CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01789_p0 (2018)

Formula C₇H₁₃NO₃

MW 159.18

InChIKey BMZJPVSGERKRHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.62

logP -0.9418

PSA 86.71

MR 39.3678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.19385

PM7_Total_Energy_ev -2107.0008

PM7_Electronic_Energy_ev -11200.91377

PM7_Dipole_Debye 3.1728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev 0.873

PM7_COSMO_Area_square_ang 186.7

PM7_COSMO_Volue_cubic_ang 193.64

PM7_Electron_Affinity_ev -0.873

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 10.501

PM7_Global_Hardness_ev 5.2505

PM7_Global_Softness_ev 0.19045805161413198

PM7_Chemical_Potential_ev -4.3775

PM7_Electronigativity_ev 4.3775

PM7_Back_Donation_Energy_ev -1.312625

PM7_Electrophilicity_ev 1.8248268022093135

OPENEYE_Name (1~{S},2~{S},3~{S})-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

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

Canonical_SMILES OCC1=C[C@@H]([C@@H]([C@H](C1)O)O)N

InChI 1/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2

InChI_3D 1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1

AuxInfo 1/0/N:1,3,7,2,4,5,6,8,11,9,10/rA:24cCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s2;s1;s3;s4s5;s2;s4;s5;s6;s7;s1;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;0,-2,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;-.5,-1,0;-2.9125,1.5778,0;-2.7604,.7252,0;1.9652,3.2297,0;-.9574,3.8189,0;.433,-2.25,0;

Duplicates DB01789_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p0.sdf

Formula	C₇H₁₃NO₃
MW	159.18
InChIKey	BMZJPVSGERKRHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.62
logP	-0.9418
PSA	86.71
MR	39.3678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.19385
PM7_Total_Energy_ev	-2107.0008
PM7_Electronic_Energy_ev	-11200.91377
PM7_Dipole_Debye	3.1728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	0.873
PM7_COSMO_Area_square_ang	186.7
PM7_COSMO_Volue_cubic_ang	193.64
PM7_Electron_Affinity_ev	-0.873
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	10.501
PM7_Global_Hardness_ev	5.2505
PM7_Global_Softness_ev	0.19045805161413198
PM7_Chemical_Potential_ev	-4.3775
PM7_Electronigativity_ev	4.3775
PM7_Back_Donation_Energy_ev	-1.312625
PM7_Electrophilicity_ev	1.8248268022093135
OPENEYE_Name	(1~{S},2~{S},3~{S})-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
SMILES	C1=C(CC(C(C1N)O)O)CO
Canonical_SMILES	OCC1=C[C@@H]([C@@H]([C@H](C1)O)O)N
InChI	1/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2
InChI_3D	1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1
AuxInfo	1/0/N:1,3,7,2,4,5,6,8,11,9,10/rA:24cCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s2;s1;s3;s4s5;s2;s4;s5;s6;s7;s1;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;0,-2,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;-.5,-1,0;-2.9125,1.5778,0;-2.7604,.7252,0;1.9652,3.2297,0;-.9574,3.8189,0;.433,-2.25,0;
Duplicates	DB01789_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01789_p0.sdf