CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02644_p7 (2925)

Formula C₉H₂₁N₄O₂

MW 217.29

InChIKey AOMXURITGZJPKB-FPJOHNODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.14

logP 0.0814

PSA 126.84

MR 61.2707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.42985

PM7_Total_Energy_ev -2718.43223

PM7_Electronic_Energy_ev -17626.53951

PM7_Dipole_Debye 9.03459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.068

PM7_LUMO_Energy_ev -3.059

PM7_COSMO_Area_square_ang 259.5

PM7_COSMO_Volue_cubic_ang 275.67

PM7_Electron_Affinity_ev 3.059

PM7_Ionization_Energy_ev 13.068

PM7_Energy_Gap_ev 10.009

PM7_Global_Hardness_ev 5.0045

PM7_Global_Softness_ev 0.1998201618543311

PM7_Chemical_Potential_ev -8.0635

PM7_Electronigativity_ev 8.0635

PM7_Back_Donation_Energy_ev -1.251125

PM7_Electrophilicity_ev 6.496156683984414

OPENEYE_Name (2~{S})-5-[[(~{E})-amino(propyliminio)methyl]amino]-2-azaniumyl-pentanoate

SMILES C(=O)(C(CCCNC(=[NH+]CCC)N)[NH3+])[O-]

Canonical_SMILES CCC/[NH]=C(/NCCC[C@H]([NH3+])C(=O)O)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/h10,12-13H,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)/p+1/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:m/E:m/rA:36cCCCCCCCCCNN+NN+OO-HHHHHHHHHHHHHHHHHHHHH/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;s11;s13;/rC:;3.8301,-2.366,0;4.6962,-5.866,0;4.6962,-4.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;4.6962,-3.866,0;-.5,-.866,0;3.8301,-1.366,0;-1.366,-.366,0;2.9641,-2.866,0;4.6962,-2.866,0;1,0,0;-.5,.866,0;4.1962,-5.866,0;5.1962,-5.866,0;4.6962,-6.366,0;5.1962,-4.866,0;4.1962,-4.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;5.1962,-3.866,0;4.1962,-3.866,0;-.75,-1.299,0;4.2631,-1.116,0;3.3971,-1.116,0;-1.616,-.799,0;-1.116,.067,0;2.9641,-3.366,0;-1.799,-.116,0;5.1292,-2.616,0;

Duplicates DB02644_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p7.sdf

Formula	C₉H₂₁N₄O₂
MW	217.29
InChIKey	AOMXURITGZJPKB-FPJOHNODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.14
logP	0.0814
PSA	126.84
MR	61.2707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.42985
PM7_Total_Energy_ev	-2718.43223
PM7_Electronic_Energy_ev	-17626.53951
PM7_Dipole_Debye	9.03459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.068
PM7_LUMO_Energy_ev	-3.059
PM7_COSMO_Area_square_ang	259.5
PM7_COSMO_Volue_cubic_ang	275.67
PM7_Electron_Affinity_ev	3.059
PM7_Ionization_Energy_ev	13.068
PM7_Energy_Gap_ev	10.009
PM7_Global_Hardness_ev	5.0045
PM7_Global_Softness_ev	0.1998201618543311
PM7_Chemical_Potential_ev	-8.0635
PM7_Electronigativity_ev	8.0635
PM7_Back_Donation_Energy_ev	-1.251125
PM7_Electrophilicity_ev	6.496156683984414
OPENEYE_Name	(2~{S})-5-[[(~{E})-amino(propyliminio)methyl]amino]-2-azaniumyl-pentanoate
SMILES	C(=O)(C(CCCNC(=[NH+]CCC)N)[NH3+])[O-]
Canonical_SMILES	CCC/[NH]=C(/NCCC[C@H]([NH3+])C(=O)O)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/h10,12-13H,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)/p+1/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:m/E:m/rA:36cCCCCCCCCCNN+NN+OO-HHHHHHHHHHHHHHHHHHHHH/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;s11;s13;/rC:;3.8301,-2.366,0;4.6962,-5.866,0;4.6962,-4.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;4.6962,-3.866,0;-.5,-.866,0;3.8301,-1.366,0;-1.366,-.366,0;2.9641,-2.866,0;4.6962,-2.866,0;1,0,0;-.5,.866,0;4.1962,-5.866,0;5.1962,-5.866,0;4.6962,-6.366,0;5.1962,-4.866,0;4.1962,-4.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;5.1962,-3.866,0;4.1962,-3.866,0;-.75,-1.299,0;4.2631,-1.116,0;3.3971,-1.116,0;-1.616,-.799,0;-1.116,.067,0;2.9641,-3.366,0;-1.799,-.116,0;5.1292,-2.616,0;
Duplicates	DB02644_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02644_p7.sdf