CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00633_t0 (695)

Formula C₁₃H₁₆N₂

MW 200.28

InChIKey CUHVIMMYOGQXCV-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.1783

PSA 28.68

MR 62.7797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.32491

PM7_Total_Energy_ev -2184.94196

PM7_Electronic_Energy_ev -14437.887

PM7_Dipole_Debye 4.04975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev 0.515

PM7_COSMO_Area_square_ang 241.44

PM7_COSMO_Volue_cubic_ang 265.78

PM7_Electron_Affinity_ev -0.515

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 9.497

PM7_Global_Hardness_ev 4.7485

PM7_Global_Softness_ev 0.21059281878487943

PM7_Chemical_Potential_ev -4.2335

PM7_Electronigativity_ev 4.2335

PM7_Back_Donation_Energy_ev -1.187125

PM7_Electrophilicity_ev 1.8871772401811098

OPENEYE_Name 4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole

SMILES c1cc(c(c(c1)C(c2c[nH]cn2)C)C)C

Canonical_SMILES Cc1cccc(c1C)[C@@H](c1c[nH]cn1)C

InChI 1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1

AuxInfo 1/1/N:10,11,12,1,2,3,4,5,6,8,13,7,9,15,14/F:m/rA:31cCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d6s7;d4;s6;s8;;s7s9s12;d5s9;s4s5;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;/rC:-2.4594,-3.2673,0;-2.0592,-4.1837,0;-1.8705,-2.459,0;;1.6196,0,0;-1.06,-4.2931,0;-.8712,-2.5684,0;-.4609,-3.486,0;.3065,-.9519,0;-.6598,-5.2095,0;.5332,-3.5947,0;-1.0906,-1.1713,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-2.9564,-3.2129,0;-2.3554,-4.5865,0;-2.0725,-2.0017,0;-.4756,.1543,0;2.0953,.1539,0;-1.1181,-5.4096,0;-.2016,-5.0095,0;-.4598,-5.6678,0;.4788,-4.0918,0;.5876,-3.0977,0;1.0302,-3.6491,0;-1.385,-1.5754,0;-.7962,-.7672,0;-1.4947,-.8768,0;.1218,-2.0546,0;.8064,1.0907,0;

Duplicates DB00633_t0;DB11428_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t0.sdf

Formula	C₁₃H₁₆N₂
MW	200.28
InChIKey	CUHVIMMYOGQXCV-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.1783
PSA	28.68
MR	62.7797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.32491
PM7_Total_Energy_ev	-2184.94196
PM7_Electronic_Energy_ev	-14437.887
PM7_Dipole_Debye	4.04975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	0.515
PM7_COSMO_Area_square_ang	241.44
PM7_COSMO_Volue_cubic_ang	265.78
PM7_Electron_Affinity_ev	-0.515
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	9.497
PM7_Global_Hardness_ev	4.7485
PM7_Global_Softness_ev	0.21059281878487943
PM7_Chemical_Potential_ev	-4.2335
PM7_Electronigativity_ev	4.2335
PM7_Back_Donation_Energy_ev	-1.187125
PM7_Electrophilicity_ev	1.8871772401811098
OPENEYE_Name	4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole
SMILES	c1cc(c(c(c1)C(c2c[nH]cn2)C)C)C
Canonical_SMILES	Cc1cccc(c1C)[C@@H](c1c[nH]cn1)C
InChI	1/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
AuxInfo	1/1/N:10,11,12,1,2,3,4,5,6,8,13,7,9,15,14/F:m/rA:31cCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d6s7;d4;s6;s8;;s7s9s12;d5s9;s4s5;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;/rC:-2.4594,-3.2673,0;-2.0592,-4.1837,0;-1.8705,-2.459,0;;1.6196,0,0;-1.06,-4.2931,0;-.8712,-2.5684,0;-.4609,-3.486,0;.3065,-.9519,0;-.6598,-5.2095,0;.5332,-3.5947,0;-1.0906,-1.1713,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-2.9564,-3.2129,0;-2.3554,-4.5865,0;-2.0725,-2.0017,0;-.4756,.1543,0;2.0953,.1539,0;-1.1181,-5.4096,0;-.2016,-5.0095,0;-.4598,-5.6678,0;.4788,-4.0918,0;.5876,-3.0977,0;1.0302,-3.6491,0;-1.385,-1.5754,0;-.7962,-.7672,0;-1.4947,-.8768,0;.1218,-2.0546,0;.8064,1.0907,0;
Duplicates	DB00633_t0;DB11428_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t0.sdf