CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16333_p0 (13007)

Formula C₁₉H₂₈N₂O₃

MW 332.44

InChIKey LZYWLEPSQNXESC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.989

PSA 70.59

MR 98.8054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.73224

PM7_Total_Energy_ev -3971.3812

PM7_Electronic_Energy_ev -34060.34467

PM7_Dipole_Debye 5.06061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.427

PM7_LUMO_Energy_ev 0.142

PM7_COSMO_Area_square_ang 345.65

PM7_COSMO_Volue_cubic_ang 425.33

PM7_Electron_Affinity_ev -0.142

PM7_Ionization_Energy_ev 8.427

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.1425

PM7_Electronigativity_ev 4.1425

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.0026031333877934

OPENEYE_Name (2~{S})-6-hydroxy-2,5,7,8-tetramethyl-~{N}-[(3~{R})-3-piperidyl]chromane-2-carboxamide

SMILES c12c(c(c(c(c1OC(CC2)(C(=O)NC3CCCNC3)C)C)C)O)C

Canonical_SMILES Cc1c2O[C@@](C)(CCc2c(c(c1C)O)C)C(=O)N[C@@H]1CCCNC1

InChI 1/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)22)7-8-19(4,24-17)18(23)21-14-6-5-9-20-10-14/h14,20,22H,5-10H2,1-4H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)22)7-8-19(4,24-17)18(23)21-14-6-5-9-20-10-14/h14,20,22H,5-10H2,1-4H3,(H,21,23)/t14-,19+/m1/s1

AuxInfo 1/1/N:18,17,16,19,10,11,8,9,12,13,4,3,2,14,1,6,5,7,15,20,21,24,22,23/F:m/rA:52cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1;s8;;s10;s10;;s11s13;s7s9;s2;s3;s4;s15;s12s13;s7s14;d7;s5s15;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s24;/rC:5.6615,.909,0;6.5265,.407,0;4.7861,-.6017,0;5.661,-1.0979,0;4.7897,.4052,0;6.5311,-.5936,0;2.9341,1.7391,0;5.6613,1.9105,0;4.791,2.4156,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.9191,1.9118,0;7.3919,.9081,0;3.9211,-1.1035,0;5.6657,-2.0979,0;3.321,3.5564,0;0,2.0104,0;2.5912,.7997,0;2.2921,2.5057,0;3.9174,.9027,0;7.3987,-1.0908,0;5.833,2.3801,0;6.1536,1.8233,0;4.4698,2.7988,0;5.1129,2.7982,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;7.1414,1.3408,0;7.6424,.4754,0;7.8246,1.1586,0;4.172,-1.536,0;3.6702,-.671,0;3.4886,-1.3544,0;6.1657,-2.0955,0;5.1657,-2.1003,0;5.6681,-2.5979,0;3.7909,3.7273,0;2.8511,3.3855,0;3.1501,4.0263,0;0,2.5104,0;2.9122,.4164,0;7.8309,-.8395,0;

Duplicates DB16333_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16333_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16333_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16333_p0.sdf

Formula	C₁₉H₂₈N₂O₃
MW	332.44
InChIKey	LZYWLEPSQNXESC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.989
PSA	70.59
MR	98.8054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.73224
PM7_Total_Energy_ev	-3971.3812
PM7_Electronic_Energy_ev	-34060.34467
PM7_Dipole_Debye	5.06061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.427
PM7_LUMO_Energy_ev	0.142
PM7_COSMO_Area_square_ang	345.65
PM7_COSMO_Volue_cubic_ang	425.33
PM7_Electron_Affinity_ev	-0.142
PM7_Ionization_Energy_ev	8.427
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.1425
PM7_Electronigativity_ev	4.1425
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.0026031333877934
OPENEYE_Name	(2~{S})-6-hydroxy-2,5,7,8-tetramethyl-~{N}-[(3~{R})-3-piperidyl]chromane-2-carboxamide
SMILES	c12c(c(c(c(c1OC(CC2)(C(=O)NC3CCCNC3)C)C)C)O)C
Canonical_SMILES	Cc1c2O[C@@](C)(CCc2c(c(c1C)O)C)C(=O)N[C@@H]1CCCNC1
InChI	1/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)22)7-8-19(4,24-17)18(23)21-14-6-5-9-20-10-14/h14,20,22H,5-10H2,1-4H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H28N2O3/c1-11-12(2)17-15(13(3)16(11)22)7-8-19(4,24-17)18(23)21-14-6-5-9-20-10-14/h14,20,22H,5-10H2,1-4H3,(H,21,23)/t14-,19+/m1/s1
AuxInfo	1/1/N:18,17,16,19,10,11,8,9,12,13,4,3,2,14,1,6,5,7,15,20,21,24,22,23/F:m/rA:52cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1;s8;;s10;s10;;s11s13;s7s9;s2;s3;s4;s15;s12s13;s7s14;d7;s5s15;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s24;/rC:5.6615,.909,0;6.5265,.407,0;4.7861,-.6017,0;5.661,-1.0979,0;4.7897,.4052,0;6.5311,-.5936,0;2.9341,1.7391,0;5.6613,1.9105,0;4.791,2.4156,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.9191,1.9118,0;7.3919,.9081,0;3.9211,-1.1035,0;5.6657,-2.0979,0;3.321,3.5564,0;0,2.0104,0;2.5912,.7997,0;2.2921,2.5057,0;3.9174,.9027,0;7.3987,-1.0908,0;5.833,2.3801,0;6.1536,1.8233,0;4.4698,2.7988,0;5.1129,2.7982,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;7.1414,1.3408,0;7.6424,.4754,0;7.8246,1.1586,0;4.172,-1.536,0;3.6702,-.671,0;3.4886,-1.3544,0;6.1657,-2.0955,0;5.1657,-2.1003,0;5.6681,-2.5979,0;3.7909,3.7273,0;2.8511,3.3855,0;3.1501,4.0263,0;0,2.5104,0;2.9122,.4164,0;7.8309,-.8395,0;
Duplicates	DB16333_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16333_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16333_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16333_p0.sdf