CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00449_s0_p7 (461)

Formula C₁₉H₃₀NO₅

MW 352.45

InChIKey OCUJLLGVOUDECM-DYVKPHDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 1.8162

PSA 89.44

MR 97.5632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.9392

PM7_Total_Energy_ev -4396.02695

PM7_Electronic_Energy_ev -36773.79393

PM7_Dipole_Debye 19.23814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.146

PM7_LUMO_Energy_ev -3.733

PM7_COSMO_Area_square_ang 387.07

PM7_COSMO_Volue_cubic_ang 464.37

PM7_Electron_Affinity_ev 3.733

PM7_Ionization_Energy_ev 12.146

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -7.9395

PM7_Electronigativity_ev 7.9395

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 7.492649500772614

OPENEYE_Name [(2~{R})-2-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-hydroxy-ethyl]-methyl-ammonium

SMILES c1cc(c(cc1C(C[NH2+]C)O)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C

Canonical_SMILES C[NH2+]C[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/p+1/fC19H30NO5/h20H/q+1

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/p+1/t13-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;4.9777,-1.8835,0;3.2471,-.881,0;2.3818,-.3797,0;-2.6054,3.4976,0;.866,4.5104,0;4.1124,-1.3822,0;-.8734,3.5027,0;1.7321,3.0104,0;2.883,.4856,0;-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;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;3.4977,-.4483,0;2.9964,-1.3136,0;2.1311,-.8123,0;3.8617,-1.8149,0;3.383,.4849,0;4.363,-.9496,0;

Duplicates DB00449_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p7.sdf

Formula	C₁₉H₃₀NO₅
MW	352.45
InChIKey	OCUJLLGVOUDECM-DYVKPHDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	1.8162
PSA	89.44
MR	97.5632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.9392
PM7_Total_Energy_ev	-4396.02695
PM7_Electronic_Energy_ev	-36773.79393
PM7_Dipole_Debye	19.23814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.146
PM7_LUMO_Energy_ev	-3.733
PM7_COSMO_Area_square_ang	387.07
PM7_COSMO_Volue_cubic_ang	464.37
PM7_Electron_Affinity_ev	3.733
PM7_Ionization_Energy_ev	12.146
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-7.9395
PM7_Electronigativity_ev	7.9395
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	7.492649500772614
OPENEYE_Name	[(2~{R})-2-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-hydroxy-ethyl]-methyl-ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C)O)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
Canonical_SMILES	C[NH2+]C[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/p+1/fC19H30NO5/h20H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;4.9777,-1.8835,0;3.2471,-.881,0;2.3818,-.3797,0;-2.6054,3.4976,0;.866,4.5104,0;4.1124,-1.3822,0;-.8734,3.5027,0;1.7321,3.0104,0;2.883,.4856,0;-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;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;3.4977,-.4483,0;2.9964,-1.3136,0;2.1311,-.8123,0;3.8617,-1.8149,0;3.383,.4849,0;4.363,-.9496,0;
Duplicates	DB00449_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00449_s0_p7.sdf