CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03767 (4050)

Formula C₂₁H₃₀N₄O₄

MW 402.49

InChIKey LXEDKIMJQBOMSU-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.38778

PSA 103.69

MR 111.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.18796

PM7_Total_Energy_ev -4910.02706

PM7_Electronic_Energy_ev -44411.42409

PM7_Dipole_Debye 5.70921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev 0.099

PM7_COSMO_Area_square_ang 407.54

PM7_COSMO_Volue_cubic_ang 518.32

PM7_Electron_Affinity_ev -0.099

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 9.348

PM7_Global_Hardness_ev 4.674

PM7_Global_Softness_ev 0.2139495079161318

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -1.1685

PM7_Electrophilicity_ev 2.239048459563543

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{R})-2-benzyloxy-1-cyano-ethyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide

SMILES C(#N)C(COCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)N2CCOCC2

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C#N)COCc1ccccc1)NC(=O)N1CCOCC1)C

InChI 1/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/f/h23-24H

InChI_3D 1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1

AuxInfo 1/1/N:14,15,2,3,4,5,6,10,11,12,13,17,1,16,18,21,7,19,20,8,9,22,24,25,23,26,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;s10;s11;;;s7;;;s1s18;s8s17;s14s15s17;t1;s9s10s11;s8s19;s9s20;d8;d9;s12s13;s16s18;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s25;/rC:-.1325,-5.4975,0;.8675,-11.5079,0;0,-11.0104,0;1.735,-11.0104,0;0,-10.0052,0;1.735,-10.0052,0;.8675,-9.4975,0;.0015,-3.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.9985,-1.9975,0;-1.9985,-3.9975,0;.8675,-8.4975,0;-.9985,-2.9975,0;.8675,-6.4975,0;.8675,-5.4975,0;.0015,-2.9975,0;-1.9985,-2.9975,0;-1.1325,-5.4975,0;.8675,-.4975,0;.8675,-4.4975,0;.0015,-1.9975,0;-.8645,-4.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;.8675,-7.4975,0;.8675,-12.0079,0;-.4326,-11.261,0;2.1677,-11.261,0;-.4337,-9.7565,0;2.1688,-9.7565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.4985,-1.9975,0;-2.4985,-1.9975,0;-1.9985,-1.4975,0;-2.4985,-3.9975,0;-1.4985,-3.9975,0;-1.9985,-4.4975,0;.3675,-8.4975,0;1.3675,-8.4975,0;-.9985,-2.4975,0;-.9985,-3.4975,0;1.3675,-6.4975,0;.3675,-6.4975,0;1.3675,-5.4975,0;.5015,-2.9975,0;-2.4985,-2.9975,0;1.3005,-4.2475,0;-.4315,-1.7475,0;

Duplicates DB03767

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03767.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03767.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03767.sdf

Formula	C₂₁H₃₀N₄O₄
MW	402.49
InChIKey	LXEDKIMJQBOMSU-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.38778
PSA	103.69
MR	111.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.18796
PM7_Total_Energy_ev	-4910.02706
PM7_Electronic_Energy_ev	-44411.42409
PM7_Dipole_Debye	5.70921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	0.099
PM7_COSMO_Area_square_ang	407.54
PM7_COSMO_Volue_cubic_ang	518.32
PM7_Electron_Affinity_ev	-0.099
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	9.348
PM7_Global_Hardness_ev	4.674
PM7_Global_Softness_ev	0.2139495079161318
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-1.1685
PM7_Electrophilicity_ev	2.239048459563543
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{R})-2-benzyloxy-1-cyano-ethyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide
SMILES	C(#N)C(COCc1ccccc1)NC(=O)C(CC(C)C)NC(=O)N2CCOCC2
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C#N)COCc1ccccc1)NC(=O)N1CCOCC1)C
InChI	1/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/f/h23-24H
InChI_3D	1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
AuxInfo	1/1/N:14,15,2,3,4,5,6,10,11,12,13,17,1,16,18,21,7,19,20,8,9,22,24,25,23,26,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;s10;s11;;;s7;;;s1s18;s8s17;s14s15s17;t1;s9s10s11;s8s19;s9s20;d8;d9;s12s13;s16s18;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s25;/rC:-.1325,-5.4975,0;.8675,-11.5079,0;0,-11.0104,0;1.735,-11.0104,0;0,-10.0052,0;1.735,-10.0052,0;.8675,-9.4975,0;.0015,-3.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.9985,-1.9975,0;-1.9985,-3.9975,0;.8675,-8.4975,0;-.9985,-2.9975,0;.8675,-6.4975,0;.8675,-5.4975,0;.0015,-2.9975,0;-1.9985,-2.9975,0;-1.1325,-5.4975,0;.8675,-.4975,0;.8675,-4.4975,0;.0015,-1.9975,0;-.8645,-4.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;.8675,-7.4975,0;.8675,-12.0079,0;-.4326,-11.261,0;2.1677,-11.261,0;-.4337,-9.7565,0;2.1688,-9.7565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.4985,-1.9975,0;-2.4985,-1.9975,0;-1.9985,-1.4975,0;-2.4985,-3.9975,0;-1.4985,-3.9975,0;-1.9985,-4.4975,0;.3675,-8.4975,0;1.3675,-8.4975,0;-.9985,-2.4975,0;-.9985,-3.4975,0;1.3675,-6.4975,0;.3675,-6.4975,0;1.3675,-5.4975,0;.5015,-2.9975,0;-2.4985,-2.9975,0;1.3005,-4.2475,0;-.4315,-1.7475,0;
Duplicates	DB03767
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03767.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03767.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03767.sdf