CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06924_t1 (6253)

Formula C₁₀H₁₀NO₄

MW 208.19

InChIKey GCXOTBPCUQHSAO-LNUKHFMHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 1.7298

PSA 83.12

MR 55.7058

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.58248

PM7_Total_Energy_ev -2729.8122

PM7_Electronic_Energy_ev -15136.70875

PM7_Dipole_Debye 11.23989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.969

PM7_LUMO_Energy_ev 2.866

PM7_COSMO_Area_square_ang 228.49

PM7_COSMO_Volue_cubic_ang 243.17

PM7_Electron_Affinity_ev -2.866

PM7_Ionization_Energy_ev 4.969

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -1.0515

PM7_Electronigativity_ev 1.0515

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 0.14111707083599234

OPENEYE_Name (2~{R})-2-benzyl-3-nitro-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])CN(=O)=O

Canonical_SMILES OC(=O)[C@@H](CN(=O)=O)Cc1ccccc1

InChI 1/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/p-1/fC10H10NO4/q-1

InChI_3D 1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,11,13,15,12,14/E:(2,3)(4,5)(12,13)(14,15)/F:m/E:m/CRV:11.5/rA:25cCCCCCCCCCCNOOOO-HHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;s9;d11;d7;d11;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,6.0104,0;-.866,6.5104,0;1.5,3.1444,0;.866,6.5104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;

Duplicates DB06924_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t1.sdf

Formula	C₁₀H₁₀NO₄
MW	208.19
InChIKey	GCXOTBPCUQHSAO-LNUKHFMHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	1.7298
PSA	83.12
MR	55.7058
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.58248
PM7_Total_Energy_ev	-2729.8122
PM7_Electronic_Energy_ev	-15136.70875
PM7_Dipole_Debye	11.23989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.969
PM7_LUMO_Energy_ev	2.866
PM7_COSMO_Area_square_ang	228.49
PM7_COSMO_Volue_cubic_ang	243.17
PM7_Electron_Affinity_ev	-2.866
PM7_Ionization_Energy_ev	4.969
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-1.0515
PM7_Electronigativity_ev	1.0515
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	0.14111707083599234
OPENEYE_Name	(2~{R})-2-benzyl-3-nitro-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])CN(=O)=O
Canonical_SMILES	OC(=O)[C@@H](CN(=O)=O)Cc1ccccc1
InChI	1/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/p-1/fC10H10NO4/q-1
InChI_3D	1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,11,13,15,12,14/E:(2,3)(4,5)(12,13)(14,15)/F:m/E:m/CRV:11.5/rA:25cCCCCCCCCCCNOOOO-HHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;s9;d11;d7;d11;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,6.0104,0;-.866,6.5104,0;1.5,3.1444,0;.866,6.5104,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;
Duplicates	DB06924_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06924_t1.sdf