CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100117 (121)

Formula C₂₆H₄₅N₅O₉

MW 571.67

InChIKey CDOJYJABXYWZAA-UOCGLSPWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 84

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.19

logP 2.1526

PSA 234.09

MR 145.294

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.0151

PM7_Total_Energy_ev -7394.43631

PM7_Electronic_Energy_ev -76421.40989

PM7_Dipole_Debye 0.83311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 562.76

PM7_COSMO_Volue_cubic_ang 727.52

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 9.82

PM7_Global_Hardness_ev 4.91

PM7_Global_Softness_ev 0.20366598778004075

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -1.2275

PM7_Electrophilicity_ev 2.25044816700611

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N

Canonical_SMILES CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N)CC

InChI 1/C26H45N5O9/c1-8-14(9-2)21(35)31-20(26(5,6)7)24(38)29-15(11-18(27)32)22(36)28-16(12-19(33)34)23(37)30-17(25(39)40)10-13(3)4/h13-17,20H,8-12H2,1-7H3,(H2,27,32)(H,28,36)(H,29,38)(H,30,37)(H,31,35)(H,33,34)(H,39,40)/f/h28-31,33,39H,27H2

InChI_3D 1S/C26H45N5O9/c1-8-14(9-2)21(35)31-20(26(5,6)7)24(38)29-15(11-18(27)32)22(36)28-16(12-19(33)34)23(37)30-17(25(39)40)10-13(3)4/h13-17,20H,8-12H2,1-7H3,(H2,27,32)(H,28,36)(H,29,38)(H,30,37)(H,31,35)(H,33,34)(H,39,40)/t15-,16-,17-,20+/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,14,17,18,19,15,16,25,20,21,23,24,1,6,22,2,3,5,4,7,26,27,30,29,31,28,32,37,39,33,34,36,35,38,40/E:(1,2)(3,4)(5,6,7)(8,9)(33,34)(39,40)/F:8,9,10,11,12,13,14,17,18,19,15,16,25,20,21,23,24,1,6,22,2,3,5,4,7,26,27,30,29,31,28,32,39,37,33,34,36,35,40,38/E:(1,2)(3,4)(5,6,7)(8,9)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s6;s8;s9;;s2s17s18;s3s15;s4;s5s16;s7s19;s10s11s19;s12s13s14s22;s1;s2s22;s4s21;s3s23;s5s24;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s27;s27;s28;s29;s30;s31;s39;s40;/rC:;-3.5981,-2.9641,0;-1.5,-2.5981,0;-2.7321,-1.7321,0;0,-2.4641,0;0,-5.4641,0;2.5981,-2.9641,0;-2.366,-4.8301,0;-5.0981,-5.5622,0;3.5981,-1.2321,0;3.2321,.134,0;-5.3301,-.2321,0;-3.9641,.134,0;-4.9641,-1.5981,0;-.5,-.866,0;0,-4.4641,0;-3.2321,-4.3301,0;-4.5981,-4.6962,0;2.2321,-1.5981,0;-4.0981,-3.8301,0;-1,-1.7321,0;-3.5981,-1.2321,0;0,-3.4641,0;1.7321,-2.4641,0;2.7321,-.7321,0;-4.4641,-.7321,0;-.5,.866,0;-4.0981,-2.0981,0;-1.866,-1.2321,0;-1,-3.4641,0;.866,-1.9641,0;1,0,0;-2.5981,-2.9641,0;-2.5,-2.5981,0;-2.7321,-2.7321,0;-.866,-1.9641,0;.866,-5.9641,0;2.5981,-3.9641,0;-.866,-5.9641,0;3.4641,-2.4641,0;-2.116,-4.3971,0;-2.616,-5.2631,0;-1.933,-5.0801,0;-4.6651,-5.8122,0;-5.5311,-5.3122,0;-5.3481,-5.9952,0;3.3481,-1.6651,0;3.8481,-.799,0;4.0311,-1.4821,0;3.6651,-.116,0;2.799,.384,0;3.4821,.567,0;-5.0801,.201,0;-5.5801,-.6651,0;-5.7631,.0179,0;-3.5311,-.116,0;-4.3971,.384,0;-3.7141,.567,0;-4.5311,-1.8481,0;-5.3971,-1.3481,0;-5.2141,-2.0311,0;-.067,-1.116,0;-.933,-.616,0;.5,-4.4641,0;-.5,-4.4641,0;-3.4821,-4.7631,0;-2.9821,-3.8971,0;-5.0311,-4.4462,0;-4.1651,-4.9462,0;2.6651,-1.8481,0;1.799,-1.3481,0;-4.5311,-3.5801,0;-.567,-1.9821,0;-3.3481,-.799,0;.5,-3.4641,0;1.4821,-2.8971,0;2.299,-.4821,0;-.25,1.299,0;-1,.866,0;-4.5981,-2.0981,0;-1.866,-.7321,0;-1.25,-3.8971,0;.866,-1.4641,0;-.866,-6.4641,0;3.8971,-2.7141,0;

Duplicates CHEMBL100117

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100117.sdf

Formula	C₂₆H₄₅N₅O₉
MW	571.67
InChIKey	CDOJYJABXYWZAA-UOCGLSPWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	84
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.19
logP	2.1526
PSA	234.09
MR	145.294
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.0151
PM7_Total_Energy_ev	-7394.43631
PM7_Electronic_Energy_ev	-76421.40989
PM7_Dipole_Debye	0.83311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	562.76
PM7_COSMO_Volue_cubic_ang	727.52
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	9.82
PM7_Global_Hardness_ev	4.91
PM7_Global_Softness_ev	0.20366598778004075
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-1.2275
PM7_Electrophilicity_ev	2.25044816700611
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N
Canonical_SMILES	CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)CC(=O)N)CC
InChI	1/C26H45N5O9/c1-8-14(9-2)21(35)31-20(26(5,6)7)24(38)29-15(11-18(27)32)22(36)28-16(12-19(33)34)23(37)30-17(25(39)40)10-13(3)4/h13-17,20H,8-12H2,1-7H3,(H2,27,32)(H,28,36)(H,29,38)(H,30,37)(H,31,35)(H,33,34)(H,39,40)/f/h28-31,33,39H,27H2
InChI_3D	1S/C26H45N5O9/c1-8-14(9-2)21(35)31-20(26(5,6)7)24(38)29-15(11-18(27)32)22(36)28-16(12-19(33)34)23(37)30-17(25(39)40)10-13(3)4/h13-17,20H,8-12H2,1-7H3,(H2,27,32)(H,28,36)(H,29,38)(H,30,37)(H,31,35)(H,33,34)(H,39,40)/t15-,16-,17-,20+/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,14,17,18,19,15,16,25,20,21,23,24,1,6,22,2,3,5,4,7,26,27,30,29,31,28,32,37,39,33,34,36,35,38,40/E:(1,2)(3,4)(5,6,7)(8,9)(33,34)(39,40)/F:8,9,10,11,12,13,14,17,18,19,15,16,25,20,21,23,24,1,6,22,2,3,5,4,7,26,27,30,29,31,28,32,39,37,33,34,36,35,40,38/E:(1,2)(3,4)(5,6,7)(8,9)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s6;s8;s9;;s2s17s18;s3s15;s4;s5s16;s7s19;s10s11s19;s12s13s14s22;s1;s2s22;s4s21;s3s23;s5s24;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s27;s27;s28;s29;s30;s31;s39;s40;/rC:;-3.5981,-2.9641,0;-1.5,-2.5981,0;-2.7321,-1.7321,0;0,-2.4641,0;0,-5.4641,0;2.5981,-2.9641,0;-2.366,-4.8301,0;-5.0981,-5.5622,0;3.5981,-1.2321,0;3.2321,.134,0;-5.3301,-.2321,0;-3.9641,.134,0;-4.9641,-1.5981,0;-.5,-.866,0;0,-4.4641,0;-3.2321,-4.3301,0;-4.5981,-4.6962,0;2.2321,-1.5981,0;-4.0981,-3.8301,0;-1,-1.7321,0;-3.5981,-1.2321,0;0,-3.4641,0;1.7321,-2.4641,0;2.7321,-.7321,0;-4.4641,-.7321,0;-.5,.866,0;-4.0981,-2.0981,0;-1.866,-1.2321,0;-1,-3.4641,0;.866,-1.9641,0;1,0,0;-2.5981,-2.9641,0;-2.5,-2.5981,0;-2.7321,-2.7321,0;-.866,-1.9641,0;.866,-5.9641,0;2.5981,-3.9641,0;-.866,-5.9641,0;3.4641,-2.4641,0;-2.116,-4.3971,0;-2.616,-5.2631,0;-1.933,-5.0801,0;-4.6651,-5.8122,0;-5.5311,-5.3122,0;-5.3481,-5.9952,0;3.3481,-1.6651,0;3.8481,-.799,0;4.0311,-1.4821,0;3.6651,-.116,0;2.799,.384,0;3.4821,.567,0;-5.0801,.201,0;-5.5801,-.6651,0;-5.7631,.0179,0;-3.5311,-.116,0;-4.3971,.384,0;-3.7141,.567,0;-4.5311,-1.8481,0;-5.3971,-1.3481,0;-5.2141,-2.0311,0;-.067,-1.116,0;-.933,-.616,0;.5,-4.4641,0;-.5,-4.4641,0;-3.4821,-4.7631,0;-2.9821,-3.8971,0;-5.0311,-4.4462,0;-4.1651,-4.9462,0;2.6651,-1.8481,0;1.799,-1.3481,0;-4.5311,-3.5801,0;-.567,-1.9821,0;-3.3481,-.799,0;.5,-3.4641,0;1.4821,-2.8971,0;2.299,-.4821,0;-.25,1.299,0;-1,.866,0;-4.5981,-2.0981,0;-1.866,-.7321,0;-1.25,-3.8971,0;.866,-1.4641,0;-.866,-6.4641,0;3.8971,-2.7141,0;
Duplicates	CHEMBL100117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100117.sdf