CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07823_t0 (7315)

Formula C₁₂H₁₅NO₄

MW 237.25

InChIKey REFMTLIXGKZVDF-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 0.4285

PSA 74.68

MR 62.4388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.64537

PM7_Total_Energy_ev -3044.66045

PM7_Electronic_Energy_ev -20408.18158

PM7_Dipole_Debye 2.64698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.55

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 235.48

PM7_COSMO_Volue_cubic_ang 274.22

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 10.55

PM7_Energy_Gap_ev 10.586

PM7_Global_Hardness_ev 5.293

PM7_Global_Softness_ev 0.1889287738522577

PM7_Chemical_Potential_ev -5.257

PM7_Electronigativity_ev 5.257

PM7_Back_Donation_Energy_ev -1.32325

PM7_Electrophilicity_ev 2.6106224258454565

OPENEYE_Name (2~{S})-2-[(1~{S},2~{S},6~{R},7~{R})-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]propanoic acid

SMILES C1(=O)C2C(C(=O)N1C(C(=O)O)C)C3CCC2C3

Canonical_SMILES OC(=O)[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2CC1)C

InChI 1/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1

AuxInfo 1/1/N:11,4,5,6,12,9,10,7,8,1,2,3,13,14,15,16,17/E:(2,3)(6,7)(8,9)(10,11)(14,15)(16,17)/F:11,4,5,6,12,9,10,7,8,1,2,3,13,14,15,17,16/E:(2,3)(6,7)(8,9)(10,11)(14,15)/rA:32cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s2s7;s4s6s7;s5s6s8;;s3s11;s1s2s12;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s17;/rC:-.5982,-.8144,0;-.5899,.8205,0;2,-.0102,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.9659,-.0171,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;.9949,-1.0051,0;1,-.0051,0;;-.2952,-1.7674,0;-.2793,1.771,0;2.4956,-.8788,0;2.5044,.8533,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-3.3513,-.3357,0;-3.3524,.3001,0;-1.495,-.9956,0;-1.9803,.2574,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.4949,-1.0076,0;.4949,-1.0025,0;.9923,-1.5051,0;1.0025,.4949,0;3.0044,.8507,0;

Duplicates DB07823_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t0.sdf

Formula	C₁₂H₁₅NO₄
MW	237.25
InChIKey	REFMTLIXGKZVDF-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	0.4285
PSA	74.68
MR	62.4388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.64537
PM7_Total_Energy_ev	-3044.66045
PM7_Electronic_Energy_ev	-20408.18158
PM7_Dipole_Debye	2.64698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.55
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	235.48
PM7_COSMO_Volue_cubic_ang	274.22
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	10.55
PM7_Energy_Gap_ev	10.586
PM7_Global_Hardness_ev	5.293
PM7_Global_Softness_ev	0.1889287738522577
PM7_Chemical_Potential_ev	-5.257
PM7_Electronigativity_ev	5.257
PM7_Back_Donation_Energy_ev	-1.32325
PM7_Electrophilicity_ev	2.6106224258454565
OPENEYE_Name	(2~{S})-2-[(1~{S},2~{S},6~{R},7~{R})-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]propanoic acid
SMILES	C1(=O)C2C(C(=O)N1C(C(=O)O)C)C3CCC2C3
Canonical_SMILES	OC(=O)[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2CC1)C
InChI	1/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1
AuxInfo	1/1/N:11,4,5,6,12,9,10,7,8,1,2,3,13,14,15,16,17/E:(2,3)(6,7)(8,9)(10,11)(14,15)(16,17)/F:11,4,5,6,12,9,10,7,8,1,2,3,13,14,15,17,16/E:(2,3)(6,7)(8,9)(10,11)(14,15)/rA:32cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s2s7;s4s6s7;s5s6s8;;s3s11;s1s2s12;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s17;/rC:-.5982,-.8144,0;-.5899,.8205,0;2,-.0102,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.9659,-.0171,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;.9949,-1.0051,0;1,-.0051,0;;-.2952,-1.7674,0;-.2793,1.771,0;2.4956,-.8788,0;2.5044,.8533,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-3.3513,-.3357,0;-3.3524,.3001,0;-1.495,-.9956,0;-1.9803,.2574,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.4949,-1.0076,0;.4949,-1.0025,0;.9923,-1.5051,0;1.0025,.4949,0;3.0044,.8507,0;
Duplicates	DB07823_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t0.sdf