CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03094_p7 (3375)

Formula C₈H₁₆N₄O₃

MW 216.24

InChIKey MOTCYKZNVUEYFO-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.37

logP -0.6151

PSA 126.26

MR 60.333

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.99208

PM7_Total_Energy_ev -2827.52815

PM7_Electronic_Energy_ev -17846.71382

PM7_Dipole_Debye 17.08088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 231.86

PM7_COSMO_Volue_cubic_ang 257.3

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 2.7219070264493723

OPENEYE_Name 2-[(2~{S},4~{S})-2-[(1~{S})-1-aminoethyl]-4-(aminomethyl)-5-oxo-imidazolidin-3-ium-1-yl]acetate

SMILES C1(=O)C([NH2+]C(N1CC(=O)[O-])C(C)N)CN

Canonical_SMILES C[C@@H]([C@@H]1N(CC(=O)O)C(=O)[C@@H]([NH2+]1)CN)N

InChI 1/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/f/h11H

InChI_3D 1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/p+1/t4-,5-,7-/m0/s1

AuxInfo 1/1/N:5,7,6,8,3,2,4,1,11,12,9,10,14,15,13/E:(13,14)/F:m/E:m/rA:31cCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHH/rB:;s1;;;s2;s3;s4s5;s3s4;s1s4s6;s7;s8;d1;d2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s9;/rC:;2.1751,-1.6194,0;-.3065,.9519,0;1.3131,.9519,0;2.6905,3.3321,0;1.5883,-.8097,0;-1.9057,.2411,0;2.1896,2.4666,0;.5007,1.5426,0;1.0014,0,0;-2.8195,-.165,0;3.0551,1.9657,0;-.5889,-.8082,0;1.7673,-2.5325,0;3.1698,-1.516,0;-.5571,1.3846,0;1.7695,.7478,0;3.1233,3.0816,0;2.2577,3.5825,0;2.9409,3.7648,0;1.1834,-1.1031,0;1.9931,-.5163,0;-1.7026,-.2158,0;-2.1087,.698,0;1.7569,2.717,0;.1653,1.9134,0;-2.872,-.6623,0;-3.2238,.1291,0;3.0546,1.4657,0;3.4884,2.2153,0;.8349,1.9145,0;

Duplicates DB03094_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p7.sdf

Formula	C₈H₁₆N₄O₃
MW	216.24
InChIKey	MOTCYKZNVUEYFO-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.37
logP	-0.6151
PSA	126.26
MR	60.333
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.99208
PM7_Total_Energy_ev	-2827.52815
PM7_Electronic_Energy_ev	-17846.71382
PM7_Dipole_Debye	17.08088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	231.86
PM7_COSMO_Volue_cubic_ang	257.3
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	2.7219070264493723
OPENEYE_Name	2-[(2~{S},4~{S})-2-[(1~{S})-1-aminoethyl]-4-(aminomethyl)-5-oxo-imidazolidin-3-ium-1-yl]acetate
SMILES	C1(=O)C([NH2+]C(N1CC(=O)[O-])C(C)N)CN
Canonical_SMILES	C[C@@H]([C@@H]1N(CC(=O)O)C(=O)[C@@H]([NH2+]1)CN)N
InChI	1/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/f/h11H
InChI_3D	1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/p+1/t4-,5-,7-/m0/s1
AuxInfo	1/1/N:5,7,6,8,3,2,4,1,11,12,9,10,14,15,13/E:(13,14)/F:m/E:m/rA:31cCCCCCCCCN+NNNOOO-HHHHHHHHHHHHHHHH/rB:;s1;;;s2;s3;s4s5;s3s4;s1s4s6;s7;s8;d1;d2;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s9;/rC:;2.1751,-1.6194,0;-.3065,.9519,0;1.3131,.9519,0;2.6905,3.3321,0;1.5883,-.8097,0;-1.9057,.2411,0;2.1896,2.4666,0;.5007,1.5426,0;1.0014,0,0;-2.8195,-.165,0;3.0551,1.9657,0;-.5889,-.8082,0;1.7673,-2.5325,0;3.1698,-1.516,0;-.5571,1.3846,0;1.7695,.7478,0;3.1233,3.0816,0;2.2577,3.5825,0;2.9409,3.7648,0;1.1834,-1.1031,0;1.9931,-.5163,0;-1.7026,-.2158,0;-2.1087,.698,0;1.7569,2.717,0;.1653,1.9134,0;-2.872,-.6623,0;-3.2238,.1291,0;3.0546,1.4657,0;3.4884,2.2153,0;.8349,1.9145,0;
Duplicates	DB03094_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03094_p7.sdf