CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02787_p7 (3056)

Formula C₈H₂₀NO₆

MW 226.25

InChIKey OUBSZQOZVSSBQR-RHOIXBSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -3.19

logP -4.676

PSA 137.99

MR 51.6002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.74797

PM7_Total_Energy_ev -3204.52595

PM7_Electronic_Energy_ev -20060.09684

PM7_Dipole_Debye 7.55325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.76

PM7_LUMO_Energy_ev -3.762

PM7_COSMO_Area_square_ang 245.3

PM7_COSMO_Volue_cubic_ang 270.93

PM7_Electron_Affinity_ev 3.762

PM7_Ionization_Energy_ev 13.76

PM7_Energy_Gap_ev 9.998

PM7_Global_Hardness_ev 4.999

PM7_Global_Softness_ev 0.20004000800160032

PM7_Chemical_Potential_ev -8.761

PM7_Electronigativity_ev 8.761

PM7_Back_Donation_Energy_ev -1.24975

PM7_Electrophilicity_ev 7.6770475095019

OPENEYE_Name [(1~{S})-1-hydroxyethyl]-[(1~{R},2~{R},3~{S},4~{R})-2,3,4,5-tetrahydroxy-1-(hydroxymethyl)pentyl]ammonium

SMILES CC([NH2+]C(CO)C(C(C(CO)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)[NH2+][C@@H](O)C

InChI 1/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/p+1/fC8H20NO6/h9H/q+1

InChI_3D 1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/p+1/t4-,5+,6+,7+,8+/m0/s1

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,9,10,11,15,12,13,14/F:m/rA:35cCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5s6;s1;s4s8;s2;s3;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s9;/rC:;1,3,0;-4,3,0;0,3,0;-3,3,0;-1,3,0;-2,3,0;0,1,0;0,2,0;2,3,0;-5,3,0;-3,4,0;-1,4,0;-2,2,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,3.5,0;1,2.5,0;-4,2.5,0;-4,3.5,0;0,3.5,0;-3,2.5,0;-1,2.5,0;-2,3.5,0;.5,1,0;.5,2,0;2.25,3.433,0;-5.25,2.567,0;-3.433,4.25,0;-.567,4.25,0;-2.433,1.75,0;-1.25,.567,0;-.5,2,0;

Duplicates DB02787_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p7.sdf

Formula	C₈H₂₀NO₆
MW	226.25
InChIKey	OUBSZQOZVSSBQR-RHOIXBSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-3.19
logP	-4.676
PSA	137.99
MR	51.6002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.74797
PM7_Total_Energy_ev	-3204.52595
PM7_Electronic_Energy_ev	-20060.09684
PM7_Dipole_Debye	7.55325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.76
PM7_LUMO_Energy_ev	-3.762
PM7_COSMO_Area_square_ang	245.3
PM7_COSMO_Volue_cubic_ang	270.93
PM7_Electron_Affinity_ev	3.762
PM7_Ionization_Energy_ev	13.76
PM7_Energy_Gap_ev	9.998
PM7_Global_Hardness_ev	4.999
PM7_Global_Softness_ev	0.20004000800160032
PM7_Chemical_Potential_ev	-8.761
PM7_Electronigativity_ev	8.761
PM7_Back_Donation_Energy_ev	-1.24975
PM7_Electrophilicity_ev	7.6770475095019
OPENEYE_Name	[(1~{S})-1-hydroxyethyl]-[(1~{R},2~{R},3~{S},4~{R})-2,3,4,5-tetrahydroxy-1-(hydroxymethyl)pentyl]ammonium
SMILES	CC([NH2+]C(CO)C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)[NH2+][C@@H](O)C
InChI	1/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/p+1/fC8H20NO6/h9H/q+1
InChI_3D	1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/p+1/t4-,5+,6+,7+,8+/m0/s1
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,9,10,11,15,12,13,14/F:m/rA:35cCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5s6;s1;s4s8;s2;s3;s5;s6;s7;s8;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s9;/rC:;1,3,0;-4,3,0;0,3,0;-3,3,0;-1,3,0;-2,3,0;0,1,0;0,2,0;2,3,0;-5,3,0;-3,4,0;-1,4,0;-2,2,0;-1,1,0;.5,0,0;0,-.5,0;-.5,0,0;1,3.5,0;1,2.5,0;-4,2.5,0;-4,3.5,0;0,3.5,0;-3,2.5,0;-1,2.5,0;-2,3.5,0;.5,1,0;.5,2,0;2.25,3.433,0;-5.25,2.567,0;-3.433,4.25,0;-.567,4.25,0;-2.433,1.75,0;-1.25,.567,0;-.5,2,0;
Duplicates	DB02787_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02787_p7.sdf