CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04846_s0_p0 (5187)

Formula C₂₀H₃₃N₃O₄

MW 379.5

InChIKey JOATXPAWOHTVSZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.3546

PSA 90.9

MR 107.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.79299

PM7_Total_Energy_ev -4642.62206

PM7_Electronic_Energy_ev -39233.35495

PM7_Dipole_Debye 7.22225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 425.7

PM7_COSMO_Volue_cubic_ang 490.82

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 2.6623795767655456

OPENEYE_Name 3-[3-acetyl-4-[(2~{R})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]phenyl]-1,1-diethyl-urea

SMILES c1cc(c(cc1NC(=O)N(CC)CC)C(=O)C)OCC(CNC(C)(C)C)O

Canonical_SMILES CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC

InChI 1/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/f/h22H

InChI_3D 1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/t16-/m1/s1

AuxInfo 1/1/N:10,11,9,12,13,14,15,16,1,2,3,17,18,7,5,19,4,6,8,20,22,21,23,24,26,25,27/E:(1,2)(4,5,6)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s7;;;;;;s10;s11;;;s17s18;s12s13s14;s5s8;s17s20;s8s15s16;d7;d8;s19;s6s18;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;-.866,-1.5,0;2.3886,3.3732,0;.866,-3.5,0;-2.5981,-3.5,0;-3.4641,7.0104,0;-4.4641,6.0104,0;-2.4641,6.0104,0;0,-3,0;-1.7321,-3,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,6.0104,0;0,-1,0;-3.4641,5.0104,0;-.866,-2.5,0;3.2502,1.8707,0;-1.7321,-1,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;1.116,-3.067,0;.616,-3.933,0;1.299,-3.75,0;-2.3481,-3.933,0;-2.8481,-3.067,0;-3.0311,-3.75,0;-3.9641,7.0104,0;-2.9641,7.0104,0;-3.4641,7.5104,0;-4.4641,6.5104,0;-4.4641,5.5104,0;-4.9641,6.0104,0;-2.4641,5.5104,0;-2.4641,6.5104,0;-1.9641,6.0104,0;-.25,-3.433,0;.25,-2.567,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.433,-1.25,0;-3.8971,4.7604,0;-.7321,4.8764,0;

Duplicates DB04846_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04846_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04846_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04846_s0_p0.sdf

Formula	C₂₀H₃₃N₃O₄
MW	379.5
InChIKey	JOATXPAWOHTVSZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.3546
PSA	90.9
MR	107.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.79299
PM7_Total_Energy_ev	-4642.62206
PM7_Electronic_Energy_ev	-39233.35495
PM7_Dipole_Debye	7.22225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	425.7
PM7_COSMO_Volue_cubic_ang	490.82
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	2.6623795767655456
OPENEYE_Name	3-[3-acetyl-4-[(2~{R})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]phenyl]-1,1-diethyl-urea
SMILES	c1cc(c(cc1NC(=O)N(CC)CC)C(=O)C)OCC(CNC(C)(C)C)O
Canonical_SMILES	CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC
InChI	1/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/f/h22H
InChI_3D	1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)/t16-/m1/s1
AuxInfo	1/1/N:10,11,9,12,13,14,15,16,1,2,3,17,18,7,5,19,4,6,8,20,22,21,23,24,26,25,27/E:(1,2)(4,5,6)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s7;;;;;;s10;s11;;;s17s18;s12s13s14;s5s8;s17s20;s8s15s16;d7;d8;s19;s6s18;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;-.866,-1.5,0;2.3886,3.3732,0;.866,-3.5,0;-2.5981,-3.5,0;-3.4641,7.0104,0;-4.4641,6.0104,0;-2.4641,6.0104,0;0,-3,0;-1.7321,-3,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,6.0104,0;0,-1,0;-3.4641,5.0104,0;-.866,-2.5,0;3.2502,1.8707,0;-1.7321,-1,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;1.116,-3.067,0;.616,-3.933,0;1.299,-3.75,0;-2.3481,-3.933,0;-2.8481,-3.067,0;-3.0311,-3.75,0;-3.9641,7.0104,0;-2.9641,7.0104,0;-3.4641,7.5104,0;-4.4641,6.5104,0;-4.4641,5.5104,0;-4.9641,6.0104,0;-2.4641,5.5104,0;-2.4641,6.5104,0;-1.9641,6.0104,0;-.25,-3.433,0;.25,-2.567,0;-1.9821,-2.567,0;-1.4821,-3.433,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.433,-1.25,0;-3.8971,4.7604,0;-.7321,4.8764,0;
Duplicates	DB04846_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04846_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04846_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04846_s0_p0.sdf