CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04878_p0 (5234)

Formula C₁₀H₂₁NO₇

MW 267.28

InChIKey FZNCGRZWXLXZSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -4.63

logP -4.1015

PSA 153.64

MR 59.0423

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.30573

PM7_Total_Energy_ev -3764.86577

PM7_Electronic_Energy_ev -26094.91268

PM7_Dipole_Debye 5.7393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev 1.709

PM7_COSMO_Area_square_ang 264.48

PM7_COSMO_Volue_cubic_ang 310.93

PM7_Electron_Affinity_ev -1.709

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 10.911

PM7_Global_Hardness_ev 5.4555

PM7_Global_Softness_ev 0.18330125561360094

PM7_Chemical_Potential_ev -3.7465

PM7_Electronigativity_ev 3.7465

PM7_Back_Donation_Energy_ev -1.363875

PM7_Electrophilicity_ev 1.2864322472733938

OPENEYE_Name (1~{S},2~{S},3~{R},4~{S},5~{S})-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

SMILES C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO

Canonical_SMILES OCC(N[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O)CO

InChI 1/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2

InChI_3D 1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1

AuxInfo 1/0/N:1,8,9,7,10,2,3,4,5,6,11,17,18,16,12,13,14,15/E:(2,3)(12,13)/rA:39cCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;;s8s9;s2s10;s3;s4;s5;s6;s7;s8;s9;s1;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-3.4318,-1.4992,0;-2.2718,-2.3081,0;-2.4473,-1.3237,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;.6443,2.7752,0;-1.7718,4.1135,0;-4.4163,-1.6748,0;-2.0962,-3.2926,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.5196,-1.007,0;-3.344,-1.9915,0;-1.7795,-2.2204,0;-2.764,-2.3959,0;-2.5351,-.8314,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;-4.7384,-1.2924,0;-1.626,-3.4627,0;

Duplicates DB04878_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p0.sdf

Formula	C₁₀H₂₁NO₇
MW	267.28
InChIKey	FZNCGRZWXLXZSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-4.63
logP	-4.1015
PSA	153.64
MR	59.0423
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.30573
PM7_Total_Energy_ev	-3764.86577
PM7_Electronic_Energy_ev	-26094.91268
PM7_Dipole_Debye	5.7393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	1.709
PM7_COSMO_Area_square_ang	264.48
PM7_COSMO_Volue_cubic_ang	310.93
PM7_Electron_Affinity_ev	-1.709
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	10.911
PM7_Global_Hardness_ev	5.4555
PM7_Global_Softness_ev	0.18330125561360094
PM7_Chemical_Potential_ev	-3.7465
PM7_Electronigativity_ev	3.7465
PM7_Back_Donation_Energy_ev	-1.363875
PM7_Electrophilicity_ev	1.2864322472733938
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S},5~{S})-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
SMILES	C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO
Canonical_SMILES	OCC(N[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O)CO
InChI	1/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2
InChI_3D	1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1
AuxInfo	1/0/N:1,8,9,7,10,2,3,4,5,6,11,17,18,16,12,13,14,15/E:(2,3)(12,13)/rA:39cCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;;;s8s9;s2s10;s3;s4;s5;s6;s7;s8;s9;s1;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-3.4318,-1.4992,0;-2.2718,-2.3081,0;-2.4473,-1.3237,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;.6443,2.7752,0;-1.7718,4.1135,0;-4.4163,-1.6748,0;-2.0962,-3.2926,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.5196,-1.007,0;-3.344,-1.9915,0;-1.7795,-2.2204,0;-2.764,-2.3959,0;-2.5351,-.8314,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.9652,3.2297,0;.4742,3.2454,0;-2.264,4.0257,0;-4.7384,-1.2924,0;-1.626,-3.4627,0;
Duplicates	DB04878_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04878_p0.sdf