CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06842 (6156)

Formula C₁₅H₂₂N₂O₃

MW 278.35

InChIKey PDMUULPVBYQBBK-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.7556

PSA 59.59

MR 85.1424

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.88867

PM7_Total_Energy_ev -3397.71748

PM7_Electronic_Energy_ev -24153.01605

PM7_Dipole_Debye 2.15855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 321.93

PM7_COSMO_Volue_cubic_ang 350.67

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.1236670136479296

OPENEYE_Name (4~{R})-4-[(3-butoxy-4-methoxy-phenyl)methyl]imidazolidin-2-one

SMILES c1cc(c(cc1CC2CNC(=O)N2)OCCCC)OC

Canonical_SMILES CCCCOc1cc(ccc1OC)C[C@@H]1CNC(=O)N1

InChI 1/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1

AuxInfo 1/1/N:10,11,13,14,1,2,15,12,3,8,4,9,5,6,7,16,17,18,19,20/F:m/rA:42cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;s4s9;s10;s13;s14;s7s8;s7s9;d7;s5s11;s6s15;s1;s2;s3;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-2.9261,-1.1594,0;-3.8381,-1.5695,0;-3.6332,.4251,0;-2.8195,-.165,0;-4.6518,-.9794,0;-4.5535,.021,0;1.3131,.9519,0;;-.3065,.9519,0;-4.9481,4.5865,0;-5.6646,-2.3845,0;-1.9057,.2411,0;-5.0518,3.5919,0;-5.1556,2.5973,0;-5.2593,1.6027,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-5.5638,-1.3895,0;-5.363,.6081,0;-2.5213,-1.4529,0;-3.8892,-2.0669,0;-3.5798,.9223,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-4.4508,4.5347,0;-5.4454,4.6384,0;-4.8963,5.0838,0;-5.1671,-2.4348,0;-6.162,-2.3341,0;-5.715,-2.8819,0;-2.1087,.698,0;-1.7026,-.2158,0;-5.5491,3.6438,0;-4.5545,3.54,0;-5.6529,2.6492,0;-4.6582,2.5454,0;-5.7566,1.6545,0;-4.762,1.5508,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates DB06842

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06842.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06842.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06842.sdf

Formula	C₁₅H₂₂N₂O₃
MW	278.35
InChIKey	PDMUULPVBYQBBK-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.7556
PSA	59.59
MR	85.1424
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.88867
PM7_Total_Energy_ev	-3397.71748
PM7_Electronic_Energy_ev	-24153.01605
PM7_Dipole_Debye	2.15855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	321.93
PM7_COSMO_Volue_cubic_ang	350.67
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.1236670136479296
OPENEYE_Name	(4~{R})-4-[(3-butoxy-4-methoxy-phenyl)methyl]imidazolidin-2-one
SMILES	c1cc(c(cc1CC2CNC(=O)N2)OCCCC)OC
Canonical_SMILES	CCCCOc1cc(ccc1OC)C[C@@H]1CNC(=O)N1
InChI	1/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
AuxInfo	1/1/N:10,11,13,14,1,2,15,12,3,8,4,9,5,6,7,16,17,18,19,20/F:m/rA:42cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;;s4s9;s10;s13;s14;s7s8;s7s9;d7;s5s11;s6s15;s1;s2;s3;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:-2.9261,-1.1594,0;-3.8381,-1.5695,0;-3.6332,.4251,0;-2.8195,-.165,0;-4.6518,-.9794,0;-4.5535,.021,0;1.3131,.9519,0;;-.3065,.9519,0;-4.9481,4.5865,0;-5.6646,-2.3845,0;-1.9057,.2411,0;-5.0518,3.5919,0;-5.1556,2.5973,0;-5.2593,1.6027,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-5.5638,-1.3895,0;-5.363,.6081,0;-2.5213,-1.4529,0;-3.8892,-2.0669,0;-3.5798,.9223,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-4.4508,4.5347,0;-5.4454,4.6384,0;-4.8963,5.0838,0;-5.1671,-2.4348,0;-6.162,-2.3341,0;-5.715,-2.8819,0;-2.1087,.698,0;-1.7026,-.2158,0;-5.5491,3.6438,0;-4.5545,3.54,0;-5.6529,2.6492,0;-4.6582,2.5454,0;-5.7566,1.6545,0;-4.762,1.5508,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	DB06842
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06842.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06842.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06842.sdf