CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02096 (2354)

Formula C₁₄H₁₇N₃O₂

MW 259.31

InChIKey ZUYUIKKHHBEVHL-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 1.8485

PSA 81.14

MR 71.6537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.63802

PM7_Total_Energy_ev -3098.0573

PM7_Electronic_Energy_ev -20756.97741

PM7_Dipole_Debye 5.82284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 296.08

PM7_COSMO_Volue_cubic_ang 322.72

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 9.707

PM7_Global_Hardness_ev 4.8535

PM7_Global_Softness_ev 0.2060368806016277

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -1.213375

PM7_Electrophilicity_ev 2.4077871896569487

OPENEYE_Name 1-[(1~{R})-1-(hydroxymethyl)-3-phenyl-propyl]imidazole-4-carboxamide

SMILES c1ccc(cc1)CCC(CO)n2cc(nc2)C(=O)N

Canonical_SMILES OC[C@H](n1cnc(c1)C(=O)N)CCc1ccccc1

InChI 1/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/f/h15H2

InChI_3D 1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,11,12,6,13,7,8,14,9,10,17,15,16,19,18/E:(2,3)(4,5)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s8;s11;;s12s13;d7s9;s6s7s14;s10;d10;s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s17;s17;s19;/rC:5.8149,2.3484,0;5.3187,1.4801,0;5.3161,3.2151,0;4.3135,1.4786,0;4.3109,3.2136,0;;1.6196,0,0;3.8045,2.3453,0;.3065,-.9519,0;-.2824,-1.7601,0;2.8045,2.3438,0;1.8045,2.3422,0;-.1955,2.3392,0;.8045,2.3407,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-1.2767,-1.6543,0;-1.1955,2.3376,0;6.3149,2.3491,0;5.57,1.0478,0;5.5661,3.6481,0;4.0655,1.0444,0;4.0615,3.6469,0;-.4756,.1543,0;2.0953,.1539,0;2.8053,1.8438,0;2.8038,2.8438,0;1.8053,1.8422,0;1.8038,2.8422,0;-.1947,1.8392,0;-.1962,2.8392,0;.8038,2.8407,0;.6204,-2.7271,0;-.1713,-3.0783,0;-1.4448,1.9042,0;

Duplicates DB02096

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02096.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02096.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02096.sdf

Formula	C₁₄H₁₇N₃O₂
MW	259.31
InChIKey	ZUYUIKKHHBEVHL-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	1.8485
PSA	81.14
MR	71.6537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.63802
PM7_Total_Energy_ev	-3098.0573
PM7_Electronic_Energy_ev	-20756.97741
PM7_Dipole_Debye	5.82284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	296.08
PM7_COSMO_Volue_cubic_ang	322.72
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	9.707
PM7_Global_Hardness_ev	4.8535
PM7_Global_Softness_ev	0.2060368806016277
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-1.213375
PM7_Electrophilicity_ev	2.4077871896569487
OPENEYE_Name	1-[(1~{R})-1-(hydroxymethyl)-3-phenyl-propyl]imidazole-4-carboxamide
SMILES	c1ccc(cc1)CCC(CO)n2cc(nc2)C(=O)N
Canonical_SMILES	OC[C@H](n1cnc(c1)C(=O)N)CCc1ccccc1
InChI	1/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/f/h15H2
InChI_3D	1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,11,12,6,13,7,8,14,9,10,17,15,16,19,18/E:(2,3)(4,5)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s8;s11;;s12s13;d7s9;s6s7s14;s10;d10;s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s17;s17;s19;/rC:5.8149,2.3484,0;5.3187,1.4801,0;5.3161,3.2151,0;4.3135,1.4786,0;4.3109,3.2136,0;;1.6196,0,0;3.8045,2.3453,0;.3065,-.9519,0;-.2824,-1.7601,0;2.8045,2.3438,0;1.8045,2.3422,0;-.1955,2.3392,0;.8045,2.3407,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-1.2767,-1.6543,0;-1.1955,2.3376,0;6.3149,2.3491,0;5.57,1.0478,0;5.5661,3.6481,0;4.0655,1.0444,0;4.0615,3.6469,0;-.4756,.1543,0;2.0953,.1539,0;2.8053,1.8438,0;2.8038,2.8438,0;1.8053,1.8422,0;1.8038,2.8422,0;-.1947,1.8392,0;-.1962,2.8392,0;.8038,2.8407,0;.6204,-2.7271,0;-.1713,-3.0783,0;-1.4448,1.9042,0;
Duplicates	DB02096
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02096.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02096.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02096.sdf