CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02120_p0 (2377)

Formula C₇H₁₃NO₄

MW 175.18

InChIKey XPHOBMULWMGEBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP -1.971

PSA 106.94

MR 40.5296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.44002

PM7_Total_Energy_ev -2402.4054

PM7_Electronic_Energy_ev -13261.99444

PM7_Dipole_Debye 3.54929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 189.98

PM7_COSMO_Volue_cubic_ang 203.31

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 9.973

PM7_Global_Hardness_ev 4.9865

PM7_Global_Softness_ev 0.20054146194725758

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.246625

PM7_Electrophilicity_ev 2.3795760804171264

OPENEYE_Name (1~{S},2~{S},3~{R},6~{S})-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

SMILES C1=C(C(C(C(C1N)O)O)O)CO

Canonical_SMILES OCC1=C[C@H](N)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2

InChI_3D 1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1

AuxInfo 1/0/N:1,7,2,3,4,5,6,8,12,9,10,11/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3818,-.3797,0;2.5912,.7997,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.2471,-.881,0;0,-.5,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.1311,-.8123,0;-2.6324,.053,0;2.9122,.4164,0;2.7627,1.2694,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.2463,-1.381,0;

Duplicates DB02120_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p0.sdf

Formula	C₇H₁₃NO₄
MW	175.18
InChIKey	XPHOBMULWMGEBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	-1.971
PSA	106.94
MR	40.5296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.44002
PM7_Total_Energy_ev	-2402.4054
PM7_Electronic_Energy_ev	-13261.99444
PM7_Dipole_Debye	3.54929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	189.98
PM7_COSMO_Volue_cubic_ang	203.31
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	9.973
PM7_Global_Hardness_ev	4.9865
PM7_Global_Softness_ev	0.20054146194725758
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.246625
PM7_Electrophilicity_ev	2.3795760804171264
OPENEYE_Name	(1~{S},2~{S},3~{R},6~{S})-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILES	C1=C(C(C(C(C1N)O)O)O)CO
Canonical_SMILES	OCC1=C[C@H](N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2
InChI_3D	1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1
AuxInfo	1/0/N:1,7,2,3,4,5,6,8,12,9,10,11/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s1;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3818,-.3797,0;2.5912,.7997,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.2471,-.881,0;0,-.5,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-2.1311,-.8123,0;-2.6324,.053,0;2.9122,.4164,0;2.7627,1.2694,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.2463,-1.381,0;
Duplicates	DB02120_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02120_p0.sdf