CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01747_m1 (1979)

Formula C₃₅H₅₃N₆O₁₃

MW 765.84

InChIKey RZRCLBALGCDKCQ-AKEVKKPTNA-N

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 110

Number_Heavy_Atoms 54

Number_Rings 1

Number_Bonds 110

Rotat_Bonds 34

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 19

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 19

Lipinski_Violations 2

XLogP3 0

XLogP -4.12

logP 1.0538

PSA 275.68

MR 198.743

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.89896

PM7_Total_Energy_ev -9967.66695

PM7_Electronic_Energy_ev -117460.06825

PM7_Dipole_Debye 11.06325

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.097

PM7_LUMO_Energy_ev 6.043

PM7_COSMO_Area_square_ang 688.52

PM7_COSMO_Volue_cubic_ang 972.45

PM7_Electron_Affinity_ev -6.043

PM7_Ionization_Energy_ev -0.097

PM7_Energy_Gap_ev 5.946

PM7_Global_Hardness_ev 2.973

PM7_Global_Softness_ev 0.3363605785401951

PM7_Chemical_Potential_ev 3.07

PM7_Electronigativity_ev -3.07

PM7_Back_Donation_Energy_ev -0.74325

PM7_Electrophilicity_ev 1.5850824083417423

OPENEYE_Name [(~{E})-5-[3-[(2~{S},5~{S})-5-[3-[[(~{E})-5-hydroxy-3-methyl-pent-2-enoyl]-oxido-amino]propyl]-3,6-dioxo-piperazin-2-yl]propyl-oxido-amino]-3-methyl-5-oxo-pent-3-enyl] (2~{S})-2-acetamido-5-[[(~{E})-5-hydroxy-3-methyl-pent-2-enoyl]-oxido-amino]pentanoate

SMILES C1(=O)C(NC(=O)C(N1)CCCN(C(=O)C=C(C)CCOC(=O)C(CCCN(C(=O)C=C(C)CCO)[O-])NC(=O)C)[O-])CCCN(C(=O)C=C(C)CCO)[O-]

Canonical_SMILES OCC/C(=C/C(=O)N(CCC[C@@H](C(=O)OCC/C(=C/C(=O)N(CCC[C@@H]1NC(=O)[C@@H](NC1=O)CCCN(C(=O)/C=C(/CCO)C)O)O)/C)NC(=O)C)O)/C

InChI 1/C35H53N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/q-3/f/h36-38H

InChI_3D 1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20+,24-21+,25-22+/t27-,28-,29-/m0/s1

AuxInfo 1/1/N:16,18,17,19,25,26,27,23,24,28,20,21,22,29,30,31,32,33,34,3,5,4,6,8,7,12,14,15,35,9,11,10,1,2,13,38,36,37,39,40,41,52,53,50,47,49,48,45,46,51,42,43,44,54/F:m/CRV:51-1,52-1,53-1/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;w3;w4;w5;s3;s4;s5;;;s1;s2;s6;s7;s8;s12;s6;s8;s7;s14;s15;s23;s24;;s27;s25;s26;s27;s20;s21;s22;s13s28;s2s14;s1s15;s12s35;s9s29;s10s30;s11s31;s39;s40;s41;d1;d2;d9;d10;d11;d12;d13;s32;s33;s13s34;s3;s4;s5;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s52;s53;/rC:0,1.0051,0;1.7348,0,0;-2.9411,-5.5823,0;3.0824,7.1692,0;-5.6697,11.8487,0;-3.9256,-5.7578,0;2.4426,7.9377,0;-5.8396,12.8342,0;-2.6008,-4.642,0;2.7368,6.2309,0;-4.7314,11.5031,0;.5231,10.2433,0;-1.1537,8.1967,0;;1.7348,1.0051,0;-4.2659,-6.6981,0;2.7882,8.8761,0;-6.778,13.1798,0;.8687,11.1817,0;-4.5698,-4.9929,0;-5.0711,13.474,0;1.4571,7.7679,0;-.5955,-1.6456,0;2.3397,2.6472,0;-.9358,-2.5859,0;2.6853,3.5856,0;-2.6848,9.8263,0;-1.7464,9.4807,0;-1.2761,-3.5262,0;3.0309,4.524,0;-3.6231,10.172,0;-5.214,-4.2281,0;-4.3026,14.1139,0;.4716,7.598,0;-.808,9.1351,0;.8674,-.4976,0;.8674,1.5126,0;-.4624,10.0734,0;-1.6164,-4.4665,0;3.3766,5.4623,0;-4.5615,10.5176,0;-.9722,-5.2314,0;4.3621,5.6322,0;-5.33,9.8778,0;-.8675,1.5026,0;2.6001,-.5012,0;-3.245,-3.8771,0;1.7513,6.061,0;-3.9629,12.1429,0;1.1629,9.4748,0;-2.1392,8.0268,0;-5.8582,-3.4632,0;-3.534,14.7537,0;-.5139,7.4282,0;-2.619,-5.9647,0;3.5751,7.2542,0;-6.054,11.5288,0;-.4925,.0864,0;2.227,.9173,0;-3.7957,-6.8682,0;-4.7361,-6.528,0;-4.4361,-7.1683,0;3.2574,8.7033,0;2.319,9.0489,0;2.961,9.3453,0;-6.9508,12.7107,0;-6.6051,13.649,0;-7.2471,13.3527,0;1.3379,11.0088,0;.3995,11.3545,0;1.0415,11.6508,0;-4.9523,-5.315,0;-4.1874,-4.6708,0;-5.391,13.8583,0;-4.7512,13.0898,0;1.3722,8.2606,0;1.542,7.2752,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;2.8089,2.4744,0;1.8705,2.8201,0;-.4656,-2.756,0;-1.4059,-2.4157,0;3.1545,3.4128,0;2.2161,3.7584,0;-2.8576,9.3572,0;-2.512,10.2955,0;-1.5736,9.9499,0;-1.9192,9.0115,0;-.8059,-3.6963,0;-1.7462,-3.3561,0;3.5001,4.3512,0;2.5618,4.6968,0;-3.796,9.7028,0;-3.4503,10.6412,0;-5.5964,-4.5502,0;-4.8316,-3.906,0;-4.6225,14.4981,0;-3.9826,13.7296,0;.3867,8.0908,0;.5565,7.1053,0;-.3389,8.9623,0;.8674,-.9976,0;.8674,2.0126,0;-.7823,10.4577,0;-6.3505,-3.5509,0;-3.619,15.2464,0;

Duplicates DB01747_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01747_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01747_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01747_m1.sdf

Formula	C₃₅H₅₃N₆O₁₃
MW	765.84
InChIKey	RZRCLBALGCDKCQ-AKEVKKPTNA-N
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	110
Number_Heavy_Atoms	54
Number_Rings	1
Number_Bonds	110
Rotat_Bonds	34
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	19
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	19
Lipinski_Violations	2
XLogP3	0
XLogP	-4.12
logP	1.0538
PSA	275.68
MR	198.743
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.89896
PM7_Total_Energy_ev	-9967.66695
PM7_Electronic_Energy_ev	-117460.06825
PM7_Dipole_Debye	11.06325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.097
PM7_LUMO_Energy_ev	6.043
PM7_COSMO_Area_square_ang	688.52
PM7_COSMO_Volue_cubic_ang	972.45
PM7_Electron_Affinity_ev	-6.043
PM7_Ionization_Energy_ev	-0.097
PM7_Energy_Gap_ev	5.946
PM7_Global_Hardness_ev	2.973
PM7_Global_Softness_ev	0.3363605785401951
PM7_Chemical_Potential_ev	3.07
PM7_Electronigativity_ev	-3.07
PM7_Back_Donation_Energy_ev	-0.74325
PM7_Electrophilicity_ev	1.5850824083417423
OPENEYE_Name	[(~{E})-5-[3-[(2~{S},5~{S})-5-[3-[[(~{E})-5-hydroxy-3-methyl-pent-2-enoyl]-oxido-amino]propyl]-3,6-dioxo-piperazin-2-yl]propyl-oxido-amino]-3-methyl-5-oxo-pent-3-enyl] (2~{S})-2-acetamido-5-[[(~{E})-5-hydroxy-3-methyl-pent-2-enoyl]-oxido-amino]pentanoate
SMILES	C1(=O)C(NC(=O)C(N1)CCCN(C(=O)C=C(C)CCOC(=O)C(CCCN(C(=O)C=C(C)CCO)[O-])NC(=O)C)[O-])CCCN(C(=O)C=C(C)CCO)[O-]
Canonical_SMILES	OCC/C(=C/C(=O)N(CCC[C@@H](C(=O)OCC/C(=C/C(=O)N(CCC[C@@H]1NC(=O)[C@@H](NC1=O)CCCN(C(=O)/C=C(/CCO)C)O)O)/C)NC(=O)C)O)/C
InChI	1/C35H53N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/q-3/f/h36-38H
InChI_3D	1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20+,24-21+,25-22+/t27-,28-,29-/m0/s1
AuxInfo	1/1/N:16,18,17,19,25,26,27,23,24,28,20,21,22,29,30,31,32,33,34,3,5,4,6,8,7,12,14,15,35,9,11,10,1,2,13,38,36,37,39,40,41,52,53,50,47,49,48,45,46,51,42,43,44,54/F:m/CRV:51-1,52-1,53-1/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;w3;w4;w5;s3;s4;s5;;;s1;s2;s6;s7;s8;s12;s6;s8;s7;s14;s15;s23;s24;;s27;s25;s26;s27;s20;s21;s22;s13s28;s2s14;s1s15;s12s35;s9s29;s10s30;s11s31;s39;s40;s41;d1;d2;d9;d10;d11;d12;d13;s32;s33;s13s34;s3;s4;s5;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s52;s53;/rC:0,1.0051,0;1.7348,0,0;-2.9411,-5.5823,0;3.0824,7.1692,0;-5.6697,11.8487,0;-3.9256,-5.7578,0;2.4426,7.9377,0;-5.8396,12.8342,0;-2.6008,-4.642,0;2.7368,6.2309,0;-4.7314,11.5031,0;.5231,10.2433,0;-1.1537,8.1967,0;;1.7348,1.0051,0;-4.2659,-6.6981,0;2.7882,8.8761,0;-6.778,13.1798,0;.8687,11.1817,0;-4.5698,-4.9929,0;-5.0711,13.474,0;1.4571,7.7679,0;-.5955,-1.6456,0;2.3397,2.6472,0;-.9358,-2.5859,0;2.6853,3.5856,0;-2.6848,9.8263,0;-1.7464,9.4807,0;-1.2761,-3.5262,0;3.0309,4.524,0;-3.6231,10.172,0;-5.214,-4.2281,0;-4.3026,14.1139,0;.4716,7.598,0;-.808,9.1351,0;.8674,-.4976,0;.8674,1.5126,0;-.4624,10.0734,0;-1.6164,-4.4665,0;3.3766,5.4623,0;-4.5615,10.5176,0;-.9722,-5.2314,0;4.3621,5.6322,0;-5.33,9.8778,0;-.8675,1.5026,0;2.6001,-.5012,0;-3.245,-3.8771,0;1.7513,6.061,0;-3.9629,12.1429,0;1.1629,9.4748,0;-2.1392,8.0268,0;-5.8582,-3.4632,0;-3.534,14.7537,0;-.5139,7.4282,0;-2.619,-5.9647,0;3.5751,7.2542,0;-6.054,11.5288,0;-.4925,.0864,0;2.227,.9173,0;-3.7957,-6.8682,0;-4.7361,-6.528,0;-4.4361,-7.1683,0;3.2574,8.7033,0;2.319,9.0489,0;2.961,9.3453,0;-6.9508,12.7107,0;-6.6051,13.649,0;-7.2471,13.3527,0;1.3379,11.0088,0;.3995,11.3545,0;1.0415,11.6508,0;-4.9523,-5.315,0;-4.1874,-4.6708,0;-5.391,13.8583,0;-4.7512,13.0898,0;1.3722,8.2606,0;1.542,7.2752,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;2.8089,2.4744,0;1.8705,2.8201,0;-.4656,-2.756,0;-1.4059,-2.4157,0;3.1545,3.4128,0;2.2161,3.7584,0;-2.8576,9.3572,0;-2.512,10.2955,0;-1.5736,9.9499,0;-1.9192,9.0115,0;-.8059,-3.6963,0;-1.7462,-3.3561,0;3.5001,4.3512,0;2.5618,4.6968,0;-3.796,9.7028,0;-3.4503,10.6412,0;-5.5964,-4.5502,0;-4.8316,-3.906,0;-4.6225,14.4981,0;-3.9826,13.7296,0;.3867,8.0908,0;.5565,7.1053,0;-.3389,8.9623,0;.8674,-.9976,0;.8674,2.0126,0;-.7823,10.4577,0;-6.3505,-3.5509,0;-3.619,15.2464,0;
Duplicates	DB01747_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01747_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01747_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01747_m1.sdf