CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14072 (11797)

Formula C₃₄H₄₇N₃O₉

MW 641.76

InChIKey SVNKEDMVAQBLLN-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 94

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.78

logP 6.1091

PSA 158.36

MR 171.441

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.78505

PM7_Total_Energy_ev -8029.35423

PM7_Electronic_Energy_ev -98772.58728

PM7_Dipole_Debye 2.30344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 522.84

PM7_COSMO_Volue_cubic_ang 821.64

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 9.375

PM7_Global_Hardness_ev 4.6875

PM7_Global_Softness_ev 0.21333333333333335

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -1.171875

PM7_Electrophilicity_ev 2.33176536

OPENEYE_Name ~{tert}-butyl (2~{S})-2-[[(2~{S})-4-benzyloxy-2-(~{tert}-butoxycarbonylamino)-4-oxo-butanoyl]amino]-6-(benzyloxycarbonylamino)hexanoate

SMILES c1ccc(cc1)COC(=O)CC(C(=O)NC(C(=O)OC(C)(C)C)CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C

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

InChI 1/C34H47N3O9/c1-33(2,3)45-30(40)26(19-13-14-20-35-31(41)44-23-25-17-11-8-12-18-25)36-29(39)27(37-32(42)46-34(4,5)6)21-28(38)43-22-24-15-9-7-10-16-24/h7-12,15-18,26-27H,13-14,19-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,42)/f/h35-37H

InChI_3D 1S/C34H47N3O9/c1-33(2,3)45-30(40)26(19-13-14-20-35-31(41)44-23-25-17-11-8-12-18-25)36-29(39)27(37-32(42)46-34(4,5)6)21-28(38)43-22-24-15-9-7-10-16-24/h7-12,15-18,26-27H,13-14,19-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,42)/t26-,27-/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,23,1,2,3,4,5,6,27,28,7,8,9,10,29,30,26,24,25,11,12,32,31,14,13,15,16,17,33,34,36,35,37,39,38,40,41,42,43,45,44,46/E:(1,2,3)(4,5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;s11;s12;s14;;s27;s27;s28;s13s26;s15s29;s18s19s20;s21s22s23;s13s32;s16s30;s17s31;d13;d14;d15;d16;d17;s14s24;s15s33;s16s25;s17s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;s36;s37;/rC:;-3.8353,-8.0249,0;-.8675,.4975,0;.8675,.4975,0;-4.3379,-7.1603,0;-2.8353,-8.0278,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8353,-6.2898,0;-2.3327,-7.1573,0;0,2.0104,0;-2.8301,-6.2838,0;-3.4641,3.0104,0;-.866,4.5104,0;-4.8301,2.3764,0;-2.3301,-3.6858,0;-2.5981,5.2425,0;-6.8301,4.1085,0;-5.4641,3.7425,0;-7.1962,2.7425,0;-5.0981,6.1085,0;-4.0981,5.1085,0;-4.0981,7.1085,0;0,3.0104,0;-2.3301,-5.4178,0;-1.7321,4.0104,0;-3.3301,-.2217,0;-2.8301,-1.0877,0;-3.8301,.6444,0;-2.3301,-1.9537,0;-2.5981,3.5104,0;-4.3301,1.5104,0;-6.3301,3.2425,0;-4.0981,6.1085,0;-3.4641,2.0104,0;-1.8301,-2.8197,0;-3.0981,4.3764,0;-4.3301,3.5104,0;-.866,5.5104,0;-4.3301,3.2425,0;-3.3301,-3.6858,0;-1.5981,5.2425,0;0,4.0104,0;-5.8301,2.3764,0;-1.8301,-4.5518,0;-3.0981,6.1085,0;0,-.5,0;-4.0853,-8.4579,0;-1.3001,.2469,0;1.3001,.2469,0;-4.8379,-7.161,0;-2.5859,-8.4612,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0865,-5.8575,0;-1.8327,-7.1587,0;-7.2631,3.8585,0;-6.3971,4.3585,0;-7.0801,4.5415,0;-5.7141,4.1755,0;-5.2141,3.3094,0;-5.0311,3.9925,0;-6.9462,2.3094,0;-7.4462,3.1755,0;-7.6292,2.4925,0;-5.0981,6.6085,0;-5.0981,5.6085,0;-5.5981,6.1085,0;-4.5981,5.1085,0;-3.5981,5.1085,0;-4.0981,4.6085,0;-3.5981,7.1085,0;-4.5981,7.1085,0;-4.0981,7.6085,0;-.5,3.0104,0;.5,3.0104,0;-2.7631,-5.1678,0;-1.8971,-5.6678,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-3.7631,-.4717,0;-2.8971,.0283,0;-2.3971,-.8377,0;-3.2631,-1.3377,0;-4.2631,.3944,0;-3.3971,.8944,0;-1.8971,-1.7037,0;-2.7631,-2.2037,0;-2.3481,3.0774,0;-4.7631,1.2604,0;-3.0311,1.7604,0;-1.3301,-2.8197,0;-3.5981,4.3764,0;

Duplicates DB14072

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14072.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14072.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14072.sdf

Formula	C₃₄H₄₇N₃O₉
MW	641.76
InChIKey	SVNKEDMVAQBLLN-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	94
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.78
logP	6.1091
PSA	158.36
MR	171.441
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.78505
PM7_Total_Energy_ev	-8029.35423
PM7_Electronic_Energy_ev	-98772.58728
PM7_Dipole_Debye	2.30344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	522.84
PM7_COSMO_Volue_cubic_ang	821.64
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	9.375
PM7_Global_Hardness_ev	4.6875
PM7_Global_Softness_ev	0.21333333333333335
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-1.171875
PM7_Electrophilicity_ev	2.33176536
OPENEYE_Name	~{tert}-butyl (2~{S})-2-[[(2~{S})-4-benzyloxy-2-(~{tert}-butoxycarbonylamino)-4-oxo-butanoyl]amino]-6-(benzyloxycarbonylamino)hexanoate
SMILES	c1ccc(cc1)COC(=O)CC(C(=O)NC(C(=O)OC(C)(C)C)CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(=O)OCc1ccccc1
InChI	1/C34H47N3O9/c1-33(2,3)45-30(40)26(19-13-14-20-35-31(41)44-23-25-17-11-8-12-18-25)36-29(39)27(37-32(42)46-34(4,5)6)21-28(38)43-22-24-15-9-7-10-16-24/h7-12,15-18,26-27H,13-14,19-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,42)/f/h35-37H
InChI_3D	1S/C34H47N3O9/c1-33(2,3)45-30(40)26(19-13-14-20-35-31(41)44-23-25-17-11-8-12-18-25)36-29(39)27(37-32(42)46-34(4,5)6)21-28(38)43-22-24-15-9-7-10-16-24/h7-12,15-18,26-27H,13-14,19-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,42)/t26-,27-/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,23,1,2,3,4,5,6,27,28,7,8,9,10,29,30,26,24,25,11,12,32,31,14,13,15,16,17,33,34,36,35,37,39,38,40,41,42,43,45,44,46/E:(1,2,3)(4,5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;s11;s12;s14;;s27;s27;s28;s13s26;s15s29;s18s19s20;s21s22s23;s13s32;s16s30;s17s31;d13;d14;d15;d16;d17;s14s24;s15s33;s16s25;s17s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;s36;s37;/rC:;-3.8353,-8.0249,0;-.8675,.4975,0;.8675,.4975,0;-4.3379,-7.1603,0;-2.8353,-8.0278,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8353,-6.2898,0;-2.3327,-7.1573,0;0,2.0104,0;-2.8301,-6.2838,0;-3.4641,3.0104,0;-.866,4.5104,0;-4.8301,2.3764,0;-2.3301,-3.6858,0;-2.5981,5.2425,0;-6.8301,4.1085,0;-5.4641,3.7425,0;-7.1962,2.7425,0;-5.0981,6.1085,0;-4.0981,5.1085,0;-4.0981,7.1085,0;0,3.0104,0;-2.3301,-5.4178,0;-1.7321,4.0104,0;-3.3301,-.2217,0;-2.8301,-1.0877,0;-3.8301,.6444,0;-2.3301,-1.9537,0;-2.5981,3.5104,0;-4.3301,1.5104,0;-6.3301,3.2425,0;-4.0981,6.1085,0;-3.4641,2.0104,0;-1.8301,-2.8197,0;-3.0981,4.3764,0;-4.3301,3.5104,0;-.866,5.5104,0;-4.3301,3.2425,0;-3.3301,-3.6858,0;-1.5981,5.2425,0;0,4.0104,0;-5.8301,2.3764,0;-1.8301,-4.5518,0;-3.0981,6.1085,0;0,-.5,0;-4.0853,-8.4579,0;-1.3001,.2469,0;1.3001,.2469,0;-4.8379,-7.161,0;-2.5859,-8.4612,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.0865,-5.8575,0;-1.8327,-7.1587,0;-7.2631,3.8585,0;-6.3971,4.3585,0;-7.0801,4.5415,0;-5.7141,4.1755,0;-5.2141,3.3094,0;-5.0311,3.9925,0;-6.9462,2.3094,0;-7.4462,3.1755,0;-7.6292,2.4925,0;-5.0981,6.6085,0;-5.0981,5.6085,0;-5.5981,6.1085,0;-4.5981,5.1085,0;-3.5981,5.1085,0;-4.0981,4.6085,0;-3.5981,7.1085,0;-4.5981,7.1085,0;-4.0981,7.6085,0;-.5,3.0104,0;.5,3.0104,0;-2.7631,-5.1678,0;-1.8971,-5.6678,0;-1.4821,3.5774,0;-1.9821,4.4434,0;-3.7631,-.4717,0;-2.8971,.0283,0;-2.3971,-.8377,0;-3.2631,-1.3377,0;-4.2631,.3944,0;-3.3971,.8944,0;-1.8971,-1.7037,0;-2.7631,-2.2037,0;-2.3481,3.0774,0;-4.7631,1.2604,0;-3.0311,1.7604,0;-1.3301,-2.8197,0;-3.5981,4.3764,0;
Duplicates	DB14072
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14072.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14072.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14072.sdf