CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12312_p7 (10067)

Formula C₁₉H₃₂NO₆

MW 370.46

InChIKey GKRFHHRXDUACIN-UFRAOAAINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 0.8739

PSA 67.66

MR 100.671

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.69466

PM7_Total_Energy_ev -4716.16347

PM7_Electronic_Energy_ev -41759.92243

PM7_Dipole_Debye 9.51971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.24

PM7_LUMO_Energy_ev -3.51

PM7_COSMO_Area_square_ang 383.58

PM7_COSMO_Volue_cubic_ang 487.13

PM7_Electron_Affinity_ev 3.51

PM7_Ionization_Energy_ev 11.24

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -7.375

PM7_Electronigativity_ev 7.375

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 7.036303363518758

OPENEYE_Name [(1~{R})-1-(2,6-dimethoxy-4-methyl-phenoxy)carbonylpropyl]-bis(2-methoxyethyl)ammonium

SMILES c1c(cc(c(c1OC)OC(=O)C(CC)[NH+](CCOC)CCOC)OC)C

Canonical_SMILES COCC[NH+]([C@@H](C(=O)Oc1c(OC)cc(cc1OC)C)CC)CCOC

InChI 1/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/p+1/fC19H32NO6/h20H/q+1

InChI_3D 1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:9,8,12,13,10,11,14,15,16,17,18,1,2,3,19,4,5,6,7,20,21,25,26,23,24,22/E:(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(22,23)(24,25)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;;;;;;s9;;;s15;s16;s7s14;s15s16s19;d7;s6s7;s4s10;s5s11;s12s17;s13s18;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,-1,0;2.866,4.5104,0;-2.5995,1.4976,0;2.5995,1.4976,0;-.134,8.5104,0;-4.134,4.5104,0;1.866,4.5104,0;-.134,5.5104,0;-1.134,4.5104,0;-.134,6.5104,0;-2.134,4.5104,0;.866,4.5104,0;-.134,4.5104,0;1.7321,3.0104,0;0,3.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-.134,7.5104,0;-3.134,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.866,4.0104,0;2.866,5.0104,0;3.366,4.5104,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;.366,8.5104,0;-.634,8.5104,0;-.134,9.0104,0;-4.134,5.0104,0;-4.134,4.0104,0;-4.634,4.5104,0;1.866,5.0104,0;1.866,4.0104,0;-.634,5.5104,0;.366,5.5104,0;-1.134,4.0104,0;-1.134,5.0104,0;.366,6.5104,0;-.634,6.5104,0;-2.134,5.0104,0;-2.134,4.0104,0;.866,5.0104,0;-.134,4.0104,0;

Duplicates DB12312_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p7.sdf

Formula	C₁₉H₃₂NO₆
MW	370.46
InChIKey	GKRFHHRXDUACIN-UFRAOAAINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	0.8739
PSA	67.66
MR	100.671
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.69466
PM7_Total_Energy_ev	-4716.16347
PM7_Electronic_Energy_ev	-41759.92243
PM7_Dipole_Debye	9.51971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.24
PM7_LUMO_Energy_ev	-3.51
PM7_COSMO_Area_square_ang	383.58
PM7_COSMO_Volue_cubic_ang	487.13
PM7_Electron_Affinity_ev	3.51
PM7_Ionization_Energy_ev	11.24
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-7.375
PM7_Electronigativity_ev	7.375
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	7.036303363518758
OPENEYE_Name	[(1~{R})-1-(2,6-dimethoxy-4-methyl-phenoxy)carbonylpropyl]-bis(2-methoxyethyl)ammonium
SMILES	c1c(cc(c(c1OC)OC(=O)C(CC)[NH+](CCOC)CCOC)OC)C
Canonical_SMILES	COCC[NH+]([C@@H](C(=O)Oc1c(OC)cc(cc1OC)C)CC)CCOC
InChI	1/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/p+1/fC19H32NO6/h20H/q+1
InChI_3D	1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:9,8,12,13,10,11,14,15,16,17,18,1,2,3,19,4,5,6,7,20,21,25,26,23,24,22/E:(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(22,23)(24,25)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;;;;;;s9;;;s15;s16;s7s14;s15s16s19;d7;s6s7;s4s10;s5s11;s12s17;s13s18;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;0,-1,0;2.866,4.5104,0;-2.5995,1.4976,0;2.5995,1.4976,0;-.134,8.5104,0;-4.134,4.5104,0;1.866,4.5104,0;-.134,5.5104,0;-1.134,4.5104,0;-.134,6.5104,0;-2.134,4.5104,0;.866,4.5104,0;-.134,4.5104,0;1.7321,3.0104,0;0,3.0104,0;-1.735,2.0001,0;1.735,2.0001,0;-.134,7.5104,0;-3.134,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.866,4.0104,0;2.866,5.0104,0;3.366,4.5104,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;.366,8.5104,0;-.634,8.5104,0;-.134,9.0104,0;-4.134,5.0104,0;-4.134,4.0104,0;-4.634,4.5104,0;1.866,5.0104,0;1.866,4.0104,0;-.634,5.5104,0;.366,5.5104,0;-1.134,4.0104,0;-1.134,5.0104,0;.366,6.5104,0;-.634,6.5104,0;-2.134,5.0104,0;-2.134,4.0104,0;.866,5.0104,0;-.134,4.0104,0;
Duplicates	DB12312_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12312_p7.sdf