CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00419_p7 (419)

Formula C₁₀H₂₂NO₄

MW 220.29

InChIKey UQRORFVVSGFNRO-PQROUBLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP -1.3022

PSA 85.36

MR 60.4909

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.95087

PM7_Total_Energy_ev -2886.63554

PM7_Electronic_Energy_ev -19068.50347

PM7_Dipole_Debye 2.19916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.116

PM7_LUMO_Energy_ev -4.126

PM7_COSMO_Area_square_ang 253.03

PM7_COSMO_Volue_cubic_ang 278.9

PM7_Electron_Affinity_ev 4.126

PM7_Ionization_Energy_ev 14.116

PM7_Energy_Gap_ev 9.99

PM7_Global_Hardness_ev 4.995

PM7_Global_Softness_ev 0.2002002002002002

PM7_Chemical_Potential_ev -9.121

PM7_Electronigativity_ev 9.121

PM7_Back_Donation_Energy_ev -1.24875

PM7_Electrophilicity_ev 8.327591691691692

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

SMILES C1C(C(C(C([NH+]1CCCC)CO)O)O)O

Canonical_SMILES CCCC[N@@H+]1C[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/p+1/fC10H22NO4/h11H/q+1

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/p+1/t7-,8+,9-,10-/m1/s1

AuxInfo 1/1/N:6,8,9,10,1,7,5,2,4,3,11,15,12,14,13/F:m/rA:37cCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.0604,5.6431,0;1.4725,3.1448,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-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;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;

Duplicates DB00419_p7;DB14872_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p7.sdf

Formula	C₁₀H₂₂NO₄
MW	220.29
InChIKey	UQRORFVVSGFNRO-PQROUBLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	-1.3022
PSA	85.36
MR	60.4909
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.95087
PM7_Total_Energy_ev	-2886.63554
PM7_Electronic_Energy_ev	-19068.50347
PM7_Dipole_Debye	2.19916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.116
PM7_LUMO_Energy_ev	-4.126
PM7_COSMO_Area_square_ang	253.03
PM7_COSMO_Volue_cubic_ang	278.9
PM7_Electron_Affinity_ev	4.126
PM7_Ionization_Energy_ev	14.116
PM7_Energy_Gap_ev	9.99
PM7_Global_Hardness_ev	4.995
PM7_Global_Softness_ev	0.2002002002002002
PM7_Chemical_Potential_ev	-9.121
PM7_Electronigativity_ev	9.121
PM7_Back_Donation_Energy_ev	-1.24875
PM7_Electrophilicity_ev	8.327591691691692
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{R},5~{S})-1-butyl-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol
SMILES	C1C(C(C(C([NH+]1CCCC)CO)O)O)O
Canonical_SMILES	CCCC[N@@H+]1C[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/p+1/fC10H22NO4/h11H/q+1
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/p+1/t7-,8+,9-,10-/m1/s1
AuxInfo	1/1/N:6,8,9,10,1,7,5,2,4,3,11,15,12,14,13/F:m/rA:37cCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.0604,5.6431,0;1.4725,3.1448,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-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;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;.3221,2.3928,0;
Duplicates	DB00419_p7;DB14872_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00419_p7.sdf