CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11770_s0_p0 (9474)

Formula C₂₀H₃₃N₃O₃

MW 363.5

InChIKey MXFWWQICDIZSOA-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.1234

PSA 82.62

MR 105.202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.35742

PM7_Total_Energy_ev -4347.48748

PM7_Electronic_Energy_ev -35295.40826

PM7_Dipole_Debye 4.88198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.185

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 417.67

PM7_COSMO_Volue_cubic_ang 480.73

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 8.185

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -3.998

PM7_Electronigativity_ev 3.998

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 1.9087657033675662

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

SMILES c1cc(ccc1NC(=O)NC2CCCCC2)OCC(CNC(C)(C)C)O

Canonical_SMILES O[C@H](CNC(C)(C)C)COc1ccc(cc1)NC(=O)NC1CCCCC1

InChI 1/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)/f/h22-23H

InChI_3D 1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)/t17-/m1/s1

AuxInfo 1/1/N:14,15,16,8,9,10,11,12,1,2,3,4,17,18,13,5,19,6,7,20,23,22,21,25,24,26/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;;;;;;s17s18;s14s15s16;s5s7;s7s13;s17s20;d7;s19;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-3.0654,-5.2655,0;-2.0804,-5.0928,0;-3.712,-4.5026,0;-1.7385,-4.1475,0;-3.37,-3.5573,0;-2.3816,-3.375,0;3.4641,7.0104,0;4.4641,6.0104,0;2.4641,6.0104,0;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;3.4641,6.0104,0;0,-1,0;-.866,-2.5,0;3.4641,5.0104,0;-1.7321,-1,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,-5.5168,0;-2.894,-5.7352,0;-2.0804,-5.5928,0;-1.588,-5.1791,0;-4.1457,-4.2538,0;-4.0319,-4.8869,0;-1.3055,-4.3975,0;-1.4164,-3.7651,0;-3.373,-3.0573,0;-3.8628,-3.4724,0;-2.5544,-2.9058,0;2.9641,7.0104,0;3.9641,7.0104,0;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;2.3481,4.9434,0;2.8481,4.0774,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;.433,-1.25,0;-.433,-2.75,0;3.8971,4.7604,0;.7321,4.8764,0;

Duplicates DB11770_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11770_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11770_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11770_s0_p0.sdf

Formula	C₂₀H₃₃N₃O₃
MW	363.5
InChIKey	MXFWWQICDIZSOA-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.1234
PSA	82.62
MR	105.202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.35742
PM7_Total_Energy_ev	-4347.48748
PM7_Electronic_Energy_ev	-35295.40826
PM7_Dipole_Debye	4.88198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.185
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	417.67
PM7_COSMO_Volue_cubic_ang	480.73
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	8.185
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-3.998
PM7_Electronigativity_ev	3.998
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	1.9087657033675662
OPENEYE_Name	1-[4-[(2~{R})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]phenyl]-3-cyclohexyl-urea
SMILES	c1cc(ccc1NC(=O)NC2CCCCC2)OCC(CNC(C)(C)C)O
Canonical_SMILES	O[C@H](CNC(C)(C)C)COc1ccc(cc1)NC(=O)NC1CCCCC1
InChI	1/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)/f/h22-23H
InChI_3D	1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)/t17-/m1/s1
AuxInfo	1/1/N:14,15,16,8,9,10,11,12,1,2,3,4,17,18,13,5,19,6,7,20,23,22,21,25,24,26/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s10;s11s12;;;;;;s17s18;s14s15s16;s5s7;s7s13;s17s20;d7;s19;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;s22;s23;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-3.0654,-5.2655,0;-2.0804,-5.0928,0;-3.712,-4.5026,0;-1.7385,-4.1475,0;-3.37,-3.5573,0;-2.3816,-3.375,0;3.4641,7.0104,0;4.4641,6.0104,0;2.4641,6.0104,0;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;3.4641,6.0104,0;0,-1,0;-.866,-2.5,0;3.4641,5.0104,0;-1.7321,-1,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4977,-5.5168,0;-2.894,-5.7352,0;-2.0804,-5.5928,0;-1.588,-5.1791,0;-4.1457,-4.2538,0;-4.0319,-4.8869,0;-1.3055,-4.3975,0;-1.4164,-3.7651,0;-3.373,-3.0573,0;-3.8628,-3.4724,0;-2.5544,-2.9058,0;2.9641,7.0104,0;3.9641,7.0104,0;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;2.3481,4.9434,0;2.8481,4.0774,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;.433,-1.25,0;-.433,-2.75,0;3.8971,4.7604,0;.7321,4.8764,0;
Duplicates	DB11770_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11770_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11770_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11770_s0_p0.sdf