CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13614_p7 (11388)

Formula C₁₃H₁₅N₂S

MW 231.33

InChIKey NDNKHWUXXOFHTD-LBLVZVSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.7325

PSA 64.12

MR 78.7544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.30474

PM7_Total_Energy_ev -2342.00499

PM7_Electronic_Energy_ev -15785.72642

PM7_Dipole_Debye 10.95623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.343

PM7_LUMO_Energy_ev -4.152

PM7_COSMO_Area_square_ang 255.41

PM7_COSMO_Volue_cubic_ang 280.59

PM7_Electron_Affinity_ev 4.152

PM7_Ionization_Energy_ev 11.343

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -7.7475

PM7_Electronigativity_ev 7.7475

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 8.347066645807258

OPENEYE_Name 2-[(2-methylbenzothiophen-3-yl)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium

SMILES c1ccc2c(c1)c(c(s2)C)CC3=[NH+]CCN3

Canonical_SMILES Cc1sc2c(c1CC1=[NH]CCN1)cccc2

InChI 1/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)/p+1/fC13H15N2S/h14-15H/q+1

InChI_3D 1S/C13H15N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5,14-15H,6-8H2,1H3

AuxInfo 1/1/N:12,1,2,3,4,10,11,13,8,5,6,7,9,14,15,16/E:(6,7)(14,15)/F:m/E:m/rA:31nCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;s10;s8;s6s9;d9s10;s9s11;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s14;/rC:5.0495,-.4308,0;5.864,.1593,0;4.1371,-.0199,0;5.7662,1.1603,0;4.03,.9744,0;3.216,1.5674,0;4.8455,1.5652,0;3.5286,2.5248,0;1.3131,.9519,0;;-.3065,.9519,0;2.9419,3.3347,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;4.5356,2.5233,0;5.1003,-.9282,0;6.3199,-.046,0;3.7324,-.3134,0;6.1711,1.4536,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.3469,3.628,0;2.537,3.0414,0;2.6486,3.7396,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;1.2948,-.4048,0;

Duplicates DB13614_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p7.sdf

Formula	C₁₃H₁₅N₂S
MW	231.33
InChIKey	NDNKHWUXXOFHTD-LBLVZVSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.7325
PSA	64.12
MR	78.7544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.30474
PM7_Total_Energy_ev	-2342.00499
PM7_Electronic_Energy_ev	-15785.72642
PM7_Dipole_Debye	10.95623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.343
PM7_LUMO_Energy_ev	-4.152
PM7_COSMO_Area_square_ang	255.41
PM7_COSMO_Volue_cubic_ang	280.59
PM7_Electron_Affinity_ev	4.152
PM7_Ionization_Energy_ev	11.343
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-7.7475
PM7_Electronigativity_ev	7.7475
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	8.347066645807258
OPENEYE_Name	2-[(2-methylbenzothiophen-3-yl)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1ccc2c(c1)c(c(s2)C)CC3=[NH+]CCN3
Canonical_SMILES	Cc1sc2c(c1CC1=[NH]CCN1)cccc2
InChI	1/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)/p+1/fC13H15N2S/h14-15H/q+1
InChI_3D	1S/C13H15N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5,14-15H,6-8H2,1H3
AuxInfo	1/1/N:12,1,2,3,4,10,11,13,8,5,6,7,9,14,15,16/E:(6,7)(14,15)/F:m/E:m/rA:31nCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;s10;s8;s6s9;d9s10;s9s11;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s14;/rC:5.0495,-.4308,0;5.864,.1593,0;4.1371,-.0199,0;5.7662,1.1603,0;4.03,.9744,0;3.216,1.5674,0;4.8455,1.5652,0;3.5286,2.5248,0;1.3131,.9519,0;;-.3065,.9519,0;2.9419,3.3347,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;4.5356,2.5233,0;5.1003,-.9282,0;6.3199,-.046,0;3.7324,-.3134,0;6.1711,1.4536,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.3469,3.628,0;2.537,3.0414,0;2.6486,3.7396,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;1.2948,-.4048,0;
Duplicates	DB13614_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p7.sdf