CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02644_p0 (2924)

Formula C₉H₂₁N₄O₂

MW 217.29

InChIKey AOMXURITGZJPKB-KFGUQESXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 35

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 -3.86

logP 1.4985

PSA 125.22

MR 60.013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.7064

PM7_Total_Energy_ev -2718.97693

PM7_Electronic_Energy_ev -17358.33859

PM7_Dipole_Debye 5.61124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.481

PM7_LUMO_Energy_ev -3.324

PM7_COSMO_Area_square_ang 267.14

PM7_COSMO_Volue_cubic_ang 280.93

PM7_Electron_Affinity_ev 3.324

PM7_Ionization_Energy_ev 13.481

PM7_Energy_Gap_ev 10.157

PM7_Global_Hardness_ev 5.0785

PM7_Global_Softness_ev 0.19690853598503494

PM7_Chemical_Potential_ev -8.4025

PM7_Electronigativity_ev 8.4025

PM7_Back_Donation_Energy_ev -1.269625

PM7_Electrophilicity_ev 6.951068844146894

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

SMILES C(=O)(C(CCCNC(=[NH+]CCC)N)N)O

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

InChI 1/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/fC9H21N4O2/h12-14H,11H2/q+1

InChI_3D 1S/C9H21N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7,12-13H,2-6,10-11H2,1H3,(H,14,15)/b12-9+/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,8,7,9,1,2,11,10,13,12,14,15/E:(14,15)/F:3,4,5,6,8,7,9,1,2,11,10,13,12,15,14/rA:36cCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4;s1s6;s2;s9;s2s7;w2s8;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s15;/rC:;-3.5,-4.3301,0;-2.5,-7.7942,0;-3,-6.9282,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-3.5,-6.0622,0;-.5,-.866,0;-4,-3.4641,0;.366,-1.366,0;-2.5,-4.3301,0;-4,-5.1962,0;1,0,0;-.5,.866,0;-2.067,-7.5442,0;-2.933,-8.0442,0;-2.25,-8.2272,0;-3.433,-7.1782,0;-2.567,-6.6782,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.933,-6.3122,0;-3.067,-5.8122,0;-.933,-.616,0;-4.5,-3.4641,0;-3.75,-3.0311,0;.799,-1.116,0;.366,-1.866,0;-2.25,-4.7631,0;-4.5,-5.1962,0;-.25,1.299,0;

Duplicates DB02644_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p0.sdf

Formula	C₉H₂₁N₄O₂
MW	217.29
InChIKey	AOMXURITGZJPKB-KFGUQESXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	35
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	-3.86
logP	1.4985
PSA	125.22
MR	60.013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.7064
PM7_Total_Energy_ev	-2718.97693
PM7_Electronic_Energy_ev	-17358.33859
PM7_Dipole_Debye	5.61124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.481
PM7_LUMO_Energy_ev	-3.324
PM7_COSMO_Area_square_ang	267.14
PM7_COSMO_Volue_cubic_ang	280.93
PM7_Electron_Affinity_ev	3.324
PM7_Ionization_Energy_ev	13.481
PM7_Energy_Gap_ev	10.157
PM7_Global_Hardness_ev	5.0785
PM7_Global_Softness_ev	0.19690853598503494
PM7_Chemical_Potential_ev	-8.4025
PM7_Electronigativity_ev	8.4025
PM7_Back_Donation_Energy_ev	-1.269625
PM7_Electrophilicity_ev	6.951068844146894
OPENEYE_Name	(~{E})-[amino-[[(4~{S})-4-amino-4-carboxy-butyl]amino]methylene]-propyl-ammonium
SMILES	C(=O)(C(CCCNC(=[NH+]CCC)N)N)O
Canonical_SMILES	CCC/[NH]=C(/NCCC[C@@H](C(=O)O)N)N
InChI	1/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/fC9H21N4O2/h12-14H,11H2/q+1
InChI_3D	1S/C9H21N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7,12-13H,2-6,10-11H2,1H3,(H,14,15)/b12-9+/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,8,7,9,1,2,11,10,13,12,14,15/E:(14,15)/F:3,4,5,6,8,7,9,1,2,11,10,13,12,15,14/rA:36cCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4;s1s6;s2;s9;s2s7;w2s8;d1;s1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s13;s15;/rC:;-3.5,-4.3301,0;-2.5,-7.7942,0;-3,-6.9282,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;-3.5,-6.0622,0;-.5,-.866,0;-4,-3.4641,0;.366,-1.366,0;-2.5,-4.3301,0;-4,-5.1962,0;1,0,0;-.5,.866,0;-2.067,-7.5442,0;-2.933,-8.0442,0;-2.25,-8.2272,0;-3.433,-7.1782,0;-2.567,-6.6782,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.933,-6.3122,0;-3.067,-5.8122,0;-.933,-.616,0;-4.5,-3.4641,0;-3.75,-3.0311,0;.799,-1.116,0;.366,-1.866,0;-2.25,-4.7631,0;-4.5,-5.1962,0;-.25,1.299,0;
Duplicates	DB02644_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p0.sdf