CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07293 (6707)

Formula C₁₁H₁₃NO₃

MW 207.23

InChIKey GVRXLHLFAABVLJ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.8927

PSA 55.4

MR 55.3117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.13049

PM7_Total_Energy_ev -2598.77935

PM7_Electronic_Energy_ev -14637.10028

PM7_Dipole_Debye 1.63545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 251.28

PM7_COSMO_Volue_cubic_ang 256.21

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 9.61

PM7_Global_Hardness_ev 4.805

PM7_Global_Softness_ev 0.2081165452653486

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.20125

PM7_Electrophilicity_ev 2.5848341311134235

OPENEYE_Name benzyl ~{N}-acetonylcarbamate

SMILES c1ccc(cc1)COC(=O)NCC(=O)C

Canonical_SMILES O=C(NCC(=O)C)OCc1ccccc1

InChI 1/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)/f/h12H

InChI_3D 1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)

AuxInfo 1/1/N:9,1,2,3,4,5,11,10,7,6,8,12,13,14,15/E:(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6;s7;s8s11;d7;d8;s8s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,6.5104,0;.866,4.5104,0;2.5981,7.5104,0;0,3.0104,0;1.732,6.0104,0;.866,5.5104,0;3.4641,6.0104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0981,7.5104,0;2.0981,7.5104,0;2.5981,8.0104,0;.5,3.0104,0;-.5,3.0104,0;1.482,6.4434,0;1.982,5.5774,0;.433,5.7604,0;

Duplicates DB07293

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07293.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07293.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07293.sdf

Formula	C₁₁H₁₃NO₃
MW	207.23
InChIKey	GVRXLHLFAABVLJ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.8927
PSA	55.4
MR	55.3117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.13049
PM7_Total_Energy_ev	-2598.77935
PM7_Electronic_Energy_ev	-14637.10028
PM7_Dipole_Debye	1.63545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	251.28
PM7_COSMO_Volue_cubic_ang	256.21
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	9.61
PM7_Global_Hardness_ev	4.805
PM7_Global_Softness_ev	0.2081165452653486
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.20125
PM7_Electrophilicity_ev	2.5848341311134235
OPENEYE_Name	benzyl ~{N}-acetonylcarbamate
SMILES	c1ccc(cc1)COC(=O)NCC(=O)C
Canonical_SMILES	O=C(NCC(=O)C)OCc1ccccc1
InChI	1/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)/f/h12H
InChI_3D	1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
AuxInfo	1/1/N:9,1,2,3,4,5,11,10,7,6,8,12,13,14,15/E:(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6;s7;s8s11;d7;d8;s8s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,6.5104,0;.866,4.5104,0;2.5981,7.5104,0;0,3.0104,0;1.732,6.0104,0;.866,5.5104,0;3.4641,6.0104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0981,7.5104,0;2.0981,7.5104,0;2.5981,8.0104,0;.5,3.0104,0;-.5,3.0104,0;1.482,6.4434,0;1.982,5.5774,0;.433,5.7604,0;
Duplicates	DB07293
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07293.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07293.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07293.sdf