CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03405 (3685)

Formula C₃₂H₄₂N₄O₇

MW 594.71

InChIKey GXENQLUSOCKXDN-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.82

logP 4.6753

PSA 143.14

MR 164.278

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.54402

PM7_Total_Energy_ev -7310.66518

PM7_Electronic_Energy_ev -71794.87122

PM7_Dipole_Debye 1.4182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.772

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 644.83

PM7_COSMO_Volue_cubic_ang 743.45

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 9.772

PM7_Energy_Gap_ev 9.477

PM7_Global_Hardness_ev 4.7385

PM7_Global_Softness_ev 0.21103724807428512

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.184625

PM7_Electrophilicity_ev 2.6734327582568325

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[(3~{R})-3-[[(2~{S})-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-4-oxo-pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)N2CC(=O)C(C2)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C

InChI 1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/f/h33-35H

InChI_3D 1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1

AuxInfo 1/1/N:23,24,21,22,2,1,5,6,3,4,9,10,7,8,28,27,19,18,26,25,32,31,12,11,30,29,20,13,15,14,17,16,34,36,35,33,37,39,38,41,40,43,42/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13;;s13s19;;;;;s11;s12;;;s14s27;s15s28;s21s22s27;s23s24s28;s14s18s19;s15s20;s16s29;s17s30;d13;d14;d15;d16;d17;s16s25;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s34;s35;s36;/rC:7.438,1.548,0;-4.6234,-2.3376,0;6.5742,1.0442,0;7.4394,2.548,0;-3.9552,-1.5936,0;-4.3187,-3.2901,0;5.7029,1.5454,0;6.5681,3.0493,0;-2.9723,-1.8042,0;-3.3358,-3.5007,0;5.6954,2.5505,0;-2.6576,-2.7588,0;;.4993,2.5426,0;2.2868,-1.161,0;3.0966,3.0466,0;-.0317,-2.4357,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.2271,5.2758,0;-.1394,5.6397,0;2.4303,-3.9858,0;3.8427,-3.9141,0;4.8286,3.0492,0;-1.6798,-2.9683,0;.8632,3.9092,0;2.3585,-2.5734,0;1.3645,3.0439,0;1.6165,-1.9031,0;.3619,4.7744,0;3.1006,-3.2438,0;.5008,1.5426,0;1.9793,-.2095,0;2.2298,3.5452,0;.9461,-2.6452,0;-.5888,-.8082,0;-.3675,3.0413,0;3.2646,-1.3705,0;3.0981,2.0466,0;-.3392,-1.4841,0;3.9618,3.5479,0;-.702,-3.1778,0;7.8714,1.2987,0;-5.1123,-2.2329,0;6.5757,.5442,0;7.8724,2.7981,0;-4.1097,-1.118,0;-4.6544,-3.6607,0;5.271,1.2935,0;6.5688,3.5493,0;-2.6383,-1.4322,0;-3.1834,-3.9769,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.4778,4.8431,0;.9765,5.7084,0;1.6598,5.5264,0;.2932,5.8904,0;-.5721,5.389,0;-.3901,6.0723,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;4.5793,2.6158,0;5.078,3.4826,0;-1.5751,-2.4794,0;-1.7845,-3.4572,0;1.2958,4.1598,0;.4306,3.6585,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.6152,2.6113,0;1.2454,-1.5679,0;-.0707,4.5238,0;3.4358,-2.8727,0;2.3145,.1615,0;2.229,4.0452,0;1.0999,-3.1209,0;

Duplicates DB03405

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03405.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03405.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03405.sdf

Formula	C₃₂H₄₂N₄O₇
MW	594.71
InChIKey	GXENQLUSOCKXDN-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.82
logP	4.6753
PSA	143.14
MR	164.278
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.54402
PM7_Total_Energy_ev	-7310.66518
PM7_Electronic_Energy_ev	-71794.87122
PM7_Dipole_Debye	1.4182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.772
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	644.83
PM7_COSMO_Volue_cubic_ang	743.45
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	9.772
PM7_Energy_Gap_ev	9.477
PM7_Global_Hardness_ev	4.7385
PM7_Global_Softness_ev	0.21103724807428512
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.184625
PM7_Electrophilicity_ev	2.6734327582568325
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[(3~{R})-3-[[(2~{S})-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-4-oxo-pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)N2CC(=O)C(C2)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C
InChI	1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/f/h33-35H
InChI_3D	1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1
AuxInfo	1/1/N:23,24,21,22,2,1,5,6,3,4,9,10,7,8,28,27,19,18,26,25,32,31,12,11,30,29,20,13,15,14,17,16,34,36,35,33,37,39,38,41,40,43,42/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13;;s13s19;;;;;s11;s12;;;s14s27;s15s28;s21s22s27;s23s24s28;s14s18s19;s15s20;s16s29;s17s30;d13;d14;d15;d16;d17;s16s25;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s34;s35;s36;/rC:7.438,1.548,0;-4.6234,-2.3376,0;6.5742,1.0442,0;7.4394,2.548,0;-3.9552,-1.5936,0;-4.3187,-3.2901,0;5.7029,1.5454,0;6.5681,3.0493,0;-2.9723,-1.8042,0;-3.3358,-3.5007,0;5.6954,2.5505,0;-2.6576,-2.7588,0;;.4993,2.5426,0;2.2868,-1.161,0;3.0966,3.0466,0;-.0317,-2.4357,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.2271,5.2758,0;-.1394,5.6397,0;2.4303,-3.9858,0;3.8427,-3.9141,0;4.8286,3.0492,0;-1.6798,-2.9683,0;.8632,3.9092,0;2.3585,-2.5734,0;1.3645,3.0439,0;1.6165,-1.9031,0;.3619,4.7744,0;3.1006,-3.2438,0;.5008,1.5426,0;1.9793,-.2095,0;2.2298,3.5452,0;.9461,-2.6452,0;-.5888,-.8082,0;-.3675,3.0413,0;3.2646,-1.3705,0;3.0981,2.0466,0;-.3392,-1.4841,0;3.9618,3.5479,0;-.702,-3.1778,0;7.8714,1.2987,0;-5.1123,-2.2329,0;6.5757,.5442,0;7.8724,2.7981,0;-4.1097,-1.118,0;-4.6544,-3.6607,0;5.271,1.2935,0;6.5688,3.5493,0;-2.6383,-1.4322,0;-3.1834,-3.9769,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.4778,4.8431,0;.9765,5.7084,0;1.6598,5.5264,0;.2932,5.8904,0;-.5721,5.389,0;-.3901,6.0723,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;4.5793,2.6158,0;5.078,3.4826,0;-1.5751,-2.4794,0;-1.7845,-3.4572,0;1.2958,4.1598,0;.4306,3.6585,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.6152,2.6113,0;1.2454,-1.5679,0;-.0707,4.5238,0;3.4358,-2.8727,0;2.3145,.1615,0;2.229,4.0452,0;1.0999,-3.1209,0;
Duplicates	DB03405
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03405.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03405.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03405.sdf