CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13497_s0 (11257)

Formula C₁₉H₃₂NO₂

MW 306.47

InChIKey UPPMZCXMQRVMME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 3.8459

PSA 26.3

MR 92.7514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.37734

PM7_Total_Energy_ev -3536.54805

PM7_Electronic_Energy_ev -29541.28215

PM7_Dipole_Debye 17.47282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.678

PM7_LUMO_Energy_ev -4.011

PM7_COSMO_Area_square_ang 364.75

PM7_COSMO_Volue_cubic_ang 428.31

PM7_Electron_Affinity_ev 4.011

PM7_Ionization_Energy_ev 11.678

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -7.8445

PM7_Electronigativity_ev 7.8445

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 8.026109332202948

OPENEYE_Name diethyl-methyl-[2-[(2~{S},3~{R})-3-methyl-2-phenyl-pentanoyl]oxyethyl]ammonium

SMILES c1ccc(cc1)C(C(=O)OCC[N+](C)(CC)CC)C(C)CC

Canonical_SMILES CC[C@H]([C@@H](c1ccccc1)C(=O)OCC[N+](CC)(CC)C)C

InChI 1/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1

InChI_3D 1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1/t16-,18+/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,13,14,15,1,2,3,4,5,16,17,19,6,18,7,20,21,22/E:(2,3)(7,8)(10,11)(12,13)/CRV:20+1/rA:54cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s9;s10;;s16;s6s7;s11s13s18;s12s14s15s16;d7;s7s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;3,3.7604,0;-4.5,2.6264,0;-4.5,6.6264,0;1,4.7604,0;-5.5,4.6264,0;2,3.7604,0;-4.5,3.6264,0;-4.5,5.6264,0;-3.5,4.6264,0;-2.5,4.6264,0;0,3.7604,0;1,3.7604,0;-4.5,4.6264,0;-1.5,2.8944,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,4.2604,0;3,3.2604,0;3.5,3.7604,0;-5,2.6264,0;-4,2.6264,0;-4.5,2.1264,0;-4,6.6264,0;-5,6.6264,0;-4.5,7.1264,0;.5,4.7604,0;1.5,4.7604,0;1,5.2604,0;-5.5,5.1264,0;-5.5,4.1264,0;-6,4.6264,0;2,3.2604,0;2,4.2604,0;-4,3.6264,0;-5,3.6264,0;-5,5.6264,0;-4,5.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;-2.5,4.1264,0;-2.5,5.1264,0;0,4.2604,0;1,3.2604,0;

Duplicates DB13497_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13497_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13497_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13497_s0.sdf

Formula	C₁₉H₃₂NO₂
MW	306.47
InChIKey	UPPMZCXMQRVMME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	3.8459
PSA	26.3
MR	92.7514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.37734
PM7_Total_Energy_ev	-3536.54805
PM7_Electronic_Energy_ev	-29541.28215
PM7_Dipole_Debye	17.47282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.678
PM7_LUMO_Energy_ev	-4.011
PM7_COSMO_Area_square_ang	364.75
PM7_COSMO_Volue_cubic_ang	428.31
PM7_Electron_Affinity_ev	4.011
PM7_Ionization_Energy_ev	11.678
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-7.8445
PM7_Electronigativity_ev	7.8445
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	8.026109332202948
OPENEYE_Name	diethyl-methyl-[2-[(2~{S},3~{R})-3-methyl-2-phenyl-pentanoyl]oxyethyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)OCC[N+](C)(CC)CC)C(C)CC
Canonical_SMILES	CC[C@H]([C@@H](c1ccccc1)C(=O)OCC[N+](CC)(CC)C)C
InChI	1/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1
InChI_3D	1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1/t16-,18+/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,13,14,15,1,2,3,4,5,16,17,19,6,18,7,20,21,22/E:(2,3)(7,8)(10,11)(12,13)/CRV:20+1/rA:54cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s9;s10;;s16;s6s7;s11s13s18;s12s14s15s16;d7;s7s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;3,3.7604,0;-4.5,2.6264,0;-4.5,6.6264,0;1,4.7604,0;-5.5,4.6264,0;2,3.7604,0;-4.5,3.6264,0;-4.5,5.6264,0;-3.5,4.6264,0;-2.5,4.6264,0;0,3.7604,0;1,3.7604,0;-4.5,4.6264,0;-1.5,2.8944,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,4.2604,0;3,3.2604,0;3.5,3.7604,0;-5,2.6264,0;-4,2.6264,0;-4.5,2.1264,0;-4,6.6264,0;-5,6.6264,0;-4.5,7.1264,0;.5,4.7604,0;1.5,4.7604,0;1,5.2604,0;-5.5,5.1264,0;-5.5,4.1264,0;-6,4.6264,0;2,3.2604,0;2,4.2604,0;-4,3.6264,0;-5,3.6264,0;-5,5.6264,0;-4,5.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;-2.5,4.1264,0;-2.5,5.1264,0;0,4.2604,0;1,3.2604,0;
Duplicates	DB13497_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13497_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13497_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13497_s0.sdf