CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03892_p0_t0 (4188)

Formula C₉H₁₉N₄O₂

MW 215.27

InChIKey ZPQWZDPOLXVMOU-HXHKWPNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.03

logP 1.2745

PSA 125.22

MR 59.539

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.45522

PM7_Total_Energy_ev -2691.04443

PM7_Electronic_Energy_ev -16010.70694

PM7_Dipole_Debye 12.07199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.564

PM7_LUMO_Energy_ev -4.006

PM7_COSMO_Area_square_ang 274.24

PM7_COSMO_Volue_cubic_ang 281.65

PM7_Electron_Affinity_ev 4.006

PM7_Ionization_Energy_ev 12.564

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -8.285

PM7_Electronigativity_ev 8.285

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 8.020708693620005

OPENEYE_Name (~{E})-[(allylamino)-amino-methylene]-[(4~{S})-4-amino-4-carboxy-butyl]ammonium

SMILES C=CCNC(=[NH+]CCCC(C(=O)O)N)N

Canonical_SMILES N/C(=[NH]CCC[C@@H](C(=O)O)N)/NCC=C

InChI 1/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/fC9H19N4O2/h12-14H,11H2/q+1

InChI_3D 1S/C9H19N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7,12-13H,1,3-6,10-11H2,(H,14,15)/b13-9+/t7-/m0/s1

AuxInfo 1/1/N:1,2,6,7,5,8,9,3,4,11,10,12,13,14,15/E:(14,15)/F:1,2,6,7,5,8,9,3,4,11,10,12,13,15,14/rA:34cCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;s6;s6;s3s7;s4;s9;s4s5;w4s8;d3;s3;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s15;/rC:;1,0,0;6,2.4641,0;1.5,2.5981,0;1.5,.866,0;4,3.4641,0;5,3.4641,0;3,3.4641,0;6,3.4641,0;.5,2.5981,0;7,3.4641,0;2,1.7321,0;2,3.4641,0;6.866,1.9641,0;5.134,1.9641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;4,3.9641,0;4,2.9641,0;5,2.9641,0;5,3.9641,0;3,3.9641,0;3,2.9641,0;6,3.9641,0;.25,3.0311,0;.25,2.1651,0;7.25,3.0311,0;7.25,3.8971,0;2.5,1.7321,0;1.75,3.8971,0;5.134,1.4641,0;

Duplicates DB03892_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t0.sdf

Formula	C₉H₁₉N₄O₂
MW	215.27
InChIKey	ZPQWZDPOLXVMOU-HXHKWPNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.03
logP	1.2745
PSA	125.22
MR	59.539
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.45522
PM7_Total_Energy_ev	-2691.04443
PM7_Electronic_Energy_ev	-16010.70694
PM7_Dipole_Debye	12.07199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.564
PM7_LUMO_Energy_ev	-4.006
PM7_COSMO_Area_square_ang	274.24
PM7_COSMO_Volue_cubic_ang	281.65
PM7_Electron_Affinity_ev	4.006
PM7_Ionization_Energy_ev	12.564
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-8.285
PM7_Electronigativity_ev	8.285
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	8.020708693620005
OPENEYE_Name	(~{E})-[(allylamino)-amino-methylene]-[(4~{S})-4-amino-4-carboxy-butyl]ammonium
SMILES	C=CCNC(=[NH+]CCCC(C(=O)O)N)N
Canonical_SMILES	N/C(=[NH]CCC[C@@H](C(=O)O)N)/NCC=C
InChI	1/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/fC9H19N4O2/h12-14H,11H2/q+1
InChI_3D	1S/C9H19N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7,12-13H,1,3-6,10-11H2,(H,14,15)/b13-9+/t7-/m0/s1
AuxInfo	1/1/N:1,2,6,7,5,8,9,3,4,11,10,12,13,14,15/E:(14,15)/F:1,2,6,7,5,8,9,3,4,11,10,12,13,15,14/rA:34cCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;;s6;s6;s3s7;s4;s9;s4s5;w4s8;d3;s3;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s15;/rC:;1,0,0;6,2.4641,0;1.5,2.5981,0;1.5,.866,0;4,3.4641,0;5,3.4641,0;3,3.4641,0;6,3.4641,0;.5,2.5981,0;7,3.4641,0;2,1.7321,0;2,3.4641,0;6.866,1.9641,0;5.134,1.9641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;4,3.9641,0;4,2.9641,0;5,2.9641,0;5,3.9641,0;3,3.9641,0;3,2.9641,0;6,3.9641,0;.25,3.0311,0;.25,2.1651,0;7.25,3.0311,0;7.25,3.8971,0;2.5,1.7321,0;1.75,3.8971,0;5.134,1.4641,0;
Duplicates	DB03892_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03892_p0_t0.sdf