CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102422_p0 (2571)

Formula C₁₈H₁₉N₃S

MW 309.43

InChIKey DXQOCVNILLZYJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.2742

PSA 49.3

MR 96.167

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.83528

PM7_Total_Energy_ev -3201.5027

PM7_Electronic_Energy_ev -24725.92636

PM7_Dipole_Debye 3.25065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.814

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 330.08

PM7_COSMO_Volue_cubic_ang 373.52

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 7.814

PM7_Energy_Gap_ev 7.148

PM7_Global_Hardness_ev 3.574

PM7_Global_Softness_ev 0.27979854504756574

PM7_Chemical_Potential_ev -4.24

PM7_Electronigativity_ev 4.24

PM7_Back_Donation_Energy_ev -0.8935

PM7_Electrophilicity_ev 2.515053161723559

OPENEYE_Name ~{N},~{N}-dimethyl-2-(10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine

SMILES c1ccc2c(c1)-c3c4c(ccc(c4S2)C)n(n3)CCN(C)C

Canonical_SMILES CN(CCn1nc2c3c1ccc(c3sc1c2cccc1)C)C

InChI 1/C18H19N3S/c1-12-8-9-14-16-17(19-21(14)11-10-20(2)3)13-6-4-5-7-15(13)22-18(12)16/h4-9H,10-11H2,1-3H3

InChI_3D 1S/C18H19N3S/c1-12-8-9-14-16-17(19-21(14)11-10-20(2)3)13-6-4-5-7-15(13)22-18(12)16/h4-9H,10-11H2,1-3H3

AuxInfo 1/0/N:14,15,16,1,2,3,6,4,5,18,17,9,8,10,11,7,13,12,19,21,20,22/E:(2,3)/rA:41nCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4;s5d7;d6s8;s7d9;s7s8;s9;;;;s17;d13;s10s17s19;s15s16s18;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;5.2226,1.0098,0;.8691,-.4983,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;2.6048,1.5144,0;4.3472,-1.5018,0;6.2458,5.5856,0;7.4614,4.3518,0;5.0728,3.2141,0;5.7851,3.9159,0;2.6058,2.5232,0;4.3605,2.5122,0;6.4974,4.6178,0;2.6073,-.4996,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;4.8472,-1.5023,0;3.8472,-1.5013,0;4.3467,-2.0018,0;6.7297,5.7114,0;5.7619,5.4598,0;6.1199,6.0695,0;7.5944,4.8338,0;7.3285,3.8698,0;7.9434,4.2189,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;

Duplicates CHEMBL102422_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p0.sdf

Formula	C₁₈H₁₉N₃S
MW	309.43
InChIKey	DXQOCVNILLZYJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.2742
PSA	49.3
MR	96.167
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.83528
PM7_Total_Energy_ev	-3201.5027
PM7_Electronic_Energy_ev	-24725.92636
PM7_Dipole_Debye	3.25065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.814
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	330.08
PM7_COSMO_Volue_cubic_ang	373.52
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	7.814
PM7_Energy_Gap_ev	7.148
PM7_Global_Hardness_ev	3.574
PM7_Global_Softness_ev	0.27979854504756574
PM7_Chemical_Potential_ev	-4.24
PM7_Electronigativity_ev	4.24
PM7_Back_Donation_Energy_ev	-0.8935
PM7_Electrophilicity_ev	2.515053161723559
OPENEYE_Name	~{N},~{N}-dimethyl-2-(10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine
SMILES	c1ccc2c(c1)-c3c4c(ccc(c4S2)C)n(n3)CCN(C)C
Canonical_SMILES	CN(CCn1nc2c3c1ccc(c3sc1c2cccc1)C)C
InChI	1/C18H19N3S/c1-12-8-9-14-16-17(19-21(14)11-10-20(2)3)13-6-4-5-7-15(13)22-18(12)16/h4-9H,10-11H2,1-3H3
InChI_3D	1S/C18H19N3S/c1-12-8-9-14-16-17(19-21(14)11-10-20(2)3)13-6-4-5-7-15(13)22-18(12)16/h4-9H,10-11H2,1-3H3
AuxInfo	1/0/N:14,15,16,1,2,3,6,4,5,18,17,9,8,10,11,7,13,12,19,21,20,22/E:(2,3)/rA:41nCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4;s5d7;d6s8;s7d9;s7s8;s9;;;;s17;d13;s10s17s19;s15s16s18;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:0,1.007,0;;.8691,1.5157,0;5.223,.0004,0;5.2226,1.0098,0;.8691,-.4983,0;3.4778,1.0036,0;1.7382,1.007,0;4.3482,-.5018,0;4.3519,1.5015,0;1.7395,0,0;3.4786,-.0002,0;2.6048,1.5144,0;4.3472,-1.5018,0;6.2458,5.5856,0;7.4614,4.3518,0;5.0728,3.2141,0;5.7851,3.9159,0;2.6058,2.5232,0;4.3605,2.5122,0;6.4974,4.6178,0;2.6073,-.4996,0;-.4338,1.2557,0;-.4326,-.2507,0;.8691,2.0157,0;5.6558,-.25,0;5.6544,1.2619,0;.8689,-.9983,0;4.8472,-1.5023,0;3.8472,-1.5013,0;4.3467,-2.0018,0;6.7297,5.7114,0;5.7619,5.4598,0;6.1199,6.0695,0;7.5944,4.8338,0;7.3285,3.8698,0;7.9434,4.2189,0;5.4237,2.8579,0;4.7219,3.5702,0;5.4342,4.2721,0;6.1361,3.5598,0;
Duplicates	CHEMBL102422_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p0.sdf