CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03974_s0_p7 (4265)

Formula C₇H₁₇N₄O₂

MW 189.24

InChIKey QUOGESRFPZDMMT-CQRDEDGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.7

logP -0.26

PSA 129.01

MR 51.5624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.57305

PM7_Total_Energy_ev -2418.68544

PM7_Electronic_Energy_ev -14567.82333

PM7_Dipole_Debye 4.05167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.245

PM7_LUMO_Energy_ev -2.757

PM7_COSMO_Area_square_ang 220.17

PM7_COSMO_Volue_cubic_ang 231.63

PM7_Electron_Affinity_ev 2.757

PM7_Ionization_Energy_ev 13.245

PM7_Energy_Gap_ev 10.488

PM7_Global_Hardness_ev 5.244

PM7_Global_Softness_ev 0.19069412662090007

PM7_Chemical_Potential_ev -8.001

PM7_Electronigativity_ev 8.001

PM7_Back_Donation_Energy_ev -1.311

PM7_Electrophilicity_ev 6.103737700228833

OPENEYE_Name (2~{S})-6-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-hexanoate

SMILES C(=O)(C(CCCCNC(=[NH2+])N)[NH3+])[O-]

Canonical_SMILES NC(=[NH2])NCCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/fC7H17N4O2/h8,11H,9-10H2/q+1

InChI_3D 1S/C7H17N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5,11H,1-4,8-10H2,(H,12,13)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,10,8,9,11,12,13/E:(9,10)(12,13)/F:m/E:m/rA:30cCCCCCCCN+NN+NOO-HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;d2;s2;s7;s2s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s8;s10;/rC:;3.8301,-4.366,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;2.9641,-4.866,0;4.6962,-4.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.116,-1.799,0;.616,-.933,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.5311,-4.616,0;4.6962,-5.366,0;5.1292,-4.616,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;2.9641,-5.366,0;-1.799,-.116,0;

Duplicates DB03974_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p7.sdf

Formula	C₇H₁₇N₄O₂
MW	189.24
InChIKey	QUOGESRFPZDMMT-CQRDEDGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.7
logP	-0.26
PSA	129.01
MR	51.5624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.57305
PM7_Total_Energy_ev	-2418.68544
PM7_Electronic_Energy_ev	-14567.82333
PM7_Dipole_Debye	4.05167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.245
PM7_LUMO_Energy_ev	-2.757
PM7_COSMO_Area_square_ang	220.17
PM7_COSMO_Volue_cubic_ang	231.63
PM7_Electron_Affinity_ev	2.757
PM7_Ionization_Energy_ev	13.245
PM7_Energy_Gap_ev	10.488
PM7_Global_Hardness_ev	5.244
PM7_Global_Softness_ev	0.19069412662090007
PM7_Chemical_Potential_ev	-8.001
PM7_Electronigativity_ev	8.001
PM7_Back_Donation_Energy_ev	-1.311
PM7_Electrophilicity_ev	6.103737700228833
OPENEYE_Name	(2~{S})-6-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-hexanoate
SMILES	C(=O)(C(CCCCNC(=[NH2+])N)[NH3+])[O-]
Canonical_SMILES	NC(=[NH2])NCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/fC7H17N4O2/h8,11H,9-10H2/q+1
InChI_3D	1S/C7H17N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5,11H,1-4,8-10H2,(H,12,13)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,10,8,9,11,12,13/E:(9,10)(12,13)/F:m/E:m/rA:30cCCCCCCCN+NN+NOO-HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;d2;s2;s7;s2s6;d1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s8;s10;/rC:;3.8301,-4.366,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;2.9641,-4.866,0;4.6962,-4.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;1.8481,-2.799,0;2.3481,-1.933,0;.116,-1.799,0;.616,-.933,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.5311,-4.616,0;4.6962,-5.366,0;5.1292,-4.616,0;-1.616,-.799,0;-1.116,.067,0;4.2631,-3.116,0;2.9641,-5.366,0;-1.799,-.116,0;
Duplicates	DB03974_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03974_s0_p7.sdf