CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108971 (9603)

Formula C₁₃H₁₈N₄O₃S₂

MW 342.43

InChIKey NBKDQESIWDNDOT-NLMIROKBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.1945

PSA 151.66

MR 81.8771

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.64009

PM7_Total_Energy_ev -3823.41817

PM7_Electronic_Energy_ev -28066.05183

PM7_Dipole_Debye 5.44261

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -1.874

PM7_COSMO_Area_square_ang 316.34

PM7_COSMO_Volue_cubic_ang 360.17

PM7_Electron_Affinity_ev 1.874

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -5.9465

PM7_Electronigativity_ev 5.9465

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 4.341419551872314

OPENEYE_Name ~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide

SMILES c1(nnc(s1)S(=O)(=O)N)NC(=O)C23CC4CC(C2)CC(C4)C3

Canonical_SMILES O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/f/h15H,14H2

InChI_3D 1S/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/t7-,8+,9-,13-

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,3,1,2,13,16,17,14,15,18,19,20,21,22/E:(1,2,3)(4,5,6)(7,8,9)(19,20)/F:m/E:m/CRV:22.6/rA:40nCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s5s7;s4s6s8;s5s6s9;s3s7s8s9;d1;d2s14;;s1s3;d3;;;s1s2;s2s16d19d20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s16;s17;/rC:;-1.6198,0,0;1.1608,1.2855,0;4.8711,.6626,0;4.2792,2.6351,0;3.7475,2.1613,0;3.1764,1.1886,0;2.7433,.8048,0;2.1651,2.6596,0;4.2375,1.5662,0;3.7378,1.1614,0;3.1881,3.0118,0;2.1123,1.5932,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;.4186,1.9557,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;-2.571,.3086,0;5.3531,.7957,0;4.8349,.1639,0;4.3954,3.1215,0;4.7745,2.567,0;4.0551,2.5556,0;4.2195,1.9964,0;3.4711,.7847,0;2.8731,.7911,0;2.9628,.3556,0;2.321,.5372,0;1.6666,2.6209,0;2.0635,3.1492,0;4.7172,1.7074,0;3.7202,.6617,0;3.1883,3.5118,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;

Duplicates CHEMBL108971;CHEMBL1209038

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108971.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108971.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108971.sdf

Formula	C₁₃H₁₈N₄O₃S₂
MW	342.43
InChIKey	NBKDQESIWDNDOT-NLMIROKBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.1945
PSA	151.66
MR	81.8771
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.64009
PM7_Total_Energy_ev	-3823.41817
PM7_Electronic_Energy_ev	-28066.05183
PM7_Dipole_Debye	5.44261
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-1.874
PM7_COSMO_Area_square_ang	316.34
PM7_COSMO_Volue_cubic_ang	360.17
PM7_Electron_Affinity_ev	1.874
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-5.9465
PM7_Electronigativity_ev	5.9465
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	4.341419551872314
OPENEYE_Name	~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
SMILES	c1(nnc(s1)S(=O)(=O)N)NC(=O)C23CC4CC(C2)CC(C4)C3
Canonical_SMILES	O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/f/h15H,14H2
InChI_3D	1S/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/t7-,8+,9-,13-
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,3,1,2,13,16,17,14,15,18,19,20,21,22/E:(1,2,3)(4,5,6)(7,8,9)(19,20)/F:m/E:m/CRV:22.6/rA:40nCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s5s7;s4s6s8;s5s6s9;s3s7s8s9;d1;d2s14;;s1s3;d3;;;s1s2;s2s16d19d20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s16;s17;/rC:;-1.6198,0,0;1.1608,1.2855,0;4.8711,.6626,0;4.2792,2.6351,0;3.7475,2.1613,0;3.1764,1.1886,0;2.7433,.8048,0;2.1651,2.6596,0;4.2375,1.5662,0;3.7378,1.1614,0;3.1881,3.0118,0;2.1123,1.5932,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;.4186,1.9557,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;-2.571,.3086,0;5.3531,.7957,0;4.8349,.1639,0;4.3954,3.1215,0;4.7745,2.567,0;4.0551,2.5556,0;4.2195,1.9964,0;3.4711,.7847,0;2.8731,.7911,0;2.9628,.3556,0;2.321,.5372,0;1.6666,2.6209,0;2.0635,3.1492,0;4.7172,1.7074,0;3.7202,.6617,0;3.1883,3.5118,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;
Duplicates	CHEMBL108971;CHEMBL1209038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108971.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108971.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108971.sdf