CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03077 (3353)

Formula C₁₄H₂₄N₂O₅

MW 300.35

InChIKey ZUVPNXOKAPTNLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP 0.8392

PSA 99.88

MR 75.9881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.41661

PM7_Total_Energy_ev -3889.76944

PM7_Electronic_Energy_ev -28932.57092

PM7_Dipole_Debye 8.99964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.009

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 323.28

PM7_COSMO_Volue_cubic_ang 376.1

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 7.009

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -3.3535

PM7_Electronigativity_ev 3.3535

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 1.5382249008343591

OPENEYE_Name 3-amino-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]cyclobut-3-ene-1,2-dione

SMILES c1(c(c(=O)c1=O)NCCCOCCOCCOCCC)N

Canonical_SMILES CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O

InChI 1/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3

InChI_3D 1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3

AuxInfo 1/0/N:5,6,7,8,9,10,11,12,13,14,1,2,3,4,15,16,17,18,19,20,21/rA:45nCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2s3;;s5;;s7;s6;s7;;;s11;s12;s1;s2s8;d3;d4;s9s11;s10s12;s13s14;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;0,1,0;1,0,0;1,1,0;-4.6909,-6.6073,0;-4.9497,-5.6414,0;-2.639,1.1895,0;-1.673,1.4483,0;-5.2086,-4.6754,0;-3.6049,.9306,0;-5.7262,-2.7436,0;-5.5367,.413,0;-5.985,-1.7777,0;-6.5027,.1542,0;-.7071,-.7071,0;-.7071,1.7071,0;1.7071,-.7071,0;1.7071,1.7071,0;-5.4674,-3.7095,0;-4.5708,.6718,0;-6.2438,-.8117,0;-4.208,-6.4779,0;-5.1739,-6.7367,0;-4.5615,-7.0903,0;-4.4668,-5.512,0;-5.4327,-5.7708,0;-2.5095,.7065,0;-2.7684,1.6724,0;-1.8024,1.9313,0;-1.5436,.9653,0;-5.6915,-4.8048,0;-4.7256,-4.546,0;-3.4755,.4477,0;-3.7343,1.4136,0;-5.2432,-2.6142,0;-6.2092,-2.873,0;-5.6661,.896,0;-5.4073,-.07,0;-6.468,-1.9071,0;-5.5021,-1.6482,0;-6.9856,.0248,0;-6.6321,.6372,0;-.5777,-1.1901,0;-1.1901,-.5777,0;-.5777,2.1901,0;

Duplicates DB03077

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03077.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03077.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03077.sdf

Formula	C₁₄H₂₄N₂O₅
MW	300.35
InChIKey	ZUVPNXOKAPTNLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	0.8392
PSA	99.88
MR	75.9881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.41661
PM7_Total_Energy_ev	-3889.76944
PM7_Electronic_Energy_ev	-28932.57092
PM7_Dipole_Debye	8.99964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.009
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	323.28
PM7_COSMO_Volue_cubic_ang	376.1
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	7.009
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-3.3535
PM7_Electronigativity_ev	3.3535
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	1.5382249008343591
OPENEYE_Name	3-amino-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]cyclobut-3-ene-1,2-dione
SMILES	c1(c(c(=O)c1=O)NCCCOCCOCCOCCC)N
Canonical_SMILES	CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O
InChI	1/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3
InChI_3D	1S/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3
AuxInfo	1/0/N:5,6,7,8,9,10,11,12,13,14,1,2,3,4,15,16,17,18,19,20,21/rA:45nCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2s3;;s5;;s7;s6;s7;;;s11;s12;s1;s2s8;d3;d4;s9s11;s10s12;s13s14;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;0,1,0;1,0,0;1,1,0;-4.6909,-6.6073,0;-4.9497,-5.6414,0;-2.639,1.1895,0;-1.673,1.4483,0;-5.2086,-4.6754,0;-3.6049,.9306,0;-5.7262,-2.7436,0;-5.5367,.413,0;-5.985,-1.7777,0;-6.5027,.1542,0;-.7071,-.7071,0;-.7071,1.7071,0;1.7071,-.7071,0;1.7071,1.7071,0;-5.4674,-3.7095,0;-4.5708,.6718,0;-6.2438,-.8117,0;-4.208,-6.4779,0;-5.1739,-6.7367,0;-4.5615,-7.0903,0;-4.4668,-5.512,0;-5.4327,-5.7708,0;-2.5095,.7065,0;-2.7684,1.6724,0;-1.8024,1.9313,0;-1.5436,.9653,0;-5.6915,-4.8048,0;-4.7256,-4.546,0;-3.4755,.4477,0;-3.7343,1.4136,0;-5.2432,-2.6142,0;-6.2092,-2.873,0;-5.6661,.896,0;-5.4073,-.07,0;-6.468,-1.9071,0;-5.5021,-1.6482,0;-6.9856,.0248,0;-6.6321,.6372,0;-.5777,-1.1901,0;-1.1901,-.5777,0;-.5777,2.1901,0;
Duplicates	DB03077
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03077.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03077.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03077.sdf