CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13614_p0 (11387)

Formula C₁₃H₁₄N₂S

MW 230.33

InChIKey NDNKHWUXXOFHTD-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.5183

PSA 52.63

MR 77.7917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.32755

PM7_Total_Energy_ev -2334.45031

PM7_Electronic_Energy_ev -15458.91344

PM7_Dipole_Debye 3.1336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 251.73

PM7_COSMO_Volue_cubic_ang 278.85

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.6261799326642103

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

SMILES c1ccc2c(c1)c(c(s2)C)CC3=NCCN3

Canonical_SMILES Cc1sc2c(c1CC1=NCCN1)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)/f/h14H

InChI_3D 1S/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)

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:12,1,2,3,4,11,10,13,8,5,6,7,9,15,14,16/rA:30nCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/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;/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;

Duplicates DB13614_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p0.sdf

Formula	C₁₃H₁₄N₂S
MW	230.33
InChIKey	NDNKHWUXXOFHTD-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.5183
PSA	52.63
MR	77.7917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.32755
PM7_Total_Energy_ev	-2334.45031
PM7_Electronic_Energy_ev	-15458.91344
PM7_Dipole_Debye	3.1336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	251.73
PM7_COSMO_Volue_cubic_ang	278.85
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.6261799326642103
OPENEYE_Name	2-[(2-methylbenzothiophen-3-yl)methyl]-4,5-dihydro-1~{H}-imidazole
SMILES	c1ccc2c(c1)c(c(s2)C)CC3=NCCN3
Canonical_SMILES	Cc1sc2c(c1CC1=NCCN1)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)/f/h14H
InChI_3D	1S/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)
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:12,1,2,3,4,11,10,13,8,5,6,7,9,15,14,16/rA:30nCCCCCCCCCCCCCNNSHHHHHHHHHHHHHH/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;/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;
Duplicates	DB13614_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13614_p0.sdf