CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11815_s0_p0_t1 (9536)

Formula C₇H₁₇N₄O₂

MW 189.24

InChIKey NTNWOCRCBQPEKQ-MYOZIEBYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

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 -4.04

logP -0.6988

PSA 126.84

MR 51.6567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.68829

PM7_Total_Energy_ev -2418.49076

PM7_Electronic_Energy_ev -14734.89901

PM7_Dipole_Debye 7.10714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.99

PM7_LUMO_Energy_ev -2.908

PM7_COSMO_Area_square_ang 219.77

PM7_COSMO_Volue_cubic_ang 233.91

PM7_Electron_Affinity_ev 2.908

PM7_Ionization_Energy_ev 12.99

PM7_Energy_Gap_ev 10.082

PM7_Global_Hardness_ev 5.041

PM7_Global_Softness_ev 0.19837333862328904

PM7_Chemical_Potential_ev -7.949

PM7_Electronigativity_ev 7.949

PM7_Back_Donation_Energy_ev -1.26025

PM7_Electrophilicity_ev 6.267268498313826

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

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

Canonical_SMILES C/[NH]=C(/NCCC[C@@H](C(=O)O)[NH3+])N

InChI 1/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/fC7H17N4O2/h8,10-11H,9H2/q+1

InChI_3D 1S/C7H17N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5,10-11H,2-4,8-9H2,1H3,(H,12,13)/p+1/b10-7+/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,11,8,10,9,12,13/E:(12,13)/F:m/E:m/rA:30cCCCCCCCNNN+N+O-OHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s2s6;w2s3;s7;s1;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;3.8301,-2.366,0;4.6962,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-1.366,0;2.9641,-2.866,0;4.6962,-2.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;4.1962,-3.866,0;5.1962,-3.866,0;4.6962,-4.366,0;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;-.75,-1.299,0;4.2631,-1.116,0;3.3971,-1.116,0;2.9641,-3.366,0;5.1292,-2.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB11815_s0_p0_t1;DB11815_s0_p7_t0;DB11815_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11815_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11815_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11815_s0_p0_t1.sdf

Formula	C₇H₁₇N₄O₂
MW	189.24
InChIKey	NTNWOCRCBQPEKQ-MYOZIEBYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
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	-4.04
logP	-0.6988
PSA	126.84
MR	51.6567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.68829
PM7_Total_Energy_ev	-2418.49076
PM7_Electronic_Energy_ev	-14734.89901
PM7_Dipole_Debye	7.10714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.99
PM7_LUMO_Energy_ev	-2.908
PM7_COSMO_Area_square_ang	219.77
PM7_COSMO_Volue_cubic_ang	233.91
PM7_Electron_Affinity_ev	2.908
PM7_Ionization_Energy_ev	12.99
PM7_Energy_Gap_ev	10.082
PM7_Global_Hardness_ev	5.041
PM7_Global_Softness_ev	0.19837333862328904
PM7_Chemical_Potential_ev	-7.949
PM7_Electronigativity_ev	7.949
PM7_Back_Donation_Energy_ev	-1.26025
PM7_Electrophilicity_ev	6.267268498313826
OPENEYE_Name	(2~{S})-5-[[(~{E})-amino(methyliminio)methyl]amino]-2-azaniumyl-pentanoate
SMILES	C(=O)(C(CCCNC(=[NH+]C)N)[NH3+])[O-]
Canonical_SMILES	C/[NH]=C(/NCCC[C@@H](C(=O)O)[NH3+])N
InChI	1/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/fC7H17N4O2/h8,10-11H,9H2/q+1
InChI_3D	1S/C7H17N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5,10-11H,2-4,8-9H2,1H3,(H,12,13)/p+1/b10-7+/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,11,8,10,9,12,13/E:(12,13)/F:m/E:m/rA:30cCCCCCCCNNN+N+O-OHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s2s6;w2s3;s7;s1;d1;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;3.8301,-2.366,0;4.6962,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-1.366,0;2.9641,-2.866,0;4.6962,-2.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;4.1962,-3.866,0;5.1962,-3.866,0;4.6962,-4.366,0;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;-.75,-1.299,0;4.2631,-1.116,0;3.3971,-1.116,0;2.9641,-3.366,0;5.1292,-2.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB11815_s0_p0_t1;DB11815_s0_p7_t0;DB11815_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11815_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11815_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11815_s0_p0_t1.sdf