CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01072 (1254)

Formula C₃₈H₅₂N₆O₇

MW 704.87

InChIKey AXRYRYVKAWYZBR-LBTHBGENNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 105

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.25

logP 5.7752

PSA 171.22

MR 193.759

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.95634

PM7_Total_Energy_ev -8554.2737

PM7_Electronic_Energy_ev -106610.72969

PM7_Dipole_Debye 5.58694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 642.62

PM7_COSMO_Volue_cubic_ang 916.03

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.7044440369143397

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S})-1-benzyl-2-hydroxy-3-[[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)C(C(C)(C)C)NC(=O)OC

Canonical_SMILES COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O

InChI 1/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/f/h40-43H

InChI_3D 1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1

AuxInfo 1/1/N:22,23,24,25,26,27,28,29,1,2,3,4,5,8,9,12,10,11,6,7,13,30,31,32,15,16,14,17,35,36,33,34,18,19,20,21,37,38,39,40,42,43,41,44,49,45,46,47,48,50,51/E:(1,2,3)(4,5,6)(10,11)(14,15)(17,18)(19,20)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;;;;;;s15;s16;;s18;s19;s30;s32s35;s22s23s24s33;s25s26s27s34;d13s17;s18s35;s19;s20s33;s21s34;s31s32s41;d18;d19;d20;d21;s36;s20s28;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s40;s41;s42;s43;s49;/rC:9.8839,7.3563,0;9.3838,6.4903,0;9.3889,8.2253,0;;-.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;8.3786,6.4933,0;8.3837,8.2283,0;2.6071,3.5002,0;3.4701,1.9951,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;7.8735,7.3623,0;3.479,3.0002,0;.8675,1.5027,0;5.0119,8.8707,0;6.7262,2.8656,0;6.5174,10.7323,0;6.0882,1.5015,0;3.0148,9.8766,0;4.0119,8.8737,0;4.0178,10.8736,0;9.3199,1.358,0;7.9528,.996,0;8.9579,2.7251,0;8.0199,11.5939,0;6.0831,-.2306,0;6.8735,7.3652,0;4.9971,3.8707,0;5.8676,5.3682,0;5.0148,9.8707,0;7.5908,2.3631,0;5.8735,7.3682,0;5.8705,6.3682,0;4.0148,9.8737,0;8.4553,1.8605,0;0,2.0104,0;5.8764,8.3682,0;6.7292,3.8656,0;6.0148,9.8677,0;7.0882,1.4985,0;5.8646,4.3682,0;4.1444,8.3733,0;5.8587,2.3682,0;6.0199,11.5998,0;5.5908,2.369,0;4.8705,6.3711,0;7.5174,10.7293,0;5.5857,.6369,0;10.3839,7.3548,0;9.6332,6.0569,0;9.6408,8.6572,0;0,-.5,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;8.1286,6.0602,0;8.1363,8.6627,0;2.6071,4.0002,0;3.9016,1.7425,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0163,10.3766,0;3.0134,9.3766,0;2.5148,9.8781,0;3.5119,8.8751,0;4.5119,8.8722,0;4.0104,8.3737,0;4.5178,10.8722,0;3.5178,10.8751,0;4.0193,11.3736,0;9.5711,1.7902,0;9.0686,.9257,0;9.7521,1.1067,0;7.5205,1.2472,0;8.385,.7447,0;7.7015,.5637,0;8.5256,2.9763,0;9.3901,2.4738,0;9.2091,3.1573,0;7.5877,11.8452,0;8.4522,11.3426,0;8.2712,12.0262,0;5.6494,-.4793,0;6.5169,.0181,0;6.3318,-.6643,0;6.872,6.8652,0;6.875,7.8652,0;4.7484,4.3045,0;5.2459,3.437,0;6.3676,5.3667,0;5.3676,5.3696,0;5.0163,10.3707,0;7.842,2.7953,0;5.3735,7.3696,0;6.3705,6.3667,0;6.3102,8.6169,0;7.1629,4.1143,0;6.2636,9.434,0;7.3369,1.0648,0;4.6193,5.9388,0;

Duplicates DB01072

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01072.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01072.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01072.sdf

Formula	C₃₈H₅₂N₆O₇
MW	704.87
InChIKey	AXRYRYVKAWYZBR-LBTHBGENNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	105
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.25
logP	5.7752
PSA	171.22
MR	193.759
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.95634
PM7_Total_Energy_ev	-8554.2737
PM7_Electronic_Energy_ev	-106610.72969
PM7_Dipole_Debye	5.58694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	642.62
PM7_COSMO_Volue_cubic_ang	916.03
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.7044440369143397
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S})-1-benzyl-2-hydroxy-3-[[[(2~{S})-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)C(C(C)(C)C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O
InChI	1/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/f/h40-43H
InChI_3D	1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
AuxInfo	1/1/N:22,23,24,25,26,27,28,29,1,2,3,4,5,8,9,12,10,11,6,7,13,30,31,32,15,16,14,17,35,36,33,34,18,19,20,21,37,38,39,40,42,43,41,44,49,45,46,47,48,50,51/E:(1,2,3)(4,5,6)(10,11)(14,15)(17,18)(19,20)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;s5;s6d7;d8s9;s10d11;d12s14;;;;;;;;;;;;;s15;s16;;s18;s19;s30;s32s35;s22s23s24s33;s25s26s27s34;d13s17;s18s35;s19;s20s33;s21s34;s31s32s41;d18;d19;d20;d21;s36;s20s28;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s40;s41;s42;s43;s49;/rC:9.8839,7.3563,0;9.3838,6.4903,0;9.3889,8.2253,0;;-.8675,.4975,0;1.735,3.0002,0;2.5981,1.4951,0;8.3786,6.4933,0;8.3837,8.2283,0;2.6071,3.5002,0;3.4701,1.9951,0;.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;7.8735,7.3623,0;3.479,3.0002,0;.8675,1.5027,0;5.0119,8.8707,0;6.7262,2.8656,0;6.5174,10.7323,0;6.0882,1.5015,0;3.0148,9.8766,0;4.0119,8.8737,0;4.0178,10.8736,0;9.3199,1.358,0;7.9528,.996,0;8.9579,2.7251,0;8.0199,11.5939,0;6.0831,-.2306,0;6.8735,7.3652,0;4.9971,3.8707,0;5.8676,5.3682,0;5.0148,9.8707,0;7.5908,2.3631,0;5.8735,7.3682,0;5.8705,6.3682,0;4.0148,9.8737,0;8.4553,1.8605,0;0,2.0104,0;5.8764,8.3682,0;6.7292,3.8656,0;6.0148,9.8677,0;7.0882,1.4985,0;5.8646,4.3682,0;4.1444,8.3733,0;5.8587,2.3682,0;6.0199,11.5998,0;5.5908,2.369,0;4.8705,6.3711,0;7.5174,10.7293,0;5.5857,.6369,0;10.3839,7.3548,0;9.6332,6.0569,0;9.6408,8.6572,0;0,-.5,0;-1.3001,.2469,0;1.3024,3.2508,0;2.5959,.9951,0;8.1286,6.0602,0;8.1363,8.6627,0;2.6071,4.0002,0;3.9016,1.7425,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0163,10.3766,0;3.0134,9.3766,0;2.5148,9.8781,0;3.5119,8.8751,0;4.5119,8.8722,0;4.0104,8.3737,0;4.5178,10.8722,0;3.5178,10.8751,0;4.0193,11.3736,0;9.5711,1.7902,0;9.0686,.9257,0;9.7521,1.1067,0;7.5205,1.2472,0;8.385,.7447,0;7.7015,.5637,0;8.5256,2.9763,0;9.3901,2.4738,0;9.2091,3.1573,0;7.5877,11.8452,0;8.4522,11.3426,0;8.2712,12.0262,0;5.6494,-.4793,0;6.5169,.0181,0;6.3318,-.6643,0;6.872,6.8652,0;6.875,7.8652,0;4.7484,4.3045,0;5.2459,3.437,0;6.3676,5.3667,0;5.3676,5.3696,0;5.0163,10.3707,0;7.842,2.7953,0;5.3735,7.3696,0;6.3705,6.3667,0;6.3102,8.6169,0;7.1629,4.1143,0;6.2636,9.434,0;7.3369,1.0648,0;4.6193,5.9388,0;
Duplicates	DB01072
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01072.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01072.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01072.sdf