CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04710 (5037)

Formula C₃₀H₄₆N₆O₈

MW 618.73

InChIKey LIVSSCDUYUOZEL-HYSXLOQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.59

logP 2.7957

PSA 197.83

MR 164.452

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.71926

PM7_Total_Energy_ev -7786.52661

PM7_Electronic_Energy_ev -80242.38881

PM7_Dipole_Debye 5.32509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 645.67

PM7_COSMO_Volue_cubic_ang 776.45

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 9.045

PM7_Global_Hardness_ev 4.5225

PM7_Global_Softness_ev 0.22111663902708678

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.130625

PM7_Electrophilicity_ev 2.963682283029298

OPENEYE_Name ethyl (~{E},4~{S})-4-[[(2~{S})-4-methyl-2-[[(2~{S})-3-methyl-2-[[(2~{S})-2-[(5-methylisoxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxopyrrolidin-3-yl]pent-2-enoate

SMILES c1c(noc1C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC2C(=O)NCC2)CC(C)C)C(C)C)C

Canonical_SMILES CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)CC(C)C

InChI 1/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/f/h31-35H

InChI_3D 1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1

AuxInfo 1/1/N:16,18,19,20,21,15,17,24,6,5,12,13,23,1,22,29,30,3,27,14,25,26,2,8,28,10,4,9,7,11,32,33,34,35,36,31,39,41,37,40,38,42,44,43/E:(2,3)(4,5)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;w5;s2;s5;;;;;s12;s4s12;s3;;;;;;;s14;;s16;s6s22;s9s23;s10s17;s11;s18s19s23;s20s21s28;d2;s4s13;s7s27;s9s25;s11s26;s10s28;d4;d7;d8;d9;d10;d11;s3s31;s8s24;s1;s5;s6;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s32;s33;s34;s35;s36;/rC:;1.0015,0,0;-.3065,.9518,0;5.3519,-6.1735,0;8.4633,-1.8369,0;7.4686,-1.9402,0;1.5883,-.8097,0;9.0501,-2.6466,0;6.0444,-1.4508,0;3.9795,-.9293,0;5.2727,-.1576,0;6.8911,-5.6756,0;6.8914,-6.6772,0;5.9393,-5.3642,0;-1.2577,1.2604,0;10.0388,-3.7826,0;3.7566,-2.3258,0;7.8868,1.1194,0;9.2833,.8964,0;4.9088,2.0487,0;3.5123,2.2716,0;6.653,-3.7663,0;7.6639,-.2772,0;9.2291,-4.3694,0;7.0608,-2.8533,0;6.8542,-.864,0;3.1698,-1.5161,0;4.6859,.6521,0;8.4736,.3096,0;4.0991,1.4619,0;1.3133,.9518,0;5.9355,-6.986,0;2.583,-.7064,0;6.1478,-2.4454,0;6.2673,-.0543,0;3.8762,.0653,0;4.3519,-6.171,0;1.1805,-1.7228,0;10.0447,-2.5433,0;5.1314,-1.043,0;4.8925,-1.3372,0;4.8649,-1.0706,0;.5008,1.5426,0;8.6423,-3.5597,0;-.2944,-.4041,0;8.6672,-1.3804,0;7.1752,-1.5354,0;7.3883,-5.7281,0;6.9957,-5.1867,0;6.9949,-7.1664,0;7.3887,-6.6251,0;5.5063,-5.114,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;9.7454,-3.3777,0;10.3322,-4.1875,0;10.4437,-3.4892,0;3.3517,-2.6193,0;4.05,-2.7307,0;4.1614,-2.0324,0;8.2917,1.4128,0;7.4819,.826,0;7.5934,1.5242,0;8.9899,1.3013,0;9.5767,.4916,0;9.6882,1.1898,0;5.2022,1.6438,0;4.6154,2.4535,0;5.3137,2.3421,0;3.9171,2.565,0;3.2189,2.6765,0;3.1074,1.9782,0;7.1095,-3.9703,0;6.1964,-3.5624,0;7.3705,.1277,0;7.9573,-.682,0;8.8242,-4.6628,0;9.5225,-4.7743,0;7.5173,-3.0572,0;7.1476,-1.2688,0;2.7649,-1.8095,0;5.0908,.9455,0;8.767,-.0952,0;3.6942,1.1685,0;5.7792,-7.461,0;2.7869,-.2499,0;5.7429,-2.7388,0;6.4713,.4023,0;3.4196,.2693,0;

Duplicates DB04710

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04710.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04710.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04710.sdf

Formula	C₃₀H₄₆N₆O₈
MW	618.73
InChIKey	LIVSSCDUYUOZEL-HYSXLOQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.59
logP	2.7957
PSA	197.83
MR	164.452
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.71926
PM7_Total_Energy_ev	-7786.52661
PM7_Electronic_Energy_ev	-80242.38881
PM7_Dipole_Debye	5.32509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	645.67
PM7_COSMO_Volue_cubic_ang	776.45
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	9.045
PM7_Global_Hardness_ev	4.5225
PM7_Global_Softness_ev	0.22111663902708678
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.130625
PM7_Electrophilicity_ev	2.963682283029298
OPENEYE_Name	ethyl (~{E},4~{S})-4-[[(2~{S})-4-methyl-2-[[(2~{S})-3-methyl-2-[[(2~{S})-2-[(5-methylisoxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES	c1c(noc1C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC2C(=O)NCC2)CC(C)C)C(C)C)C
Canonical_SMILES	CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)CC(C)C
InChI	1/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/f/h31-35H
InChI_3D	1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1
AuxInfo	1/1/N:16,18,19,20,21,15,17,24,6,5,12,13,23,1,22,29,30,3,27,14,25,26,2,8,28,10,4,9,7,11,32,33,34,35,36,31,39,41,37,40,38,42,44,43/E:(2,3)(4,5)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;w5;s2;s5;;;;;s12;s4s12;s3;;;;;;;s14;;s16;s6s22;s9s23;s10s17;s11;s18s19s23;s20s21s28;d2;s4s13;s7s27;s9s25;s11s26;s10s28;d4;d7;d8;d9;d10;d11;s3s31;s8s24;s1;s5;s6;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s32;s33;s34;s35;s36;/rC:;1.0015,0,0;-.3065,.9518,0;5.3519,-6.1735,0;8.4633,-1.8369,0;7.4686,-1.9402,0;1.5883,-.8097,0;9.0501,-2.6466,0;6.0444,-1.4508,0;3.9795,-.9293,0;5.2727,-.1576,0;6.8911,-5.6756,0;6.8914,-6.6772,0;5.9393,-5.3642,0;-1.2577,1.2604,0;10.0388,-3.7826,0;3.7566,-2.3258,0;7.8868,1.1194,0;9.2833,.8964,0;4.9088,2.0487,0;3.5123,2.2716,0;6.653,-3.7663,0;7.6639,-.2772,0;9.2291,-4.3694,0;7.0608,-2.8533,0;6.8542,-.864,0;3.1698,-1.5161,0;4.6859,.6521,0;8.4736,.3096,0;4.0991,1.4619,0;1.3133,.9518,0;5.9355,-6.986,0;2.583,-.7064,0;6.1478,-2.4454,0;6.2673,-.0543,0;3.8762,.0653,0;4.3519,-6.171,0;1.1805,-1.7228,0;10.0447,-2.5433,0;5.1314,-1.043,0;4.8925,-1.3372,0;4.8649,-1.0706,0;.5008,1.5426,0;8.6423,-3.5597,0;-.2944,-.4041,0;8.6672,-1.3804,0;7.1752,-1.5354,0;7.3883,-5.7281,0;6.9957,-5.1867,0;6.9949,-7.1664,0;7.3887,-6.6251,0;5.5063,-5.114,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;9.7454,-3.3777,0;10.3322,-4.1875,0;10.4437,-3.4892,0;3.3517,-2.6193,0;4.05,-2.7307,0;4.1614,-2.0324,0;8.2917,1.4128,0;7.4819,.826,0;7.5934,1.5242,0;8.9899,1.3013,0;9.5767,.4916,0;9.6882,1.1898,0;5.2022,1.6438,0;4.6154,2.4535,0;5.3137,2.3421,0;3.9171,2.565,0;3.2189,2.6765,0;3.1074,1.9782,0;7.1095,-3.9703,0;6.1964,-3.5624,0;7.3705,.1277,0;7.9573,-.682,0;8.8242,-4.6628,0;9.5225,-4.7743,0;7.5173,-3.0572,0;7.1476,-1.2688,0;2.7649,-1.8095,0;5.0908,.9455,0;8.767,-.0952,0;3.6942,1.1685,0;5.7792,-7.461,0;2.7869,-.2499,0;5.7429,-2.7388,0;6.4713,.4023,0;3.4196,.2693,0;
Duplicates	DB04710
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04710.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04710.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04710.sdf