O3S/h15-16H/q+1
InChI_3D	1S/C14H20N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,15-18H,2-4,7-8H2,1H3/t11-/m0/s1
AuxInfo	1/1/N:14,9,8,10,1,2,11,12,3,4,13,6,5,7,15,16,17,20,18,19,21/E:(7,8)(15,16)(19,20)/F:m/E:m/CRV:21.6/rA:41cCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s4;s8;s9;;s11;s3s7s10;;d7s11;s7s12;s5;;;s6;s14s17d18d19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s20;s15;/rC:3.7313,.336,0;4.7363,.3039,0;3.2669,1.2279,0;3.8012,2.08,0;4.802,2.0386,0;5.2717,1.1552,0;1.3131,.9519,0;3.3331,2.9637,0;2.329,3.0031,0;1.7947,2.1511,0;;-.3065,.9519,0;2.2646,1.2597,0;7.3331,2.8088,0;1.0014,0,0;.5007,1.5426,0;5.3346,2.885,0;6.2958,1.8477,0;6.3719,3.8462,0;7.0205,1.0916,0;6.3339,2.8469,0;3.4651,-.0872,0;4.971,-.1376,0;3.2652,3.459,0;3.809,3.117,0;1.8659,3.1916,0;2.4346,3.4918,0;1.3998,1.8444,0;1.4239,2.4865,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.3346,.7646,0;7.3141,2.3092,0;7.3522,3.3085,0;7.8328,2.7898,0;.4999,2.0426,0;5.1013,3.3272,0;7.2546,.6498,0;1.2948,-.4048,0;
Duplicates	CHEMBL109783_s0_p7;CHEMBL133451_p7;CHEMBL336161_p7;CHEMBL2261346_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109783_s0_p7.sdf