CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01295_s0_p0 (1505)

Formula C₂₀H₂₇NO₄

MW 345.44

InChIKey HXLAFSUPPDYFEO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.9751

PSA 59.95

MR 98.5625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.51587

PM7_Total_Energy_ev -4187.03702

PM7_Electronic_Energy_ev -35606.75479

PM7_Dipole_Debye 4.09082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.187

PM7_LUMO_Energy_ev 0.44

PM7_COSMO_Area_square_ang 345.64

PM7_COSMO_Volue_cubic_ang 459.32

PM7_Electron_Affinity_ev -0.44

PM7_Ionization_Energy_ev 8.187

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -3.8735

PM7_Electronigativity_ev 3.8735

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 1.7391911730613192

OPENEYE_Name (2~{S})-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol

SMILES c1cc(cc(c1)OCC(CNCCc2ccc(c(c2)OC)OC)O)C

Canonical_SMILES COc1cc(CCNC[C@@H](COc2cccc(c2)C)O)ccc1OC

InChI 1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3

InChI_3D 1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,4,3,5,16,17,6,7,18,19,8,9,20,10,11,12,21,22,23,24,25/rA:52cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;s8;;;s9;s16;;;s18s19;s17s18;s20;s11s14;s12s15;s10s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;;-4.9654,7.8757,0;-.8675,1.5027,0;-5.9654,7.8801,0;.8675,1.5027,0;-4.968,6.1406,0;.8675,.4975,0;-4.4641,7.0104,0;0,2.0104,0;-6.4693,7.0103,0;-5.9731,6.1361,0;1.7328,-.0038,0;-7.9654,7.8829,0;-7.4744,5.2723,0;-3.4641,7.0104,0;-3.4641,6.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;-7.4692,7.0147,0;-6.4744,5.2708,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-4.7147,8.3084,0;-1.3012,1.7514,0;-6.2141,8.3138,0;1.3012,1.7514,0;-4.7173,5.708,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-7.5313,8.131,0;-8.3995,7.6348,0;-8.2135,8.317,0;-7.4751,4.7723,0;-7.4736,5.7723,0;-7.9744,5.273,0;-2.9641,7.0104,0;-3.4641,7.5104,0;-2.9641,6.0104,0;-3.9641,6.0104,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.7604,0;-1.4821,5.3094,0;

Duplicates DB01295_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p0.sdf

Formula	C₂₀H₂₇NO₄
MW	345.44
InChIKey	HXLAFSUPPDYFEO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.9751
PSA	59.95
MR	98.5625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.51587
PM7_Total_Energy_ev	-4187.03702
PM7_Electronic_Energy_ev	-35606.75479
PM7_Dipole_Debye	4.09082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.187
PM7_LUMO_Energy_ev	0.44
PM7_COSMO_Area_square_ang	345.64
PM7_COSMO_Volue_cubic_ang	459.32
PM7_Electron_Affinity_ev	-0.44
PM7_Ionization_Energy_ev	8.187
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-3.8735
PM7_Electronigativity_ev	3.8735
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	1.7391911730613192
OPENEYE_Name	(2~{S})-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
SMILES	c1cc(cc(c1)OCC(CNCCc2ccc(c(c2)OC)OC)O)C
Canonical_SMILES	COc1cc(CCNC[C@@H](COc2cccc(c2)C)O)ccc1OC
InChI	1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
InChI_3D	1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,4,3,5,16,17,6,7,18,19,8,9,20,10,11,12,21,22,23,24,25/rA:52cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;s8;;;s9;s16;;;s18s19;s17s18;s20;s11s14;s12s15;s10s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;;-4.9654,7.8757,0;-.8675,1.5027,0;-5.9654,7.8801,0;.8675,1.5027,0;-4.968,6.1406,0;.8675,.4975,0;-4.4641,7.0104,0;0,2.0104,0;-6.4693,7.0103,0;-5.9731,6.1361,0;1.7328,-.0038,0;-7.9654,7.8829,0;-7.4744,5.2723,0;-3.4641,7.0104,0;-3.4641,6.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-1.2321,4.8764,0;-7.4692,7.0147,0;-6.4744,5.2708,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-4.7147,8.3084,0;-1.3012,1.7514,0;-6.2141,8.3138,0;1.3012,1.7514,0;-4.7173,5.708,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-7.5313,8.131,0;-8.3995,7.6348,0;-8.2135,8.317,0;-7.4751,4.7723,0;-7.4736,5.7723,0;-7.9744,5.273,0;-2.9641,7.0104,0;-3.4641,7.5104,0;-2.9641,6.0104,0;-3.9641,6.0104,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,4.7604,0;-1.4821,5.3094,0;
Duplicates	DB01295_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p0.sdf