CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03539_p7 (3818)

Formula C₈H₁₃N₂O₄

MW 201.2

InChIKey YJMIXNAZGREWGZ-UPGQUOFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP -2.1959

PSA 106.13

MR 52.5711

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.04904

PM7_Total_Energy_ev -2703.72605

PM7_Electronic_Energy_ev -15877.78501

PM7_Dipole_Debye 3.78855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.015

PM7_LUMO_Energy_ev -5.73

PM7_COSMO_Area_square_ang 216.98

PM7_COSMO_Volue_cubic_ang 228.5

PM7_Electron_Affinity_ev 5.73

PM7_Ionization_Energy_ev 14.015

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -9.8725

PM7_Electronigativity_ev 9.8725

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 11.764183011466505

OPENEYE_Name (3~{a}~{R},4~{R},5~{R},6~{R},6~{a}~{S})-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d]oxazol-3-ium-4,5-diol

SMILES C1(=[NH+]C2C(O1)C(C(C2O)O)CO)N=C

Canonical_SMILES OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2[C@H]1OC(=[NH]2)N=C)O

InChI 1/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/p+1/fC8H13N2O4/h10H/q+1

InChI_3D 1S/C8H13N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,10-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1

AuxInfo 1/1/N:2,8,3,4,6,7,5,1,10,9,14,12,13,11/F:m/rA:27cCCCCCCCCN+NOOOOHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;d1s4;s1d2;s1s5;s6;s7;s8;s2;s2;s3;s4;s5;s6;s7;s8;s8;s12;s13;s14;s9;/rC:3.0782,-.0149,0;4.5825,.8436,0;.5915,.8064,0;1.5367,-.5071,0;1.5413,.493,0;;.5842,-.8118,0;1.3106,2.4018,0;2.4863,-.821,0;4.0782,-.0199,0;2.4944,.797,0;-1.3058,-1.1651,0;1.2887,-2.4137,0;1.7215,3.3135,0;4.3347,1.2779,0;5.0825,.8412,0;.1596,1.0584,0;1.5343,-1.0071,0;1.9443,.1971,0;-.37,.3362,0;.1501,-1.0598,0;.8547,2.6073,0;1.7664,2.1964,0;-1.7806,-1.0084,0;.993,-2.8169,0;1.4294,3.7194,0;2.6384,-1.2973,0;

Duplicates DB03539_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03539_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03539_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03539_p7.sdf

Formula	C₈H₁₃N₂O₄
MW	201.2
InChIKey	YJMIXNAZGREWGZ-UPGQUOFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	-2.1959
PSA	106.13
MR	52.5711
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.04904
PM7_Total_Energy_ev	-2703.72605
PM7_Electronic_Energy_ev	-15877.78501
PM7_Dipole_Debye	3.78855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.015
PM7_LUMO_Energy_ev	-5.73
PM7_COSMO_Area_square_ang	216.98
PM7_COSMO_Volue_cubic_ang	228.5
PM7_Electron_Affinity_ev	5.73
PM7_Ionization_Energy_ev	14.015
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-9.8725
PM7_Electronigativity_ev	9.8725
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	11.764183011466505
OPENEYE_Name	(3~{a}~{R},4~{R},5~{R},6~{R},6~{a}~{S})-6-(hydroxymethyl)-2-(methyleneamino)-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-cyclopenta[d]oxazol-3-ium-4,5-diol
SMILES	C1(=[NH+]C2C(O1)C(C(C2O)O)CO)N=C
Canonical_SMILES	OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2[C@H]1OC(=[NH]2)N=C)O
InChI	1/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/p+1/fC8H13N2O4/h10H/q+1
InChI_3D	1S/C8H13N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,10-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1
AuxInfo	1/1/N:2,8,3,4,6,7,5,1,10,9,14,12,13,11/F:m/rA:27cCCCCCCCCN+NOOOOHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;d1s4;s1d2;s1s5;s6;s7;s8;s2;s2;s3;s4;s5;s6;s7;s8;s8;s12;s13;s14;s9;/rC:3.0782,-.0149,0;4.5825,.8436,0;.5915,.8064,0;1.5367,-.5071,0;1.5413,.493,0;;.5842,-.8118,0;1.3106,2.4018,0;2.4863,-.821,0;4.0782,-.0199,0;2.4944,.797,0;-1.3058,-1.1651,0;1.2887,-2.4137,0;1.7215,3.3135,0;4.3347,1.2779,0;5.0825,.8412,0;.1596,1.0584,0;1.5343,-1.0071,0;1.9443,.1971,0;-.37,.3362,0;.1501,-1.0598,0;.8547,2.6073,0;1.7664,2.1964,0;-1.7806,-1.0084,0;.993,-2.8169,0;1.4294,3.7194,0;2.6384,-1.2973,0;
Duplicates	DB03539_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03539_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03539_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03539_p7.sdf