CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03244_p7 (3523)

Formula C₉H₁₆N₄O₂

MW 212.25

InChIKey IAMZCZOWEDXWHW-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

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 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP -0.3082

PSA 95.65

MR 56.0219

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.57179

PM7_Total_Energy_ev -2653.6974

PM7_Electronic_Energy_ev -17256.87838

PM7_Dipole_Debye 5.58689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.728

PM7_LUMO_Energy_ev -1.163

PM7_COSMO_Area_square_ang 230.67

PM7_COSMO_Volue_cubic_ang 258.23

PM7_Electron_Affinity_ev 1.163

PM7_Ionization_Energy_ev 9.728

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -5.4455

PM7_Electronigativity_ev 5.4455

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 3.462168155283129

OPENEYE_Name (2~{S})-2-[4-(azaniumylmethyl)triazol-1-yl]-4-methyl-pentanoate

SMILES c1c(nnn1C(C(=O)[O-])CC(C)C)C[NH3+]

Canonical_SMILES [NH3+]Cc1nnn(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/h10H

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)/p+1/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:m/E:m/rA:31cCCCCCCCCCNNNN+OO-HHHHHHHHHHHHHHHH/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;s13;/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;-.4671,-2.8627,0;-1.2753,-2.2739,0;-1.1656,-2.9724,0;

Duplicates DB03244_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p7.sdf

Formula	C₉H₁₆N₄O₂
MW	212.25
InChIKey	IAMZCZOWEDXWHW-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
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	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	-0.3082
PSA	95.65
MR	56.0219
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.57179
PM7_Total_Energy_ev	-2653.6974
PM7_Electronic_Energy_ev	-17256.87838
PM7_Dipole_Debye	5.58689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.728
PM7_LUMO_Energy_ev	-1.163
PM7_COSMO_Area_square_ang	230.67
PM7_COSMO_Volue_cubic_ang	258.23
PM7_Electron_Affinity_ev	1.163
PM7_Ionization_Energy_ev	9.728
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-5.4455
PM7_Electronigativity_ev	5.4455
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	3.462168155283129
OPENEYE_Name	(2~{S})-2-[4-(azaniumylmethyl)triazol-1-yl]-4-methyl-pentanoate
SMILES	c1c(nnn1C(C(=O)[O-])CC(C)C)C[NH3+]
Canonical_SMILES	[NH3+]Cc1nnn(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/h10H
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)/p+1/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:m/E:m/rA:31cCCCCCCCCCNNNN+OO-HHHHHHHHHHHHHHHH/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;s13;/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;-.4671,-2.8627,0;-1.2753,-2.2739,0;-1.1656,-2.9724,0;
Duplicates	DB03244_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03244_p7.sdf