CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15412_s0_p7 (12449)

Formula C₁₃H₂₀N₂O₄

MW 268.31

InChIKey JUQMLSGOTNKJKI-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP -0.2714

PSA 71.28

MR 75.9045

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.90202

PM7_Total_Energy_ev -3419.17538

PM7_Electronic_Energy_ev -25914.01716

PM7_Dipole_Debye 9.42593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 256.6

PM7_COSMO_Volue_cubic_ang 311.28

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 2.2528042418469125

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S})-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

SMILES C(=O)(C1C(C2CCC1O2)C(=O)[O-])N3CC[NH+](CC3)C

Canonical_SMILES C[N@@H+]1CCN(CC1)C(=O)[C@H]1[C@@H]2CC[C@H]([C@H]1C(=O)O)O2

InChI 1/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/f/h14H

InChI_3D 1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/p+1/t8-,9+,10-,11+/m0/s1

AuxInfo 1/1/N:13,3,4,7,8,5,6,11,12,9,10,1,2,15,14,16,17,19,18/E:(4,5)(6,7)(17,18)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+OOOO-HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1;s2s9;s3s9;s4s10;;s1s5s6;s7s8s13;d1;d2;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s15;/rC:.8674,-1.4976,0;-3.3737,-2.2571,0;-.3313,-4.101,0;-1.3326,-4.2845,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6481,-2.3726,0;-1.6495,-2.5561,0;.0085,-3.1605,0;-1.9968,-3.5131,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-4.0143,-3.025,0;-.9026,-3.751,0;-3.7184,-1.3184,0;-.3287,-4.601,0;.1614,-4.1859,0;-1.763,-4.5392,0;-1.1575,-4.7529,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.8207,-1.9033,0;-1.6519,-2.0561,0;.5009,-3.074,0;-2.4886,-3.6032,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;

Duplicates DB15412_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p7.sdf

Formula	C₁₃H₂₀N₂O₄
MW	268.31
InChIKey	JUQMLSGOTNKJKI-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	-0.2714
PSA	71.28
MR	75.9045
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.90202
PM7_Total_Energy_ev	-3419.17538
PM7_Electronic_Energy_ev	-25914.01716
PM7_Dipole_Debye	9.42593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	256.6
PM7_COSMO_Volue_cubic_ang	311.28
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	2.2528042418469125
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILES	C(=O)(C1C(C2CCC1O2)C(=O)[O-])N3CC[NH+](CC3)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)C(=O)[C@H]1[C@@H]2CC[C@H]([C@H]1C(=O)O)O2
InChI	1/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/f/h14H
InChI_3D	1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/p+1/t8-,9+,10-,11+/m0/s1
AuxInfo	1/1/N:13,3,4,7,8,5,6,11,12,9,10,1,2,15,14,16,17,19,18/E:(4,5)(6,7)(17,18)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+OOOO-HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1;s2s9;s3s9;s4s10;;s1s5s6;s7s8s13;d1;d2;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s15;/rC:.8674,-1.4976,0;-3.3737,-2.2571,0;-.3313,-4.101,0;-1.3326,-4.2845,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6481,-2.3726,0;-1.6495,-2.5561,0;.0085,-3.1605,0;-1.9968,-3.5131,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-4.0143,-3.025,0;-.9026,-3.751,0;-3.7184,-1.3184,0;-.3287,-4.601,0;.1614,-4.1859,0;-1.763,-4.5392,0;-1.1575,-4.7529,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.8207,-1.9033,0;-1.6519,-2.0561,0;.5009,-3.074,0;-2.4886,-3.6032,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;
Duplicates	DB15412_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p7.sdf