CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188021_s0_p0 (2529962)

Formula C₃₀H₄₄N₈O₅

MW 596.73

InChIKey RRECJRUTBHIJFH-JQASZHEKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.41

logP 3.6621

PSA 238.54

MR 163.357

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.98692

PM7_Total_Energy_ev -7246.72927

PM7_Electronic_Energy_ev -82743.87778

PM7_Dipole_Debye 4.67278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 550.62

PM7_COSMO_Volue_cubic_ang 751.3

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 2.3514434870317005

OPENEYE_Name (2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-~{N}-[(1~{R})-1-carbamoyl-4-guanidino-butyl]hexanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCC)NC(=O)C(Cc2ccc(cc2)O)N

Canonical_SMILES CCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(cc1)O)N

InChI 1/C30H44N8O5/c1-2-3-10-24(28(42)36-23(26(32)40)11-7-16-35-30(33)34)37-29(43)25(18-19-8-5-4-6-9-19)38-27(41)22(31)17-20-12-14-21(39)15-13-20/h4-6,8-9,12-15,22-25,39H,2-3,7,10-11,16-18,31H2,1H3,(H2,32,40)(H,36,42)(H,37,43)(H,38,41)(H4,33,34,35)/f/h33,35-38H,32,34H2

InChI_3D 1S/C30H44N8O5/c1-2-3-10-24(28(42)36-23(26(32)40)11-7-16-35-30(33)34)37-29(43)25(18-19-8-5-4-6-9-19)38-27(41)22(31)17-20-12-14-21(39)15-13-20/h4-6,8-9,12-15,22-25,39H,2-3,7,10-11,16-18,31H2,1H3,(H2,32,40)(H,36,42)(H,37,43)(H,38,41)(H4,33,34,35)/t22-,23-,24-,25-/m1/s1

AuxInfo 1/1/N:18,21,22,1,2,3,23,4,5,24,25,6,7,8,9,26,20,19,10,11,12,28,27,30,29,13,14,16,15,17,34,32,31,33,38,35,37,36,43,39,40,42,41/E:(5,6)(8,9)(12,13)(14,15)(33,34)/F:m/E:(5,6)(8,9)(12,13)(14,15)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s20;s15s19;s16s24;w17;s13;s17;s28;s16s27;s14s29;s15s30;s17s26;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0015,8.0079,0;.7335,8.0079,0;-1.0015,9.0131,0;.7335,9.0131,0;0,2.0104,0;-.134,7.5104,0;-.134,9.5208,0;-5.366,-.3556,0;-.134,4.5104,0;-2,3.0104,0;-3.5,1.1444,0;-5.232,-4.8556,0;-6.5,3.1444,0;0,3.0104,0;-.134,6.5104,0;-5.5,3.1444,0;-4.5,3.1444,0;-4.366,-2.3556,0;-3.5,3.1444,0;-4.366,-1.3556,0;-4.366,-3.3556,0;-4.366,-.3556,0;-.134,5.5104,0;-1,3.0104,0;-3.5,2.1444,0;-6.0981,-4.3556,0;-5.866,.5104,0;-5.232,-5.8556,0;.866,5.5104,0;-4.366,.6444,0;-1,4.0104,0;-2.5,2.1444,0;-4.366,-4.3556,0;-5.866,-1.2217,0;.7321,4.0104,0;-2.5,3.8764,0;-2.634,.6444,0;-.134,10.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4341,7.7573,0;1.1662,7.7573,0;-1.4352,9.2618,0;1.1673,9.2618,0;-6.5,3.6444,0;-6.5,2.6444,0;-7,3.1444,0;0,3.5104,0;.5,3.0104,0;.366,6.5104,0;-.634,6.5104,0;-5.5,2.6444,0;-5.5,3.6444,0;-4.5,2.6444,0;-4.5,3.6444,0;-4.866,-2.3556,0;-3.866,-2.3556,0;-3,3.1444,0;-3.5,3.6444,0;-3.866,-1.3556,0;-4.866,-1.3556,0;-4.866,-3.3556,0;-3.866,-3.3556,0;-3.866,-.3556,0;-.634,5.5104,0;-1,2.5104,0;-4,2.1444,0;-6.0981,-3.8556,0;-5.616,.9434,0;-6.366,.5104,0;-5.6651,-6.1056,0;-4.799,-6.1056,0;1.116,5.9434,0;1.116,5.0774,0;-4.799,.8944,0;-1.433,4.2604,0;-2.25,1.7114,0;-3.933,-4.6056,0;-.567,10.7708,0;

Duplicates CHEMBL5188021_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188021_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188021_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188021_s0_p0.sdf

Formula	C₃₀H₄₄N₈O₅
MW	596.73
InChIKey	RRECJRUTBHIJFH-JQASZHEKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.41
logP	3.6621
PSA	238.54
MR	163.357
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.98692
PM7_Total_Energy_ev	-7246.72927
PM7_Electronic_Energy_ev	-82743.87778
PM7_Dipole_Debye	4.67278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	550.62
PM7_COSMO_Volue_cubic_ang	751.3
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	2.3514434870317005
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-~{N}-[(1~{R})-1-carbamoyl-4-guanidino-butyl]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCC)NC(=O)C(Cc2ccc(cc2)O)N
Canonical_SMILES	CCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(cc1)O)N
InChI	1/C30H44N8O5/c1-2-3-10-24(28(42)36-23(26(32)40)11-7-16-35-30(33)34)37-29(43)25(18-19-8-5-4-6-9-19)38-27(41)22(31)17-20-12-14-21(39)15-13-20/h4-6,8-9,12-15,22-25,39H,2-3,7,10-11,16-18,31H2,1H3,(H2,32,40)(H,36,42)(H,37,43)(H,38,41)(H4,33,34,35)/f/h33,35-38H,32,34H2
InChI_3D	1S/C30H44N8O5/c1-2-3-10-24(28(42)36-23(26(32)40)11-7-16-35-30(33)34)37-29(43)25(18-19-8-5-4-6-9-19)38-27(41)22(31)17-20-12-14-21(39)15-13-20/h4-6,8-9,12-15,22-25,39H,2-3,7,10-11,16-18,31H2,1H3,(H2,32,40)(H,36,42)(H,37,43)(H,38,41)(H4,33,34,35)/t22-,23-,24-,25-/m1/s1
AuxInfo	1/1/N:18,21,22,1,2,3,23,4,5,24,25,6,7,8,9,26,20,19,10,11,12,28,27,30,29,13,14,16,15,17,34,32,31,33,38,35,37,36,43,39,40,42,41/E:(5,6)(8,9)(12,13)(14,15)(33,34)/F:m/E:(5,6)(8,9)(12,13)(14,15)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s18;s21;;s22;s23;s23;s13s25;s14s20;s15s19;s16s24;w17;s13;s17;s28;s16s27;s14s29;s15s30;s17s26;d13;d14;d15;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.0015,8.0079,0;.7335,8.0079,0;-1.0015,9.0131,0;.7335,9.0131,0;0,2.0104,0;-.134,7.5104,0;-.134,9.5208,0;-5.366,-.3556,0;-.134,4.5104,0;-2,3.0104,0;-3.5,1.1444,0;-5.232,-4.8556,0;-6.5,3.1444,0;0,3.0104,0;-.134,6.5104,0;-5.5,3.1444,0;-4.5,3.1444,0;-4.366,-2.3556,0;-3.5,3.1444,0;-4.366,-1.3556,0;-4.366,-3.3556,0;-4.366,-.3556,0;-.134,5.5104,0;-1,3.0104,0;-3.5,2.1444,0;-6.0981,-4.3556,0;-5.866,.5104,0;-5.232,-5.8556,0;.866,5.5104,0;-4.366,.6444,0;-1,4.0104,0;-2.5,2.1444,0;-4.366,-4.3556,0;-5.866,-1.2217,0;.7321,4.0104,0;-2.5,3.8764,0;-2.634,.6444,0;-.134,10.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4341,7.7573,0;1.1662,7.7573,0;-1.4352,9.2618,0;1.1673,9.2618,0;-6.5,3.6444,0;-6.5,2.6444,0;-7,3.1444,0;0,3.5104,0;.5,3.0104,0;.366,6.5104,0;-.634,6.5104,0;-5.5,2.6444,0;-5.5,3.6444,0;-4.5,2.6444,0;-4.5,3.6444,0;-4.866,-2.3556,0;-3.866,-2.3556,0;-3,3.1444,0;-3.5,3.6444,0;-3.866,-1.3556,0;-4.866,-1.3556,0;-4.866,-3.3556,0;-3.866,-3.3556,0;-3.866,-.3556,0;-.634,5.5104,0;-1,2.5104,0;-4,2.1444,0;-6.0981,-3.8556,0;-5.616,.9434,0;-6.366,.5104,0;-5.6651,-6.1056,0;-4.799,-6.1056,0;1.116,5.9434,0;1.116,5.0774,0;-4.799,.8944,0;-1.433,4.2604,0;-2.25,1.7114,0;-3.933,-4.6056,0;-.567,10.7708,0;
Duplicates	CHEMBL5188021_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188021_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188021_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188021_s0_p0.sdf