CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190523_s0_p0 (2532758)

Formula C₂₄H₃₉N₇O₆

MW 521.62

InChIKey FFGDLNDBMYGOES-GUTZJJBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 13

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -4

logP 1.4594

PSA 232.75

MR 136.873

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.58874

PM7_Total_Energy_ev -6551.13368

PM7_Electronic_Energy_ev -69106.16662

PM7_Dipole_Debye 6.20183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 480.76

PM7_COSMO_Volue_cubic_ang 655.97

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 9.407

PM7_Global_Hardness_ev 4.7035

PM7_Global_Softness_ev 0.21260763261401083

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -1.175875

PM7_Electrophilicity_ev 2.224519001807165

OPENEYE_Name (2~{R})-2-[[(2~{R})-2-[[(2~{R},3~{S})-2-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)C(C)C)C(C)O)N

Canonical_SMILES NC(=N)NCCC[C@H](C(=O)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](O)C)NC(=O)[C@@H](Cc1ccccc1)N

InChI 1/C24H39N7O6/c1-13(2)18(21(34)29-17(23(36)37)10-7-11-28-24(26)27)30-22(35)19(14(3)32)31-20(33)16(25)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)(H4,26,27,28)/f/h26,28-31,36H,27H2

InChI_3D 1S/C24H39N7O6/c1-13(2)18(21(34)29-17(23(36)37)10-7-11-28-24(26)27)30-22(35)19(14(3)32)31-20(33)16(25)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)(H4,26,27,28)/t14-,16+,17+,18+,19+/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,21,20,7,9,8,10,11,27,25,26,31,30,29,28,37,32,34,33,35,36/E:(1,2)(5,6)(8,9)(26,27)(36,37)/F:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,21,20,7,9,8,10,11,27,25,26,31,30,29,28,37,32,34,33,36,35/E:(1,2)(5,6)(8,9)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;;s16;s16;s7s15;s8;s9;s10s17;s12s13s21;s14s20;w11;s11;s19;s7s20;s8s21;s9s22;s11s18;d7;d8;d9;d10;s10;s24;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-1.866,6.5104,0;-3.366,8.3764,0;-5.2321,9.8764,0;-4.0981,13.3764,0;-4.366,6.3764,0;-3.366,5.3764,0;1.134,6.5104,0;0,3.0104,0;-3.2321,10.8764,0;-3.2321,9.8764,0;-3.2321,11.8764,0;0,4.0104,0;-.866,6.5104,0;-3.366,7.3764,0;-4.2321,9.8764,0;-3.366,6.3764,0;.134,6.5104,0;-4.0981,14.3764,0;-4.9641,12.8764,0;1,4.0104,0;-.866,5.5104,0;-2.366,7.3764,0;-4.2321,8.8764,0;-3.2321,12.8764,0;.866,5.5104,0;-2.366,5.6444,0;-2.5,8.8764,0;-5.7321,9.0104,0;-5.7321,10.7424,0;.134,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.366,6.8764,0;-4.366,5.8764,0;-4.866,6.3764,0;-3.866,5.3764,0;-2.866,5.3764,0;-3.366,4.8764,0;1.134,6.0104,0;1.134,7.0104,0;1.634,6.5104,0;-.5,3.0104,0;.5,3.0104,0;-2.7321,10.8764,0;-3.7321,10.8764,0;-3.2321,9.3764,0;-2.7321,9.8764,0;-3.7321,11.8764,0;-2.7321,11.8764,0;-.5,4.0104,0;-.866,7.0104,0;-3.866,7.3764,0;-4.2321,10.3764,0;-2.866,6.3764,0;.134,6.0104,0;-3.6651,14.6264,0;-5.3971,13.1264,0;-4.9641,12.3764,0;1.25,3.5774,0;1.25,4.4434,0;-1.299,5.2604,0;-2.116,7.8094,0;-4.6651,8.6264,0;-2.799,13.1264,0;-6.2321,10.7424,0;.567,7.7604,0;

Duplicates CHEMBL5190523_s0_p0;CHEMBL5201853_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p0.sdf

Formula	C₂₄H₃₉N₇O₆
MW	521.62
InChIKey	FFGDLNDBMYGOES-GUTZJJBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	13
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-4
logP	1.4594
PSA	232.75
MR	136.873
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.58874
PM7_Total_Energy_ev	-6551.13368
PM7_Electronic_Energy_ev	-69106.16662
PM7_Dipole_Debye	6.20183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	480.76
PM7_COSMO_Volue_cubic_ang	655.97
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	9.407
PM7_Global_Hardness_ev	4.7035
PM7_Global_Softness_ev	0.21260763261401083
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-1.175875
PM7_Electrophilicity_ev	2.224519001807165
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-[[(2~{R},3~{S})-2-[[(2~{R})-2-amino-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)C(C)C)C(C)O)N
Canonical_SMILES	NC(=N)NCCC[C@H](C(=O)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](O)C)NC(=O)[C@@H](Cc1ccccc1)N
InChI	1/C24H39N7O6/c1-13(2)18(21(34)29-17(23(36)37)10-7-11-28-24(26)27)30-22(35)19(14(3)32)31-20(33)16(25)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)(H4,26,27,28)/f/h26,28-31,36H,27H2
InChI_3D	1S/C24H39N7O6/c1-13(2)18(21(34)29-17(23(36)37)10-7-11-28-24(26)27)30-22(35)19(14(3)32)31-20(33)16(25)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)(H4,26,27,28)/t14-,16+,17+,18+,19+/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,21,20,7,9,8,10,11,27,25,26,31,30,29,28,37,32,34,33,35,36/E:(1,2)(5,6)(8,9)(26,27)(36,37)/F:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,21,20,7,9,8,10,11,27,25,26,31,30,29,28,37,32,34,33,36,35/E:(1,2)(5,6)(8,9)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;;s16;s16;s7s15;s8;s9;s10s17;s12s13s21;s14s20;w11;s11;s19;s7s20;s8s21;s9s22;s11s18;d7;d8;d9;d10;s10;s24;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-1.866,6.5104,0;-3.366,8.3764,0;-5.2321,9.8764,0;-4.0981,13.3764,0;-4.366,6.3764,0;-3.366,5.3764,0;1.134,6.5104,0;0,3.0104,0;-3.2321,10.8764,0;-3.2321,9.8764,0;-3.2321,11.8764,0;0,4.0104,0;-.866,6.5104,0;-3.366,7.3764,0;-4.2321,9.8764,0;-3.366,6.3764,0;.134,6.5104,0;-4.0981,14.3764,0;-4.9641,12.8764,0;1,4.0104,0;-.866,5.5104,0;-2.366,7.3764,0;-4.2321,8.8764,0;-3.2321,12.8764,0;.866,5.5104,0;-2.366,5.6444,0;-2.5,8.8764,0;-5.7321,9.0104,0;-5.7321,10.7424,0;.134,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.366,6.8764,0;-4.366,5.8764,0;-4.866,6.3764,0;-3.866,5.3764,0;-2.866,5.3764,0;-3.366,4.8764,0;1.134,6.0104,0;1.134,7.0104,0;1.634,6.5104,0;-.5,3.0104,0;.5,3.0104,0;-2.7321,10.8764,0;-3.7321,10.8764,0;-3.2321,9.3764,0;-2.7321,9.8764,0;-3.7321,11.8764,0;-2.7321,11.8764,0;-.5,4.0104,0;-.866,7.0104,0;-3.866,7.3764,0;-4.2321,10.3764,0;-2.866,6.3764,0;.134,6.0104,0;-3.6651,14.6264,0;-5.3971,13.1264,0;-4.9641,12.3764,0;1.25,3.5774,0;1.25,4.4434,0;-1.299,5.2604,0;-2.116,7.8094,0;-4.6651,8.6264,0;-2.799,13.1264,0;-6.2321,10.7424,0;.567,7.7604,0;
Duplicates	CHEMBL5190523_s0_p0;CHEMBL5201853_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p0.sdf