CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07823_t1 (7316)

Formula C₁₂H₁₄NO₄

MW 236.25

InChIKey GXHPSVSGLCCNOO-KMUOZXGXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.9096

PSA 82.69

MR 61.2508

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.46239

PM7_Total_Energy_ev -3031.37399

PM7_Electronic_Energy_ev -19750.14406

PM7_Dipole_Debye 10.2936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.7

PM7_LUMO_Energy_ev 4.445

PM7_COSMO_Area_square_ang 241.4

PM7_COSMO_Volue_cubic_ang 266.03

PM7_Electron_Affinity_ev -4.445

PM7_Ionization_Energy_ev 4.7

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -0.1275

PM7_Electronigativity_ev 0.1275

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 0.0017776107162383815

OPENEYE_Name (2~{S})-2-[(1~{S},7~{R})-3,5-dihydroxy-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5-dien-4-yl]propanoate

SMILES c1(c2c(c(n1C(C(=O)[O-])C)O)C3CCC2C3)O

Canonical_SMILES OC(=O)[C@@H](n1c(O)c2c(c1O)[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/h5-7,14-15H,2-4H2,1H3,(H,16,17)/p-1/fC12H14NO4/q-1

InChI_3D 1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-7,14-15H,2-4H2,1H3,(H,16,17)/t5-,6-,7+/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:m/E:m/rA:31cCCCCCCCCCCCCNOOOO-HHHHHHHHHHHHHH/rB:;;;s4;;d1;d2s7;s4s6s7;s5s6s8;;s3s11;s1s2s12;s1;s2;d3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;s14;s15;/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;-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;-.6321,-2.1368,0;-.6133,2.1432,0;

Duplicates DB07823_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t1.sdf

Formula	C₁₂H₁₄NO₄
MW	236.25
InChIKey	GXHPSVSGLCCNOO-KMUOZXGXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.9096
PSA	82.69
MR	61.2508
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.46239
PM7_Total_Energy_ev	-3031.37399
PM7_Electronic_Energy_ev	-19750.14406
PM7_Dipole_Debye	10.2936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.7
PM7_LUMO_Energy_ev	4.445
PM7_COSMO_Area_square_ang	241.4
PM7_COSMO_Volue_cubic_ang	266.03
PM7_Electron_Affinity_ev	-4.445
PM7_Ionization_Energy_ev	4.7
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-0.1275
PM7_Electronigativity_ev	0.1275
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	0.0017776107162383815
OPENEYE_Name	(2~{S})-2-[(1~{S},7~{R})-3,5-dihydroxy-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5-dien-4-yl]propanoate
SMILES	c1(c2c(c(n1C(C(=O)[O-])C)O)C3CCC2C3)O
Canonical_SMILES	OC(=O)[C@@H](n1c(O)c2c(c1O)[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/h5-7,14-15H,2-4H2,1H3,(H,16,17)/p-1/fC12H14NO4/q-1
InChI_3D	1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-7,14-15H,2-4H2,1H3,(H,16,17)/t5-,6-,7+/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:m/E:m/rA:31cCCCCCCCCCCCCNOOOO-HHHHHHHHHHHHHH/rB:;;;s4;;d1;d2s7;s4s6s7;s5s6s8;;s3s11;s1s2s12;s1;s2;d3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;s14;s15;/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;-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;-.6321,-2.1368,0;-.6133,2.1432,0;
Duplicates	DB07823_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07823_t1.sdf