CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01891 (2129)

Formula C₂₅H₃₃N₃O₅

MW 455.55

InChIKey QLOIOASGERKBSU-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.3346

PSA 116.76

MR 125.22

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.91307

PM7_Total_Energy_ev -5552.33335

PM7_Electronic_Energy_ev -50576.35735

PM7_Dipole_Debye 5.43419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 474.87

PM7_COSMO_Volue_cubic_ang 591.12

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 9.507

PM7_Global_Hardness_ev 4.7535

PM7_Global_Softness_ev 0.2103713053539497

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.188375

PM7_Electrophilicity_ev 2.3847567318817715

OPENEYE_Name benzyl ~{N}-[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-benzyl-2-hydroxy-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(CO)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc2ccccc2

Canonical_SMILES OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1

InChI 1/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/f/h26-28H

InChI_3D 1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1

AuxInfo 1/1/N:17,18,16,1,2,3,4,5,6,7,8,9,10,19,21,20,24,22,11,12,25,23,13,14,15,28,27,26,32,29,30,31,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s12;;s13s16;s14;s17s18s23;s19s21;s13s23;s14s25;s15s22;d13;d14;d15;s21;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s32;/rC:;-8.5712,-.6288,0;-.8675,.4975,0;.8675,.4975,0;-7.7066,-1.1313,0;-8.5741,.3713,0;-.8675,1.5027,0;.8675,1.5027,0;-6.8361,-.6287,0;-7.7036,.8739,0;0,2.0104,0;-6.8301,.3764,0;-3.366,3.3764,0;-1.5,4.8764,0;-4.2321,.8764,0;-4.366,2.3764,0;-3.5,5.8764,0;-4.5,4.8764,0;0,3.0104,0;-5.9641,.8764,0;1,4.0104,0;-3.366,2.3764,0;-2.5,4.8764,0;-3.5,4.8764,0;0,4.0104,0;-2.5,3.8764,0;-1,4.0104,0;-3.366,1.3764,0;-4.2321,3.8764,0;-1,5.7425,0;-4.2321,-.1236,0;2,4.0104,0;-5.0981,1.3764,0;0,-.5,0;-9.0042,-.8788,0;-1.3001,.2469,0;1.3001,.2469,0;-7.7073,-1.6313,0;-9.0075,.6206,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.4038,-.88,0;-7.705,1.3738,0;-4.366,1.8764,0;-4.366,2.8764,0;-4.866,2.3764,0;-3,5.8764,0;-4,5.8764,0;-3.5,6.3764,0;-4.5,5.3764,0;-4.5,4.3764,0;-5,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-5.7141,.4434,0;-6.2141,1.3094,0;1,4.5104,0;1,3.5104,0;-2.866,2.3764,0;-2.5,5.3764,0;-3.5,4.3764,0;0,4.5104,0;-2.067,3.6264,0;-1.25,3.5774,0;-2.933,1.1264,0;2.25,4.4434,0;

Duplicates DB01891

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01891.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01891.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01891.sdf

Formula	C₂₅H₃₃N₃O₅
MW	455.55
InChIKey	QLOIOASGERKBSU-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.3346
PSA	116.76
MR	125.22
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.91307
PM7_Total_Energy_ev	-5552.33335
PM7_Electronic_Energy_ev	-50576.35735
PM7_Dipole_Debye	5.43419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	474.87
PM7_COSMO_Volue_cubic_ang	591.12
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	9.507
PM7_Global_Hardness_ev	4.7535
PM7_Global_Softness_ev	0.2103713053539497
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.188375
PM7_Electrophilicity_ev	2.3847567318817715
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-benzyl-2-hydroxy-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(CO)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc2ccccc2
Canonical_SMILES	OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1
InChI	1/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/f/h26-28H
InChI_3D	1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1
AuxInfo	1/1/N:17,18,16,1,2,3,4,5,6,7,8,9,10,19,21,20,24,22,11,12,25,23,13,14,15,28,27,26,32,29,30,31,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s12;;s13s16;s14;s17s18s23;s19s21;s13s23;s14s25;s15s22;d13;d14;d15;s21;s15s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s32;/rC:;-8.5712,-.6288,0;-.8675,.4975,0;.8675,.4975,0;-7.7066,-1.1313,0;-8.5741,.3713,0;-.8675,1.5027,0;.8675,1.5027,0;-6.8361,-.6287,0;-7.7036,.8739,0;0,2.0104,0;-6.8301,.3764,0;-3.366,3.3764,0;-1.5,4.8764,0;-4.2321,.8764,0;-4.366,2.3764,0;-3.5,5.8764,0;-4.5,4.8764,0;0,3.0104,0;-5.9641,.8764,0;1,4.0104,0;-3.366,2.3764,0;-2.5,4.8764,0;-3.5,4.8764,0;0,4.0104,0;-2.5,3.8764,0;-1,4.0104,0;-3.366,1.3764,0;-4.2321,3.8764,0;-1,5.7425,0;-4.2321,-.1236,0;2,4.0104,0;-5.0981,1.3764,0;0,-.5,0;-9.0042,-.8788,0;-1.3001,.2469,0;1.3001,.2469,0;-7.7073,-1.6313,0;-9.0075,.6206,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.4038,-.88,0;-7.705,1.3738,0;-4.366,1.8764,0;-4.366,2.8764,0;-4.866,2.3764,0;-3,5.8764,0;-4,5.8764,0;-3.5,6.3764,0;-4.5,5.3764,0;-4.5,4.3764,0;-5,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-5.7141,.4434,0;-6.2141,1.3094,0;1,4.5104,0;1,3.5104,0;-2.866,2.3764,0;-2.5,5.3764,0;-3.5,4.3764,0;0,4.5104,0;-2.067,3.6264,0;-1.25,3.5774,0;-2.933,1.1264,0;2.25,4.4434,0;
Duplicates	DB01891
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01891.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01891.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01891.sdf