CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05339_m2_p0 (5400)

Formula C₁₉H₂₁NO₅

MW 343.38

InChIKey MEEQBDCQPIZMLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.0047

PSA 58.18

MR 91.4177

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.01664

PM7_Total_Energy_ev -4277.61747

PM7_Electronic_Energy_ev -31371.88874

PM7_Dipole_Debye 3.17292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 370.43

PM7_COSMO_Volue_cubic_ang 398.81

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -4.1985

PM7_Electronigativity_ev 4.1985

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 2.086330009468576

OPENEYE_Name 3-(1,3-benzodioxol-5-yloxy)-~{N}-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine

SMILES c1ccc2c(c1)OCC(O2)CNCCCOc3ccc4c(c3)OCO4

Canonical_SMILES C(NC[C@H]1COc2c(O1)cccc2)CCOc1ccc2c(c1)OCO2

InChI 1/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2

InChI_3D 1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,17,3,4,6,5,18,19,7,16,13,14,12,15,8,9,10,11,20,25,21,22,23,24/rA:46cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5;d4s8;s7d9;s6d7;;;s13;s15;;s17;s17;s16s18;s8s13;s9s14;s11s14;s10s15;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;10.0319,-6.3453,0;9.6843,-5.4016,0;8.0515,-5.9921,0;1.7358,0,0;9.3794,-7.1107,0;1.7371,-1.0057,0;8.388,-6.9338,0;8.6941,-5.225,0;3.4735,.0022,0;8.6115,-8.5479,0;3.4748,-1.0035,0;4.0724,-2.6483,0;6.3832,-3.9367,0;5.3985,-3.7624,0;7.368,-4.1109,0;4.4138,-3.5882,0;2.6012,.5067,0;9.5174,-8.1082,0;7.9133,-7.8221,0;2.6038,-1.5046,0;8.3527,-4.2851,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;10.5241,-6.4331,0;10.0053,-5.0183,0;7.5594,-5.904,0;3.6445,.472,0;3.966,-.0843,0;8.8757,-8.9725,0;8.2169,-8.855,0;3.9672,-.9165,0;4.5423,-2.4776,0;3.6024,-2.819,0;6.4704,-3.4443,0;6.2961,-4.429,0;5.3114,-4.2548,0;5.4857,-3.2701,0;7.4551,-3.6185,0;7.2808,-4.6032,0;4.0922,-3.971,0;

Duplicates DB05339_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p0.sdf

Formula	C₁₉H₂₁NO₅
MW	343.38
InChIKey	MEEQBDCQPIZMLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.0047
PSA	58.18
MR	91.4177
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.01664
PM7_Total_Energy_ev	-4277.61747
PM7_Electronic_Energy_ev	-31371.88874
PM7_Dipole_Debye	3.17292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	370.43
PM7_COSMO_Volue_cubic_ang	398.81
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-4.1985
PM7_Electronigativity_ev	4.1985
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	2.086330009468576
OPENEYE_Name	3-(1,3-benzodioxol-5-yloxy)-~{N}-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
SMILES	c1ccc2c(c1)OCC(O2)CNCCCOc3ccc4c(c3)OCO4
Canonical_SMILES	C(NC[C@H]1COc2c(O1)cccc2)CCOc1ccc2c(c1)OCO2
InChI	1/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2
InChI_3D	1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,17,3,4,6,5,18,19,7,16,13,14,12,15,8,9,10,11,20,25,21,22,23,24/rA:46cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5;d4s8;s7d9;s6d7;;;s13;s15;;s17;s17;s16s18;s8s13;s9s14;s11s14;s10s15;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;10.0319,-6.3453,0;9.6843,-5.4016,0;8.0515,-5.9921,0;1.7358,0,0;9.3794,-7.1107,0;1.7371,-1.0057,0;8.388,-6.9338,0;8.6941,-5.225,0;3.4735,.0022,0;8.6115,-8.5479,0;3.4748,-1.0035,0;4.0724,-2.6483,0;6.3832,-3.9367,0;5.3985,-3.7624,0;7.368,-4.1109,0;4.4138,-3.5882,0;2.6012,.5067,0;9.5174,-8.1082,0;7.9133,-7.8221,0;2.6038,-1.5046,0;8.3527,-4.2851,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;10.5241,-6.4331,0;10.0053,-5.0183,0;7.5594,-5.904,0;3.6445,.472,0;3.966,-.0843,0;8.8757,-8.9725,0;8.2169,-8.855,0;3.9672,-.9165,0;4.5423,-2.4776,0;3.6024,-2.819,0;6.4704,-3.4443,0;6.2961,-4.429,0;5.3114,-4.2548,0;5.4857,-3.2701,0;7.4551,-3.6185,0;7.2808,-4.6032,0;4.0922,-3.971,0;
Duplicates	DB05339_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05339_m2_p0.sdf