CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13204 (10932)

Formula C₁₁H₁₄O₄

MW 210.23

InChIKey VGQLNJWOULYVFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 0.7707

PSA 52.6

MR 52.859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.36268

PM7_Total_Energy_ev -2720.18985

PM7_Electronic_Energy_ev -17113.74058

PM7_Dipole_Debye 0.64389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.983

PM7_LUMO_Energy_ev 0.723

PM7_COSMO_Area_square_ang 219.3

PM7_COSMO_Volue_cubic_ang 251.78

PM7_Electron_Affinity_ev -0.723

PM7_Ionization_Energy_ev 9.983

PM7_Energy_Gap_ev 10.706

PM7_Global_Hardness_ev 5.353

PM7_Global_Softness_ev 0.18681113394358304

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.33825

PM7_Electrophilicity_ev 2.0023257986175977

OPENEYE_Name dimethyl (1~{S},2~{R},3~{S},4~{R})-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

SMILES C1=CC2CC1C(C2C(=O)OC)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)OC)C2

InChI 1/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3

InChI_3D 1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9+

AuxInfo 1/0/N:10,11,1,2,5,6,7,8,9,3,4,12,13,14,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1s5;s2s5;s3s6;s4s7s8;;;d3;d4;s3s10;s4s11;s1;s2;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;0,1.018,0;-2.0929,-.942,0;-3.48,.7107,0;-.4473,.4988,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,0,0;-1.7572,1.018,0;-1.7806,-2.6456,0;-3.7841,2.4159,0;-3.0765,-1.1223,0;-3.8202,-.2296,0;-1.4449,-1.7037,0;-4.1243,1.4755,0;.4336,-.249,0;.4337,1.2667,0;-.0511,.8038,0;-.0506,.1945,0;-.8602,-1.0038,0;-.8786,2.0322,0;-2.2499,.0852,0;-1.9301,1.4872,0;-1.3096,-2.8135,0;-1.9484,-3.1166,0;-2.2516,-2.4778,0;-4.2543,2.586,0;-3.314,2.2458,0;-3.6141,2.886,0;

Duplicates DB13204

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13204.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13204.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13204.sdf

Formula	C₁₁H₁₄O₄
MW	210.23
InChIKey	VGQLNJWOULYVFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	0.7707
PSA	52.6
MR	52.859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.36268
PM7_Total_Energy_ev	-2720.18985
PM7_Electronic_Energy_ev	-17113.74058
PM7_Dipole_Debye	0.64389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.983
PM7_LUMO_Energy_ev	0.723
PM7_COSMO_Area_square_ang	219.3
PM7_COSMO_Volue_cubic_ang	251.78
PM7_Electron_Affinity_ev	-0.723
PM7_Ionization_Energy_ev	9.983
PM7_Energy_Gap_ev	10.706
PM7_Global_Hardness_ev	5.353
PM7_Global_Softness_ev	0.18681113394358304
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.33825
PM7_Electrophilicity_ev	2.0023257986175977
OPENEYE_Name	dimethyl (1~{S},2~{R},3~{S},4~{R})-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILES	C1=CC2CC1C(C2C(=O)OC)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)OC)C2
InChI	1/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3
InChI_3D	1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8-,9+
AuxInfo	1/0/N:10,11,1,2,5,6,7,8,9,3,4,12,13,14,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:29cCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1s5;s2s5;s3s6;s4s7s8;;;d3;d4;s3s10;s4s11;s1;s2;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;0,1.018,0;-2.0929,-.942,0;-3.48,.7107,0;-.4473,.4988,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,0,0;-1.7572,1.018,0;-1.7806,-2.6456,0;-3.7841,2.4159,0;-3.0765,-1.1223,0;-3.8202,-.2296,0;-1.4449,-1.7037,0;-4.1243,1.4755,0;.4336,-.249,0;.4337,1.2667,0;-.0511,.8038,0;-.0506,.1945,0;-.8602,-1.0038,0;-.8786,2.0322,0;-2.2499,.0852,0;-1.9301,1.4872,0;-1.3096,-2.8135,0;-1.9484,-3.1166,0;-2.2516,-2.4778,0;-4.2543,2.586,0;-3.314,2.2458,0;-3.6141,2.886,0;
Duplicates	DB13204
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13204.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13204.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13204.sdf