CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105461_p0 (5666)

Formula C₃₁H₄₉N₅O₉

MW 635.76

InChIKey KEFXDIXCXOYVNK-NPNLJEQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.28

logP 3.1627

PSA 237.25

MR 167.057

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -445.14526

PM7_Total_Energy_ev -8061.70086

PM7_Electronic_Energy_ev -91566.64313

PM7_Dipole_Debye 5.61554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 603.5

PM7_COSMO_Volue_cubic_ang 813.05

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 2.545041639200176

OPENEYE_Name (4~{S})-4-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1~{S})-1-carboxy-2-methyl-propyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CCC(=O)O)C(C)CC)CC(C)C)N)O

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CC(C)C)C

InChI 1/C31H49N5O9/c1-7-18(6)26(30(43)33-22(12-13-24(38)39)28(41)35-25(17(4)5)31(44)45)36-29(42)23(14-16(2)3)34-27(40)21(32)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,43)(H,34,40)(H,35,41)(H,36,42)(H,38,39)(H,44,45)/f/h33-36,38,44H

InChI_3D 1S/C31H49N5O9/c1-7-18(6)26(30(43)33-22(12-13-24(38)39)28(41)35-25(17(4)5)31(44)45)36-29(42)23(14-16(2)3)34-27(40)21(32)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,43)(H,34,40)(H,35,41)(H,36,42)(H,38,39)(H,44,45)/t18-,21-,22-,23-,25-,26-/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,25,11,28,26,7,10,8,9,12,32,35,33,36,34,43,41,44,37,40,38,39,42,45/E:(2,3)(4,5)(8,9)(10,11)(38,39)(44,45)/F:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,25,11,28,26,7,10,8,9,12,32,35,33,36,34,43,44,41,37,40,38,39,45,42/E:(2,3)(4,5)(8,9)(10,11)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;s5;s11;s13;s20;;s7s19;s8s23;s9;s10s22;s12;s14s15s23;s16s17s28;s18s21s26;s24;s7s25;s8s26;s9s27;s10s28;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s43;s44;s45;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;1.866,-4.5,0;3.366,-4.634,0;3.5,-6.134,0;.5,-7.134,0;5,-8,0;3.366,-.634,0;-1.134,-5.5,0;-2.134,-4.5,0;6,-6,0;5,-5,0;4.366,-2.634,0;0,-1,0;.5,-6.134,0;3.366,-1.634,0;1.5,-6.134,0;-.134,-4.5,0;0,-2,0;.866,-4.5,0;3.366,-3.634,0;2.5,-6.134,0;5,-7,0;-1.134,-4.5,0;5,-6,0;3.366,-2.634,0;-1,-2,0;.866,-3.5,0;2.366,-3.634,0;2.5,-5.134,0;4,-7,0;-.866,-3.5,0;2.366,-5.366,0;4.2321,-5.134,0;4,-5.2679,0;-.366,-7.634,0;4.134,-8.5,0;0,3.0104,0;1.366,-7.634,0;5.866,-8.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.866,-.634,0;3.866,-.634,0;3.366,-.134,0;-.634,-5.5,0;-1.634,-5.5,0;-1.134,-6,0;-2.134,-4,0;-2.134,-5,0;-2.634,-4.5,0;6,-5.5,0;6,-6.5,0;6.5,-6,0;4.5,-5,0;5.5,-5,0;5,-4.5,0;4.366,-3.134,0;4.366,-2.134,0;4.866,-2.634,0;.5,-1,0;-.5,-1,0;.5,-5.634,0;0,-6.134,0;2.866,-1.634,0;3.866,-1.634,0;1.5,-6.634,0;1.5,-5.634,0;-.134,-4,0;-.134,-5,0;.5,-2,0;.866,-5,0;3.866,-3.634,0;2.5,-6.634,0;5.5,-7,0;-1.134,-4,0;4.5,-6,0;2.866,-2.634,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;2.116,-3.201,0;2.067,-4.884,0;3.75,-7.433,0;-.433,3.2604,0;1.366,-8.134,0;5.866,-9,0;

Duplicates CHEMBL105461_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p0.sdf

Formula	C₃₁H₄₉N₅O₉
MW	635.76
InChIKey	KEFXDIXCXOYVNK-NPNLJEQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.28
logP	3.1627
PSA	237.25
MR	167.057
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-445.14526
PM7_Total_Energy_ev	-8061.70086
PM7_Electronic_Energy_ev	-91566.64313
PM7_Dipole_Debye	5.61554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	603.5
PM7_COSMO_Volue_cubic_ang	813.05
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	2.545041639200176
OPENEYE_Name	(4~{S})-4-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[[(1~{S})-1-carboxy-2-methyl-propyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CCC(=O)O)C(C)CC)CC(C)C)N)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CC(C)C)C
InChI	1/C31H49N5O9/c1-7-18(6)26(30(43)33-22(12-13-24(38)39)28(41)35-25(17(4)5)31(44)45)36-29(42)23(14-16(2)3)34-27(40)21(32)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,43)(H,34,40)(H,35,41)(H,36,42)(H,38,39)(H,44,45)/f/h33-36,38,44H
InChI_3D	1S/C31H49N5O9/c1-7-18(6)26(30(43)33-22(12-13-24(38)39)28(41)35-25(17(4)5)31(44)45)36-29(42)23(14-16(2)3)34-27(40)21(32)15-19-8-10-20(37)11-9-19/h8-11,16-18,21-23,25-26,37H,7,12-15,32H2,1-6H3,(H,33,43)(H,34,40)(H,35,41)(H,36,42)(H,38,39)(H,44,45)/t18-,21-,22-,23-,25-,26-/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,25,11,28,26,7,10,8,9,12,32,35,33,36,34,43,41,44,37,40,38,39,42,45/E:(2,3)(4,5)(8,9)(10,11)(38,39)(44,45)/F:13,14,15,16,17,18,21,1,2,3,4,22,20,23,19,29,30,31,5,6,24,27,25,11,28,26,7,10,8,9,12,32,35,33,36,34,43,44,41,37,40,38,39,45,42/E:(2,3)(4,5)(8,9)(10,11)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;;;;;s5;s11;s13;s20;;s7s19;s8s23;s9;s10s22;s12;s14s15s23;s16s17s28;s18s21s26;s24;s7s25;s8s26;s9s27;s10s28;d7;d8;d9;d10;d11;d12;s6;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s43;s44;s45;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;1.866,-4.5,0;3.366,-4.634,0;3.5,-6.134,0;.5,-7.134,0;5,-8,0;3.366,-.634,0;-1.134,-5.5,0;-2.134,-4.5,0;6,-6,0;5,-5,0;4.366,-2.634,0;0,-1,0;.5,-6.134,0;3.366,-1.634,0;1.5,-6.134,0;-.134,-4.5,0;0,-2,0;.866,-4.5,0;3.366,-3.634,0;2.5,-6.134,0;5,-7,0;-1.134,-4.5,0;5,-6,0;3.366,-2.634,0;-1,-2,0;.866,-3.5,0;2.366,-3.634,0;2.5,-5.134,0;4,-7,0;-.866,-3.5,0;2.366,-5.366,0;4.2321,-5.134,0;4,-5.2679,0;-.366,-7.634,0;4.134,-8.5,0;0,3.0104,0;1.366,-7.634,0;5.866,-8.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.866,-.634,0;3.866,-.634,0;3.366,-.134,0;-.634,-5.5,0;-1.634,-5.5,0;-1.134,-6,0;-2.134,-4,0;-2.134,-5,0;-2.634,-4.5,0;6,-5.5,0;6,-6.5,0;6.5,-6,0;4.5,-5,0;5.5,-5,0;5,-4.5,0;4.366,-3.134,0;4.366,-2.134,0;4.866,-2.634,0;.5,-1,0;-.5,-1,0;.5,-5.634,0;0,-6.134,0;2.866,-1.634,0;3.866,-1.634,0;1.5,-6.634,0;1.5,-5.634,0;-.134,-4,0;-.134,-5,0;.5,-2,0;.866,-5,0;3.866,-3.634,0;2.5,-6.634,0;5.5,-7,0;-1.134,-4,0;4.5,-6,0;2.866,-2.634,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;2.116,-3.201,0;2.067,-4.884,0;3.75,-7.433,0;-.433,3.2604,0;1.366,-8.134,0;5.866,-9,0;
Duplicates	CHEMBL105461_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105461_p0.sdf