CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00633_t1 (696)

Formula C₁₃H₁₆N₂

MW 200.28

InChIKey CUHVIMMYOGQXCV-YAQRNVERNA-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 33.36388

PM7_Total_Energy_ev -2185.01943

PM7_Electronic_Energy_ev -14482.77353

PM7_Dipole_Debye 4.57472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev 0.05

PM7_COSMO_Area_square_ang 240.71

PM7_COSMO_Volue_cubic_ang 267.6

PM7_Electron_Affinity_ev -0.05

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 9.305

PM7_Global_Hardness_ev 4.6525

PM7_Global_Softness_ev 0.21493820526598603

PM7_Chemical_Potential_ev -4.6025

PM7_Electronigativity_ev 4.6025

PM7_Back_Donation_Energy_ev -1.163125

PM7_Electrophilicity_ev 2.2765186727565823

OPENEYE_Name 5-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole

SMILES c1cc(c(c(c1)C(c2cnc[nH]2)C)C)C

Canonical_SMILES Cc1cccc(c1C)[C@@H](c1cnc[nH]1)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/h15H

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;s5s9;s4d5;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:-4.7933,3.3246,0;-5.5401,2.6596,0;-3.8421,3.0159,0;;1.3131,.9519,0;-5.3336,1.6758,0;-3.6356,2.0322,0;-4.3803,1.3571,0;-.3065,.9519,0;-6.0804,1.0108,0;-4.1749,.3784,0;-1.6624,2.4432,0;-1.9711,1.492,0;.5007,1.5426,0;1.0014,0,0;-4.896,3.814,0;-6.015,2.816,0;-3.4701,3.3501,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.413,1.3842,0;-5.7479,.6374,0;-6.4539,.6783,0;-4.6643,.2757,0;-3.6856,.4811,0;-4.0722,-.1109,0;-2.138,2.5975,0;-1.1868,2.2889,0;-1.5081,2.9188,0;-2.1254,1.0165,0;.4999,2.0426,0;

Duplicates DB00633_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t1.sdf

Formula	C₁₃H₁₆N₂
MW	200.28
InChIKey	CUHVIMMYOGQXCV-YAQRNVERNA-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	33.36388
PM7_Total_Energy_ev	-2185.01943
PM7_Electronic_Energy_ev	-14482.77353
PM7_Dipole_Debye	4.57472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	0.05
PM7_COSMO_Area_square_ang	240.71
PM7_COSMO_Volue_cubic_ang	267.6
PM7_Electron_Affinity_ev	-0.05
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	9.305
PM7_Global_Hardness_ev	4.6525
PM7_Global_Softness_ev	0.21493820526598603
PM7_Chemical_Potential_ev	-4.6025
PM7_Electronigativity_ev	4.6025
PM7_Back_Donation_Energy_ev	-1.163125
PM7_Electrophilicity_ev	2.2765186727565823
OPENEYE_Name	5-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole
SMILES	c1cc(c(c(c1)C(c2cnc[nH]2)C)C)C
Canonical_SMILES	Cc1cccc(c1C)[C@@H](c1cnc[nH]1)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/h15H
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;s5s9;s4d5;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:-4.7933,3.3246,0;-5.5401,2.6596,0;-3.8421,3.0159,0;;1.3131,.9519,0;-5.3336,1.6758,0;-3.6356,2.0322,0;-4.3803,1.3571,0;-.3065,.9519,0;-6.0804,1.0108,0;-4.1749,.3784,0;-1.6624,2.4432,0;-1.9711,1.492,0;.5007,1.5426,0;1.0014,0,0;-4.896,3.814,0;-6.015,2.816,0;-3.4701,3.3501,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.413,1.3842,0;-5.7479,.6374,0;-6.4539,.6783,0;-4.6643,.2757,0;-3.6856,.4811,0;-4.0722,-.1109,0;-2.138,2.5975,0;-1.1868,2.2889,0;-1.5081,2.9188,0;-2.1254,1.0165,0;.4999,2.0426,0;
Duplicates	DB00633_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00633_t1.sdf