CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15412_s0_p0 (12448)

Formula C₁₃H₂₀N₂O₄

MW 268.31

InChIKey JUQMLSGOTNKJKI-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 1

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 -1.87

logP -0.4856

PSA 70.08

MR 74.9418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.84965

PM7_Total_Energy_ev -3420.23899

PM7_Electronic_Energy_ev -24940.99801

PM7_Dipole_Debye 6.72263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev 0.736

PM7_COSMO_Area_square_ang 272.47

PM7_COSMO_Volue_cubic_ang 316.65

PM7_Electron_Affinity_ev -0.736

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 9.692

PM7_Global_Hardness_ev 4.846

PM7_Global_Softness_ev 0.20635575732562939

PM7_Chemical_Potential_ev -4.11

PM7_Electronigativity_ev 4.11

PM7_Back_Donation_Energy_ev -1.2115

PM7_Electrophilicity_ev 1.742891044160132

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S})-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

SMILES C(=O)(C1C(C2CCC1O2)C(=O)O)N3CCN(CC3)C

Canonical_SMILES CN1CCN(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/h17H

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)/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:13,3,4,7,8,5,6,11,12,9,10,1,2,15,14,16,19,17,18/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:.8674,-2.2476,0;-1.6578,-1.5562,0;-.3313,-4.851,0;-1.3326,-5.0345,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6481,-3.1226,0;-1.6495,-3.3061,0;.0085,-3.9105,0;-1.9968,-4.2631,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.7476,0;-.7942,-1.052,0;-.9026,-4.501,0;-2.5263,-1.0603,0;-.3287,-5.351,0;.1614,-4.9359,0;-1.763,-5.2892,0;-1.1575,-5.5029,0;-.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,-2.6533,0;-2.1421,-3.2207,0;.5009,-3.824,0;-2.4886,-4.3532,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-2.5286,-.5603,0;

Duplicates DB15412_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p0.sdf

Formula	C₁₃H₂₀N₂O₄
MW	268.31
InChIKey	JUQMLSGOTNKJKI-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	1
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	-1.87
logP	-0.4856
PSA	70.08
MR	74.9418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.84965
PM7_Total_Energy_ev	-3420.23899
PM7_Electronic_Energy_ev	-24940.99801
PM7_Dipole_Debye	6.72263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	0.736
PM7_COSMO_Area_square_ang	272.47
PM7_COSMO_Volue_cubic_ang	316.65
PM7_Electron_Affinity_ev	-0.736
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	9.692
PM7_Global_Hardness_ev	4.846
PM7_Global_Softness_ev	0.20635575732562939
PM7_Chemical_Potential_ev	-4.11
PM7_Electronigativity_ev	4.11
PM7_Back_Donation_Energy_ev	-1.2115
PM7_Electrophilicity_ev	1.742891044160132
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILES	C(=O)(C1C(C2CCC1O2)C(=O)O)N3CCN(CC3)C
Canonical_SMILES	CN1CCN(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/h17H
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)/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:13,3,4,7,8,5,6,11,12,9,10,1,2,15,14,16,19,17,18/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:.8674,-2.2476,0;-1.6578,-1.5562,0;-.3313,-4.851,0;-1.3326,-5.0345,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6481,-3.1226,0;-1.6495,-3.3061,0;.0085,-3.9105,0;-1.9968,-4.2631,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.7476,0;-.7942,-1.052,0;-.9026,-4.501,0;-2.5263,-1.0603,0;-.3287,-5.351,0;.1614,-4.9359,0;-1.763,-5.2892,0;-1.1575,-5.5029,0;-.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,-2.6533,0;-2.1421,-3.2207,0;.5009,-3.824,0;-2.4886,-4.3532,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-2.5286,-.5603,0;
Duplicates	DB15412_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15412_s0_p0.sdf