CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08989 (8620)

Formula C₁₂H₁₇NO₃

MW 223.27

InChIKey BQJODPIMMWWMFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.8828

PSA 49.77

MR 62.4685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.46218

PM7_Total_Energy_ev -2775.35867

PM7_Electronic_Energy_ev -17724.44012

PM7_Dipole_Debye 3.96963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 256.47

PM7_COSMO_Volue_cubic_ang 284.07

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 2.363433490511119

OPENEYE_Name ~{N},~{N}-diethyl-4-hydroxy-3-methoxy-benzamide

SMILES c1cc(c(cc1C(=O)N(CC)CC)OC)O

Canonical_SMILES CCN(C(=O)c1ccc(c(c1)OC)O)CC

InChI 1/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3

InChI_3D 1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,5,6,7,13,15,14,16/E:(1,2)(4,5)/rA:33nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s9;s7s11s12;d7;s5;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2514,2.119,0;4.9791,-.8835,0;.866,3.5104,0;3.25,1.119,0;4.1138,-.3822,0;3.2485,.119,0;2.3803,-1.3797,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2522,2.619,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.75,1.1183,0;2.75,1.1198,0;4.3645,.0504,0;3.8632,-.8149,0;-2.1673,1.7489,0;

Duplicates DB08989

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08989.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08989.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08989.sdf

Formula	C₁₂H₁₇NO₃
MW	223.27
InChIKey	BQJODPIMMWWMFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.8828
PSA	49.77
MR	62.4685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.46218
PM7_Total_Energy_ev	-2775.35867
PM7_Electronic_Energy_ev	-17724.44012
PM7_Dipole_Debye	3.96963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	256.47
PM7_COSMO_Volue_cubic_ang	284.07
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	2.363433490511119
OPENEYE_Name	~{N},~{N}-diethyl-4-hydroxy-3-methoxy-benzamide
SMILES	c1cc(c(cc1C(=O)N(CC)CC)OC)O
Canonical_SMILES	CCN(C(=O)c1ccc(c(c1)OC)O)CC
InChI	1/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3
InChI_3D	1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,5,6,7,13,15,14,16/E:(1,2)(4,5)/rA:33nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s9;s7s11s12;d7;s5;s6s10;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;3.2514,2.119,0;4.9791,-.8835,0;.866,3.5104,0;3.25,1.119,0;4.1138,-.3822,0;3.2485,.119,0;2.3803,-1.3797,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7514,2.1198,0;3.7514,2.1183,0;3.2522,2.619,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.75,1.1183,0;2.75,1.1198,0;4.3645,.0504,0;3.8632,-.8149,0;-2.1673,1.7489,0;
Duplicates	DB08989
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08989.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08989.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08989.sdf