CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06814_s0_p7 (6128)

Formula C₁₈H₂₂NO₅

MW 332.38

InChIKey LUMAEVHDZXIGEP-SIWYJJIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.0545

PSA 95.76

MR 90.4532

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.95638

PM7_Total_Energy_ev -4163.21547

PM7_Electronic_Energy_ev -33570.29724

PM7_Dipole_Debye 9.54718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.603

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 313.36

PM7_COSMO_Volue_cubic_ang 407.8

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 11.603

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -7.607

PM7_Electronigativity_ev 7.607

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 7.240546671671671

OPENEYE_Name [(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-[(2~{S})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]ammonium

SMILES c1cc2c(cc1CC(C)[NH2+]CC(c3ccc(c(c3)O)O)O)OCO2

Canonical_SMILES C[C@@H](Cc1ccc2c(c1)OCO2)[NH2+]C[C@H](c1ccc(c(c1)O)O)O

InChI 1/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3/p+1/fC18H22NO5/h19H/q+1

InChI_3D 1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3/p+1/t11-,16+/m0/s1

AuxInfo 1/1/N:14,1,2,4,3,15,5,6,16,13,18,7,8,11,12,17,9,10,19,22,23,24,20,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;s7;;s8s16;s14s15;s16s18;s9s13;s10s13;s11;s12;s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;s24;s19;/rC:;1.2742,-5.4696,0;.868,.5079,0;1.7792,-6.3327,0;.868,-1.5037,0;-.2259,-6.3415,0;0,-1.0058,0;.2742,-5.4695,0;1.736,0,0;1.736,-1.0071,0;1.2791,-7.2047,0;.274,-7.2135,0;3.2858,-.5036,0;-2.2319,-1.1429,0;-.8653,-1.507,0;-.7282,-3.7389,0;-.227,-4.6042,0;-1.7306,-2.0082,0;-1.2294,-2.8736,0;2.6938,.311,0;2.6938,-1.3184,0;1.7841,-8.0678,0;-.2235,-8.0809,0;-1.0923,-5.1054,0;-.4337,.2487,0;1.523,-5.0358,0;.868,1.0079,0;2.2792,-6.3306,0;.8677,-2.0037,0;-.7259,-6.3414,0;3.6573,-.169,0;3.6574,-.8382,0;-2.6645,-1.3935,0;-2.4825,-.7102,0;-1.7992,-.8923,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.1609,-3.9895,0;-.2956,-3.4883,0;.2057,-4.3536,0;-2.1633,-2.2588,0;-1.6621,-3.1242,0;2.2841,-8.0649,0;.0277,-8.5132,0;-1.5257,-4.856,0;-.7968,-2.6229,0;

Duplicates DB06814_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p7.sdf

Formula	C₁₈H₂₂NO₅
MW	332.38
InChIKey	LUMAEVHDZXIGEP-SIWYJJIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.0545
PSA	95.76
MR	90.4532
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.95638
PM7_Total_Energy_ev	-4163.21547
PM7_Electronic_Energy_ev	-33570.29724
PM7_Dipole_Debye	9.54718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.603
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	313.36
PM7_COSMO_Volue_cubic_ang	407.8
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	11.603
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-7.607
PM7_Electronigativity_ev	7.607
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	7.240546671671671
OPENEYE_Name	[(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-[(2~{S})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]ammonium
SMILES	c1cc2c(cc1CC(C)[NH2+]CC(c3ccc(c(c3)O)O)O)OCO2
Canonical_SMILES	C[C@@H](Cc1ccc2c(c1)OCO2)[NH2+]C[C@H](c1ccc(c(c1)O)O)O
InChI	1/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3/p+1/fC18H22NO5/h19H/q+1
InChI_3D	1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3/p+1/t11-,16+/m0/s1
AuxInfo	1/1/N:14,1,2,4,3,15,5,6,16,13,18,7,8,11,12,17,9,10,19,22,23,24,20,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;s7;;s8s16;s14s15;s16s18;s9s13;s10s13;s11;s12;s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s23;s24;s19;/rC:;1.2742,-5.4696,0;.868,.5079,0;1.7792,-6.3327,0;.868,-1.5037,0;-.2259,-6.3415,0;0,-1.0058,0;.2742,-5.4695,0;1.736,0,0;1.736,-1.0071,0;1.2791,-7.2047,0;.274,-7.2135,0;3.2858,-.5036,0;-2.2319,-1.1429,0;-.8653,-1.507,0;-.7282,-3.7389,0;-.227,-4.6042,0;-1.7306,-2.0082,0;-1.2294,-2.8736,0;2.6938,.311,0;2.6938,-1.3184,0;1.7841,-8.0678,0;-.2235,-8.0809,0;-1.0923,-5.1054,0;-.4337,.2487,0;1.523,-5.0358,0;.868,1.0079,0;2.2792,-6.3306,0;.8677,-2.0037,0;-.7259,-6.3414,0;3.6573,-.169,0;3.6574,-.8382,0;-2.6645,-1.3935,0;-2.4825,-.7102,0;-1.7992,-.8923,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.1609,-3.9895,0;-.2956,-3.4883,0;.2057,-4.3536,0;-2.1633,-2.2588,0;-1.6621,-3.1242,0;2.2841,-8.0649,0;.0277,-8.5132,0;-1.5257,-4.856,0;-.7968,-2.6229,0;
Duplicates	DB06814_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p7.sdf