CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100964 (1018)

Formula C₂₈H₄₈N₄O₁₀

MW 600.71

InChIKey BJSSXZUVFWOSAC-IFDKVWIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.21

logP 2.5301

PSA 217.3

MR 153.285

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -521.61983

PM7_Total_Energy_ev -7789.50959

PM7_Electronic_Energy_ev -82971.81005

PM7_Dipole_Debye 1.1636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 599.56

PM7_COSMO_Volue_cubic_ang 771.79

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 2.2813426571633677

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

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

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

InChI 1/C28H48N4O10/c1-9-16(10-2)23(36)32-22(28(6,7)8)26(39)30-18(14-21(35)42-11-3)25(38)29-17(13-20(33)34)24(37)31-19(27(40)41)12-15(4)5/h15-19,22H,9-14H2,1-8H3,(H,29,38)(H,30,39)(H,31,37)(H,32,36)(H,33,34)(H,40,41)/f/h29-33,40H

InChI_3D 1S/C28H48N4O10/c1-9-16(10-2)23(36)32-22(28(6,7)8)26(39)30-18(14-21(35)42-11-3)25(38)29-17(13-20(33)34)24(37)31-19(27(40)41)12-15(4)5/h15-19,22H,9-14H2,1-8H3,(H,29,38)(H,30,39)(H,31,37)(H,32,36)(H,33,34)(H,40,41)/t17-,18-,19-,22+/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,18,19,21,20,16,17,27,22,25,23,26,5,6,24,1,4,2,3,7,28,31,30,32,29,37,40,38,33,36,34,35,39,41,42/E:(1,2)(4,5)(6,7,8)(9,10)(33,34)(40,41)/F:8,9,10,11,12,13,14,15,18,19,21,20,16,17,27,22,25,23,26,5,6,24,1,4,2,3,7,28,31,30,32,29,40,37,38,33,36,34,35,41,39,42/E:(1,2)(4,5)(6,7,8)(9,10)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s5;s6;s8;s9;;s10;s1s18s19;s2s17;s3;s4s16;s7s20;s11s12s20;s13s14s15s24;s1s24;s3s23;s2s25;s4s26;d1;d2;d3;d4;d5;d6;d7;s5;s7;s6s21;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s40;s41;/rC:;-1,2.4641,0;.5,2.5981,0;-2.2321,3.3301,0;-3.7321,.7321,0;-1,5.4641,0;-3.7321,5.1962,0;1.2321,-1.866,0;-1.866,-1.2321,0;-.134,7.9641,0;-5.732,3.1962,0;-6.732,4.1962,0;1.7321,.7321,0;.366,.366,0;1.366,2.0981,0;-3.2321,1.5981,0;-1,4.4641,0;.366,-1.366,0;-1.366,-.366,0;-4.732,4.1962,0;-.134,6.9641,0;-.5,-.866,0;-1,3.4641,0;0,1.7321,0;-2.7321,2.4641,0;-3.7321,4.1962,0;-5.732,4.1962,0;.866,1.2321,0;-.5,.866,0;0,3.4641,0;-1.866,1.9641,0;-2.7321,4.1962,0;1,0,0;-.134,1.9641,0;1.5,2.5981,0;-1.2321,3.3301,0;-4.7321,.7321,0;-1.866,5.9641,0;-4.5981,5.6962,0;-3.2321,-.134,0;-2.866,5.6962,0;-.134,5.9641,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;.366,7.9641,0;-.634,7.9641,0;-.134,8.4641,0;-5.232,3.1962,0;-6.232,3.1962,0;-5.732,2.6962,0;-6.732,3.6962,0;-6.732,4.6962,0;-7.232,4.1962,0;1.4821,.299,0;1.9821,1.1651,0;2.1651,.4821,0;-.067,.616,0;.799,.116,0;.116,-.067,0;1.799,1.8481,0;.933,2.3481,0;1.616,2.5311,0;-3.6651,1.8481,0;-2.799,1.3481,0;-1.5,4.4641,0;-.5,4.4641,0;.116,-1.799,0;.616,-.933,0;-1.799,-.116,0;-1.116,.067,0;-4.732,3.6962,0;-4.732,4.6962,0;-.634,6.9641,0;.366,6.9641,0;-.75,-1.299,0;-1.5,3.4641,0;-.433,1.9821,0;-3.1651,2.7141,0;-3.7321,3.6962,0;-5.732,4.6962,0;-1,.866,0;.25,3.8971,0;-1.866,1.4641,0;-2.482,4.6292,0;-3.4821,-.567,0;-2.866,6.1962,0;

Duplicates CHEMBL100964

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100964.sdf

Formula	C₂₈H₄₈N₄O₁₀
MW	600.71
InChIKey	BJSSXZUVFWOSAC-IFDKVWIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.21
logP	2.5301
PSA	217.3
MR	153.285
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-521.61983
PM7_Total_Energy_ev	-7789.50959
PM7_Electronic_Energy_ev	-82971.81005
PM7_Dipole_Debye	1.1636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	599.56
PM7_COSMO_Volue_cubic_ang	771.79
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	2.2813426571633677
OPENEYE_Name	(2~{S})-2-[[(2~{S})-3-carboxy-2-[[(2~{S})-4-ethoxy-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoic acid
SMILES	C(=O)(C(CC)CC)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC(=O)O)CC(=O)OCC)C(C)(C)C
Canonical_SMILES	CCOC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)C(CC)CC
InChI	1/C28H48N4O10/c1-9-16(10-2)23(36)32-22(28(6,7)8)26(39)30-18(14-21(35)42-11-3)25(38)29-17(13-20(33)34)24(37)31-19(27(40)41)12-15(4)5/h15-19,22H,9-14H2,1-8H3,(H,29,38)(H,30,39)(H,31,37)(H,32,36)(H,33,34)(H,40,41)/f/h29-33,40H
InChI_3D	1S/C28H48N4O10/c1-9-16(10-2)23(36)32-22(28(6,7)8)26(39)30-18(14-21(35)42-11-3)25(38)29-17(13-20(33)34)24(37)31-19(27(40)41)12-15(4)5/h15-19,22H,9-14H2,1-8H3,(H,29,38)(H,30,39)(H,31,37)(H,32,36)(H,33,34)(H,40,41)/t17-,18-,19-,22+/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,18,19,21,20,16,17,27,22,25,23,26,5,6,24,1,4,2,3,7,28,31,30,32,29,37,40,38,33,36,34,35,39,41,42/E:(1,2)(4,5)(6,7,8)(9,10)(33,34)(40,41)/F:8,9,10,11,12,13,14,15,18,19,21,20,16,17,27,22,25,23,26,5,6,24,1,4,2,3,7,28,31,30,32,29,40,37,38,33,36,34,35,41,39,42/E:(1,2)(4,5)(6,7,8)(9,10)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s5;s6;s8;s9;;s10;s1s18s19;s2s17;s3;s4s16;s7s20;s11s12s20;s13s14s15s24;s1s24;s3s23;s2s25;s4s26;d1;d2;d3;d4;d5;d6;d7;s5;s7;s6s21;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s40;s41;/rC:;-1,2.4641,0;.5,2.5981,0;-2.2321,3.3301,0;-3.7321,.7321,0;-1,5.4641,0;-3.7321,5.1962,0;1.2321,-1.866,0;-1.866,-1.2321,0;-.134,7.9641,0;-5.732,3.1962,0;-6.732,4.1962,0;1.7321,.7321,0;.366,.366,0;1.366,2.0981,0;-3.2321,1.5981,0;-1,4.4641,0;.366,-1.366,0;-1.366,-.366,0;-4.732,4.1962,0;-.134,6.9641,0;-.5,-.866,0;-1,3.4641,0;0,1.7321,0;-2.7321,2.4641,0;-3.7321,4.1962,0;-5.732,4.1962,0;.866,1.2321,0;-.5,.866,0;0,3.4641,0;-1.866,1.9641,0;-2.7321,4.1962,0;1,0,0;-.134,1.9641,0;1.5,2.5981,0;-1.2321,3.3301,0;-4.7321,.7321,0;-1.866,5.9641,0;-4.5981,5.6962,0;-3.2321,-.134,0;-2.866,5.6962,0;-.134,5.9641,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;.366,7.9641,0;-.634,7.9641,0;-.134,8.4641,0;-5.232,3.1962,0;-6.232,3.1962,0;-5.732,2.6962,0;-6.732,3.6962,0;-6.732,4.6962,0;-7.232,4.1962,0;1.4821,.299,0;1.9821,1.1651,0;2.1651,.4821,0;-.067,.616,0;.799,.116,0;.116,-.067,0;1.799,1.8481,0;.933,2.3481,0;1.616,2.5311,0;-3.6651,1.8481,0;-2.799,1.3481,0;-1.5,4.4641,0;-.5,4.4641,0;.116,-1.799,0;.616,-.933,0;-1.799,-.116,0;-1.116,.067,0;-4.732,3.6962,0;-4.732,4.6962,0;-.634,6.9641,0;.366,6.9641,0;-.75,-1.299,0;-1.5,3.4641,0;-.433,1.9821,0;-3.1651,2.7141,0;-3.7321,3.6962,0;-5.732,4.6962,0;-1,.866,0;.25,3.8971,0;-1.866,1.4641,0;-2.482,4.6292,0;-3.4821,-.567,0;-2.866,6.1962,0;
Duplicates	CHEMBL100964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100964.sdf