CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00419_p0 (418)

Formula C₁₀H₂₁NO₄

MW 219.28

InChIKey UQRORFVVSGFNRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP -1.5164

PSA 84.16

MR 59.5282

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.14884

PM7_Total_Energy_ev -2879.19059

PM7_Electronic_Energy_ev -18588.4956

PM7_Dipole_Debye 3.64015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev 1.737

PM7_COSMO_Area_square_ang 254.96

PM7_COSMO_Volue_cubic_ang 275.81

PM7_Electron_Affinity_ev -1.737

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 10.662

PM7_Global_Hardness_ev 5.331

PM7_Global_Softness_ev 0.18758206715438003

PM7_Chemical_Potential_ev -3.594

PM7_Electronigativity_ev 3.594

PM7_Back_Donation_Energy_ev -1.33275

PM7_Electrophilicity_ev 1.2114833989870568

OPENEYE_Name (1~{R},2~{R},3~{R},4~{R},5~{S})-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol

SMILES C1C(C(C(C(N1CCCC)CO)O)O)O

Canonical_SMILES CCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O

InChI 1/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3

InChI_3D 1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1

AuxInfo 1/0/N:6,8,9,10,1,7,5,2,4,3,11,15,12,14,13/rA:36cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5;s6;s8;s9;s1s5s10;s2;s3;s4;s7;s1;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,6.7604,0;1.2132,2.441,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.5589,3.3794,0;-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;-.5,6.7604,0;.5,6.7604,0;0,7.2604,0;1.6824,2.2682,0;.744,2.6139,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;-.5,3.7604,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.0517,3.4643,0;

Duplicates DB00419_p0;DB14872_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p0.sdf

Formula	C₁₀H₂₁NO₄
MW	219.28
InChIKey	UQRORFVVSGFNRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	-1.5164
PSA	84.16
MR	59.5282
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.14884
PM7_Total_Energy_ev	-2879.19059
PM7_Electronic_Energy_ev	-18588.4956
PM7_Dipole_Debye	3.64015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	1.737
PM7_COSMO_Area_square_ang	254.96
PM7_COSMO_Volue_cubic_ang	275.81
PM7_Electron_Affinity_ev	-1.737
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	10.662
PM7_Global_Hardness_ev	5.331
PM7_Global_Softness_ev	0.18758206715438003
PM7_Chemical_Potential_ev	-3.594
PM7_Electronigativity_ev	3.594
PM7_Back_Donation_Energy_ev	-1.33275
PM7_Electrophilicity_ev	1.2114833989870568
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{R},5~{S})-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES	C1C(C(C(C(N1CCCC)CO)O)O)O
Canonical_SMILES	CCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O
InChI	1/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3
InChI_3D	1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
AuxInfo	1/0/N:6,8,9,10,1,7,5,2,4,3,11,15,12,14,13/rA:36cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s5;s6;s8;s9;s1s5s10;s2;s3;s4;s7;s1;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,6.7604,0;1.2132,2.441,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.5589,3.3794,0;-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;-.5,6.7604,0;.5,6.7604,0;0,7.2604,0;1.6824,2.2682,0;.744,2.6139,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;-.5,3.7604,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.0517,3.4643,0;
Duplicates	DB00419_p0;DB14872_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p0.sdf