CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00449_s0_p0 (460)

Formula C₁₉H₂₉NO₅

MW 351.44

InChIKey OCUJLLGVOUDECM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.2333

PSA 84.86

MR 96.3055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.01289

PM7_Total_Energy_ev -4388.68407

PM7_Electronic_Energy_ev -36532.64614

PM7_Dipole_Debye 3.89831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 381.23

PM7_COSMO_Volue_cubic_ang 460.64

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 2.4996388888888887

OPENEYE_Name [2-(2,2-dimethylpropanoyloxy)-4-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate

SMILES c1cc(c(cc1C(CNC)O)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C

Canonical_SMILES CNC[C@@H](c1ccc(c(c1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O

InChI 1/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3

InChI_3D 1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/t13-/m0/s1

AuxInfo 1/0/N:9,10,11,12,13,14,15,1,2,3,16,4,17,5,6,7,8,18,19,20,23,21,22,24,25/E:(1,2,3)(4,5,6)/rA:54cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;;;;;s4s16;s7s9s10s11;s8s12s13s14;s15s16;d7;d8;s17;s5s7;s6s8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7379,3.0001,0;.866,3.5104,0;-2.108,4.3651,0;-3.1029,2.6301,0;-3.4729,3.995,0;1.866,4.5104,0;-.134,4.5104,0;.866,5.5104,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;-2.6054,3.4976,0;.866,4.5104,0;3.4634,-1.0063,0;-.8734,3.5027,0;1.7321,3.0104,0;2.2341,.8615,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.5417,4.6138,0;-1.6743,4.1164,0;-1.8593,4.7988,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.3516,2.1963,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-3.9067,4.2437,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;-.134,5.0104,0;-.134,4.0104,0;-.634,4.5104,0;1.366,5.5104,0;.366,5.5104,0;.866,6.0104,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;2.7341,.8608,0;

Duplicates DB00449_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p0.sdf

Formula	C₁₉H₂₉NO₅
MW	351.44
InChIKey	OCUJLLGVOUDECM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.2333
PSA	84.86
MR	96.3055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.01289
PM7_Total_Energy_ev	-4388.68407
PM7_Electronic_Energy_ev	-36532.64614
PM7_Dipole_Debye	3.89831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	381.23
PM7_COSMO_Volue_cubic_ang	460.64
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	2.4996388888888887
OPENEYE_Name	[2-(2,2-dimethylpropanoyloxy)-4-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate
SMILES	c1cc(c(cc1C(CNC)O)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
Canonical_SMILES	CNC[C@@H](c1ccc(c(c1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O
InChI	1/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3
InChI_3D	1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/t13-/m0/s1
AuxInfo	1/0/N:9,10,11,12,13,14,15,1,2,3,16,4,17,5,6,7,8,18,19,20,23,21,22,24,25/E:(1,2,3)(4,5,6)/rA:54cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;;;;;s4s16;s7s9s10s11;s8s12s13s14;s15s16;d7;d8;s17;s5s7;s6s8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7379,3.0001,0;.866,3.5104,0;-2.108,4.3651,0;-3.1029,2.6301,0;-3.4729,3.995,0;1.866,4.5104,0;-.134,4.5104,0;.866,5.5104,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;-2.6054,3.4976,0;.866,4.5104,0;3.4634,-1.0063,0;-.8734,3.5027,0;1.7321,3.0104,0;2.2341,.8615,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.5417,4.6138,0;-1.6743,4.1164,0;-1.8593,4.7988,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.3516,2.1963,0;-3.2242,4.4288,0;-3.7217,3.5613,0;-3.9067,4.2437,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;-.134,5.0104,0;-.134,4.0104,0;-.634,4.5104,0;1.366,5.5104,0;.366,5.5104,0;.866,6.0104,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;2.7341,.8608,0;
Duplicates	DB00449_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p0.sdf