CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03244_p0 (3522)

Formula C₉H₁₆N₄O₂

MW 212.25

InChIKey IAMZCZOWEDXWHW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 1.1089

PSA 94.03

MR 54.7642

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.17632

PM7_Total_Energy_ev -2655.98419

PM7_Electronic_Energy_ev -16396.08202

PM7_Dipole_Debye 5.93563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 250.06

PM7_COSMO_Volue_cubic_ang 266.63

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 9.524

PM7_Global_Hardness_ev 4.762

PM7_Global_Softness_ev 0.20999580008399832

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.1905

PM7_Electrophilicity_ev 2.6649983200335994

OPENEYE_Name (2~{S})-2-[4-(aminomethyl)triazol-1-yl]-4-methyl-pentanoic acid

SMILES c1c(nnn1C(C(=O)O)CC(C)C)CN

Canonical_SMILES NCc1nnn(c1)[C@H](C(=O)O)CC(C)C

InChI 1/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1

AuxInfo 1/1/N:4,5,7,6,1,9,2,8,3,13,10,11,12,14,15/E:(1,2)(14,15)/F:4,5,7,6,1,9,2,8,3,13,10,11,12,15,14/E:(1,2)/rA:31cCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;;;s2;;s3s7;s4s5s7;s2;d10;s1s8s11;s6;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s15;/rC:;.3065,-.9518,0;.8042,2.5908,0;2.8073,.5939,0;3.8058,1.5954,0;-.2823,-1.76,0;1.8058,1.5923,0;.8058,1.5908,0;2.8058,1.5939,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;1.6695,3.0921,0;-.0625,3.0895,0;-.4756,.1543,0;2.3073,.5931,0;3.3073,.5946,0;2.8081,.0939,0;3.8065,1.0954,0;3.805,2.0954,0;4.3058,1.5961,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.8065,1.0923,0;1.805,2.0923,0;.3058,1.59,0;2.805,2.0939,0;-.6684,-3.0253,0;-1.3684,-2.5154,0;-.0633,3.5895,0;

Duplicates DB03244_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p0.sdf

Formula	C₉H₁₆N₄O₂
MW	212.25
InChIKey	IAMZCZOWEDXWHW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	1.1089
PSA	94.03
MR	54.7642
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.17632
PM7_Total_Energy_ev	-2655.98419
PM7_Electronic_Energy_ev	-16396.08202
PM7_Dipole_Debye	5.93563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	250.06
PM7_COSMO_Volue_cubic_ang	266.63
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	9.524
PM7_Global_Hardness_ev	4.762
PM7_Global_Softness_ev	0.20999580008399832
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.1905
PM7_Electrophilicity_ev	2.6649983200335994
OPENEYE_Name	(2~{S})-2-[4-(aminomethyl)triazol-1-yl]-4-methyl-pentanoic acid
SMILES	c1c(nnn1C(C(=O)O)CC(C)C)CN
Canonical_SMILES	NCc1nnn(c1)[C@H](C(=O)O)CC(C)C
InChI	1/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1
AuxInfo	1/1/N:4,5,7,6,1,9,2,8,3,13,10,11,12,14,15/E:(1,2)(14,15)/F:4,5,7,6,1,9,2,8,3,13,10,11,12,15,14/E:(1,2)/rA:31cCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;;;s2;;s3s7;s4s5s7;s2;d10;s1s8s11;s6;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s15;/rC:;.3065,-.9518,0;.8042,2.5908,0;2.8073,.5939,0;3.8058,1.5954,0;-.2823,-1.76,0;1.8058,1.5923,0;.8058,1.5908,0;2.8058,1.5939,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;1.6695,3.0921,0;-.0625,3.0895,0;-.4756,.1543,0;2.3073,.5931,0;3.3073,.5946,0;2.8081,.0939,0;3.8065,1.0954,0;3.805,2.0954,0;4.3058,1.5961,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.8065,1.0923,0;1.805,2.0923,0;.3058,1.59,0;2.805,2.0939,0;-.6684,-3.0253,0;-1.3684,-2.5154,0;-.0633,3.5895,0;
Duplicates	DB03244_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p0.sdf