CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07378_p7 (6816)

Formula C₁₄H₃₀NO₅

MW 292.39

InChIKey HABUHWBZDNZBSI-KDCPSMBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP -0.587

PSA 106.79

MR 76.9185

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.80406

PM7_Total_Energy_ev -3781.50757

PM7_Electronic_Energy_ev -27292.01393

PM7_Dipole_Debye 21.15197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.541

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 354.58

PM7_COSMO_Volue_cubic_ang 379.37

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 12.541

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -8.158

PM7_Electronigativity_ev 8.158

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 7.592170203057266

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-4-yl]ammonium

SMILES C1(C(C(OC(C1O)OCCCCCCCC)CO)O)[NH3+]

Canonical_SMILES CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)[NH3+])O

InChI 1/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/p+1/fC14H30NO5/h15H/q+1

InChI_3D 1S/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/p+1/t10-,11+,12+,13-,14-/m1/s1

AuxInfo 1/1/N:6,8,9,10,11,12,13,14,7,4,1,2,3,5,15,19,17,18,20,16/F:m/rA:50cCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s13;s1;s4s5;s2;s3;s7;s5s14;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9789,9.9478,0;-1.4725,3.1448,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;1.1236,-1.3417,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.5098,10.1206,0;4.4481,9.7749,0;4.1518,10.4169,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.7402,-1.6627,0;1.4446,-1.725,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.5069,-1.0206,0;

Duplicates DB07378_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p7.sdf

Formula	C₁₄H₃₀NO₅
MW	292.39
InChIKey	HABUHWBZDNZBSI-KDCPSMBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	-0.587
PSA	106.79
MR	76.9185
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.80406
PM7_Total_Energy_ev	-3781.50757
PM7_Electronic_Energy_ev	-27292.01393
PM7_Dipole_Debye	21.15197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.541
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	354.58
PM7_COSMO_Volue_cubic_ang	379.37
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	12.541
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-8.158
PM7_Electronigativity_ev	8.158
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	7.592170203057266
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,5-dihydroxy-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-4-yl]ammonium
SMILES	C1(C(C(OC(C1O)OCCCCCCCC)CO)O)[NH3+]
Canonical_SMILES	CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)[NH3+])O
InChI	1/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/p+1/fC14H30NO5/h15H/q+1
InChI_3D	1S/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/p+1/t10-,11+,12+,13-,14-/m1/s1
AuxInfo	1/1/N:6,8,9,10,11,12,13,14,7,4,1,2,3,5,15,19,17,18,20,16/F:m/rA:50cCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;s6;s8;s9;s10;s11;s12;s13;s1;s4s5;s2;s3;s7;s5s14;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9789,9.9478,0;-1.4725,3.1448,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;2.5961,6.1944,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;1.1236,-1.3417,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.5098,10.1206,0;4.4481,9.7749,0;4.1518,10.4169,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;3.0652,6.0215,0;2.1269,6.3673,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.7402,-1.6627,0;1.4446,-1.725,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.5069,-1.0206,0;
Duplicates	DB07378_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07378_p7.sdf