CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00979_s0_p7 (1146)

Formula C₁₇H₂₆NO₃

MW 292.4

InChIKey SKYSRIRYMSLOIN-JCLWPRLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 0.763

PSA 50.97

MR 84.0025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.50975

PM7_Total_Energy_ev -3504.73759

PM7_Electronic_Energy_ev -27272.76039

PM7_Dipole_Debye 22.83269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.8

PM7_LUMO_Energy_ev -4.382

PM7_COSMO_Area_square_ang 332.58

PM7_COSMO_Volue_cubic_ang 383.43

PM7_Electron_Affinity_ev 4.382

PM7_Ionization_Energy_ev 11.8

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -8.091

PM7_Electronigativity_ev 8.091

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 8.825058101914262

OPENEYE_Name 2-[(2~{R})-2-(1-hydroxycyclopentyl)-2-phenyl-acetyl]oxyethyl-dimethyl-ammonium

SMILES c1ccc(cc1)C(C(=O)OCC[NH+](C)C)C2(CCCC2)O

Canonical_SMILES O=C([C@@H](C1(O)CCCC1)c1ccccc1)OCC[NH+](C)C

InChI 1/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/p+1/fC17H26NO3/h18H/q+1

InChI_3D 1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,8,9,4,5,10,11,15,16,6,17,7,12,18,19,20,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10s11;;;;s15;s6s7s12;s13s14s15;d7;s12;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;.6547,6.9896,0;1.4015,6.3222,0;-.2119,6.4877,0;.9946,5.4038,0;0,5.5104,0;-4.5,3.6264,0;-5.5,4.6264,0;-3.5,4.6264,0;-2.5,4.6264,0;0,3.7604,0;-4.5,4.6264,0;-1.5,2.8944,0;-.9943,5.4039,0;-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;1.0252,7.3253,0;.3599,7.3935,0;1.8351,6.0732,0;1.6941,6.7276,0;-.4163,6.944,0;-.6869,6.3317,0;.8902,4.9148,0;1.4702,5.2496,0;-4,3.6264,0;-5,3.6264,0;-4.5,3.1264,0;-5.5,4.1264,0;-5.5,5.1264,0;-6,4.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;-2.5,4.1264,0;-2.5,5.1264,0;.5,3.7604,0;-1.289,5.8078,0;-4.5,5.1264,0;

Duplicates DB00979_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p7.sdf

Formula	C₁₇H₂₆NO₃
MW	292.4
InChIKey	SKYSRIRYMSLOIN-JCLWPRLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	0.763
PSA	50.97
MR	84.0025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.50975
PM7_Total_Energy_ev	-3504.73759
PM7_Electronic_Energy_ev	-27272.76039
PM7_Dipole_Debye	22.83269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.8
PM7_LUMO_Energy_ev	-4.382
PM7_COSMO_Area_square_ang	332.58
PM7_COSMO_Volue_cubic_ang	383.43
PM7_Electron_Affinity_ev	4.382
PM7_Ionization_Energy_ev	11.8
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-8.091
PM7_Electronigativity_ev	8.091
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	8.825058101914262
OPENEYE_Name	2-[(2~{R})-2-(1-hydroxycyclopentyl)-2-phenyl-acetyl]oxyethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(C(=O)OCC[NH+](C)C)C2(CCCC2)O
Canonical_SMILES	O=C([C@@H](C1(O)CCCC1)c1ccccc1)OCC[NH+](C)C
InChI	1/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/p+1/fC17H26NO3/h18H/q+1
InChI_3D	1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,8,9,4,5,10,11,15,16,6,17,7,12,18,19,20,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10s11;;;;s15;s6s7s12;s13s14s15;d7;s12;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;.6547,6.9896,0;1.4015,6.3222,0;-.2119,6.4877,0;.9946,5.4038,0;0,5.5104,0;-4.5,3.6264,0;-5.5,4.6264,0;-3.5,4.6264,0;-2.5,4.6264,0;0,3.7604,0;-4.5,4.6264,0;-1.5,2.8944,0;-.9943,5.4039,0;-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;1.0252,7.3253,0;.3599,7.3935,0;1.8351,6.0732,0;1.6941,6.7276,0;-.4163,6.944,0;-.6869,6.3317,0;.8902,4.9148,0;1.4702,5.2496,0;-4,3.6264,0;-5,3.6264,0;-4.5,3.1264,0;-5.5,4.1264,0;-5.5,5.1264,0;-6,4.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;-2.5,4.1264,0;-2.5,5.1264,0;.5,3.7604,0;-1.289,5.8078,0;-4.5,5.1264,0;
Duplicates	DB00979_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00979_s0_p7.sdf