CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06814_s0_p0 (6127)

Formula C₁₈H₂₁NO₅

MW 331.37

InChIKey LUMAEVHDZXIGEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.4716

PSA 91.18

MR 89.1955

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.47819

PM7_Total_Energy_ev -4155.65409

PM7_Electronic_Energy_ev -33078.48682

PM7_Dipole_Debye 5.28248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 314.24

PM7_COSMO_Volue_cubic_ang 403.21

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -4.1805

PM7_Electronigativity_ev 4.1805

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 2.0071873492592167

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

SMILES c1cc2c(cc1CC(C)NCC(c3ccc(c(c3)O)O)O)OCO2

Canonical_SMILES C[C@@H](Cc1ccc2c(c1)OCO2)NC[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

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/t11-,16+/m0/s1

AuxInfo 1/0/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/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-5.7319,-2.0131,0;.868,.5079,0;-6.7319,-2.0189,0;.868,-1.5037,0;-5.7369,-.278,0;0,-1.0058,0;-5.2319,-1.1471,0;1.736,0,0;1.736,-1.0071,0;-7.237,-1.1498,0;-6.7421,-.275,0;3.2858,-.5036,0;-1.2294,-2.8736,0;-.8653,-1.507,0;-3.2319,-1.1443,0;-4.2319,-1.1457,0;-1.7306,-2.0082,0;-2.2319,-1.1429,0;2.6938,.311,0;2.6938,-1.3184,0;-8.237,-1.1556,0;-7.2445,.5896,0;-4.2333,-.1457,0;-.4337,.2487,0;-5.4807,-2.4454,0;.868,1.0079,0;-6.9801,-2.453,0;.8677,-2.0037,0;-5.4869,.155,0;3.6573,-.169,0;3.6574,-.8382,0;-.7968,-2.6229,0;-1.6621,-3.1242,0;-.9788,-3.3062,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-3.2312,-1.6443,0;-3.2326,-.6443,0;-4.2312,-1.6457,0;-2.1633,-2.2588,0;-1.9825,-.7095,0;-8.4845,-1.5901,0;-7.7445,.5882,0;-3.8006,.1049,0;

Duplicates DB06814_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p0.sdf

Formula	C₁₈H₂₁NO₅
MW	331.37
InChIKey	LUMAEVHDZXIGEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.4716
PSA	91.18
MR	89.1955
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.47819
PM7_Total_Energy_ev	-4155.65409
PM7_Electronic_Energy_ev	-33078.48682
PM7_Dipole_Debye	5.28248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	314.24
PM7_COSMO_Volue_cubic_ang	403.21
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-4.1805
PM7_Electronigativity_ev	4.1805
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	2.0071873492592167
OPENEYE_Name	4-[(1~{S})-2-[[(1~{S})-2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]amino]-1-hydroxy-ethyl]benzene-1,2-diol
SMILES	c1cc2c(cc1CC(C)NCC(c3ccc(c(c3)O)O)O)OCO2
Canonical_SMILES	C[C@@H](Cc1ccc2c(c1)OCO2)NC[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
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/t11-,16+/m0/s1
AuxInfo	1/0/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/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-5.7319,-2.0131,0;.868,.5079,0;-6.7319,-2.0189,0;.868,-1.5037,0;-5.7369,-.278,0;0,-1.0058,0;-5.2319,-1.1471,0;1.736,0,0;1.736,-1.0071,0;-7.237,-1.1498,0;-6.7421,-.275,0;3.2858,-.5036,0;-1.2294,-2.8736,0;-.8653,-1.507,0;-3.2319,-1.1443,0;-4.2319,-1.1457,0;-1.7306,-2.0082,0;-2.2319,-1.1429,0;2.6938,.311,0;2.6938,-1.3184,0;-8.237,-1.1556,0;-7.2445,.5896,0;-4.2333,-.1457,0;-.4337,.2487,0;-5.4807,-2.4454,0;.868,1.0079,0;-6.9801,-2.453,0;.8677,-2.0037,0;-5.4869,.155,0;3.6573,-.169,0;3.6574,-.8382,0;-.7968,-2.6229,0;-1.6621,-3.1242,0;-.9788,-3.3062,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-3.2312,-1.6443,0;-3.2326,-.6443,0;-4.2312,-1.6457,0;-2.1633,-2.2588,0;-1.9825,-.7095,0;-8.4845,-1.5901,0;-7.7445,.5882,0;-3.8006,.1049,0;
Duplicates	DB06814_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06814_s0_p0.sdf