CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102422_p7 (2572)

Formula C₁₈H₂₀N₃S

MW 310.44

InChIKey DXQOCVNILLZYJE-CWMDRITNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 2.8571

PSA 50.5

MR 97.4247

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.60887

PM7_Total_Energy_ev -3208.4219

PM7_Electronic_Energy_ev -25042.44253

PM7_Dipole_Debye 21.99535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.063

PM7_LUMO_Energy_ev -4.197

PM7_COSMO_Area_square_ang 334.93

PM7_COSMO_Volue_cubic_ang 375.98

PM7_Electron_Affinity_ev 4.197

PM7_Ionization_Energy_ev 10.063

PM7_Energy_Gap_ev 5.866

PM7_Global_Hardness_ev 2.933

PM7_Global_Softness_ev 0.34094783498124787

PM7_Chemical_Potential_ev -7.13

PM7_Electronigativity_ev 7.13

PM7_Back_Donation_Energy_ev -0.73325

PM7_Electrophilicity_ev 8.6663654960791

OPENEYE_Name 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)ethyl]ammonium

SMILES c1ccc2c(c1)-c3c4c(ccc(c4S2)C)n(n3)CC[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC18H20N3S/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHH/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;s21;/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;7.1993,3.9055,0;7.2097,5.3197,0;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;6.8431,3.5545,0;7.5555,4.2564,0;7.5502,3.5493,0;7.5607,4.9635,0;6.8588,5.6758,0;7.5659,5.6706,0;5.4237,2.8579,0;4.7219,3.5702,0;6.1361,3.5598,0;5.4342,4.2721,0;6.1465,4.9739,0;

Duplicates CHEMBL102422_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p7.sdf

Formula	C₁₈H₂₀N₃S
MW	310.44
InChIKey	DXQOCVNILLZYJE-CWMDRITNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	2.8571
PSA	50.5
MR	97.4247
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.60887
PM7_Total_Energy_ev	-3208.4219
PM7_Electronic_Energy_ev	-25042.44253
PM7_Dipole_Debye	21.99535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.063
PM7_LUMO_Energy_ev	-4.197
PM7_COSMO_Area_square_ang	334.93
PM7_COSMO_Volue_cubic_ang	375.98
PM7_Electron_Affinity_ev	4.197
PM7_Ionization_Energy_ev	10.063
PM7_Energy_Gap_ev	5.866
PM7_Global_Hardness_ev	2.933
PM7_Global_Softness_ev	0.34094783498124787
PM7_Chemical_Potential_ev	-7.13
PM7_Electronigativity_ev	7.13
PM7_Back_Donation_Energy_ev	-0.73325
PM7_Electrophilicity_ev	8.6663654960791
OPENEYE_Name	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)ethyl]ammonium
SMILES	c1ccc2c(c1)-c3c4c(ccc(c4S2)C)n(n3)CC[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC18H20N3S/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHH/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;s21;/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;7.1993,3.9055,0;7.2097,5.3197,0;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;6.8431,3.5545,0;7.5555,4.2564,0;7.5502,3.5493,0;7.5607,4.9635,0;6.8588,5.6758,0;7.5659,5.6706,0;5.4237,2.8579,0;4.7219,3.5702,0;6.1361,3.5598,0;5.4342,4.2721,0;6.1465,4.9739,0;
Duplicates	CHEMBL102422_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102422_p7.sdf