CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185257_s0_p0 (2527019)

Formula C₃₆H₅₈N₁₀O₄

MW 694.92

InChIKey OSFNJPNSSGFOBB-MCQXFJCWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 109

Rotat_Bonds 29

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.16

logP 4.7379

PSA 233.58

MR 196.032

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.78177

PM7_Total_Energy_ev -8249.23906

PM7_Electronic_Energy_ev -102074.92901

PM7_Dipole_Debye 3.32986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 668.47

PM7_COSMO_Volue_cubic_ang 938.31

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 2.2904099423631123

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-4-guanidino-butyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)CN(C)C)CCCNC(=N)N)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)CN(C)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN

InChI 1/C36H58N10O4/c1-46(2)25-28-18-16-27(17-19-28)24-42-33(48)29(15-10-22-41-36(39)40)44-35(50)31(14-7-9-21-38)45-34(49)30(13-6-8-20-37)43-32(47)23-26-11-4-3-5-12-26/h3-5,11-12,16-19,29-31H,6-10,13-15,20-25,37-38H2,1-2H3,(H,42,48)(H,43,47)(H,44,50)(H,45,49)(H4,39,40,41)/f/h39,41-45H,40H2

InChI_3D 1S/C36H58N10O4/c1-46(2)25-28-18-16-27(17-19-28)24-42-33(48)29(15-10-22-41-36(39)40)44-35(50)31(14-7-9-21-38)45-34(49)30(13-6-8-20-37)43-32(47)23-26-11-4-3-5-12-26/h3-5,11-12,16-19,29-31H,6-10,13-15,20-25,37-38H2,1-2H3,(H,42,48)(H,43,47)(H,44,50)(H,45,49)(H4,39,40,41)/t29-,30-,31-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,24,23,26,25,27,4,5,29,28,30,6,7,8,9,32,31,33,20,21,22,10,11,12,34,36,35,13,14,16,15,17,40,39,37,38,45,41,42,43,44,46,47,48,50,49/E:(1,2)(4,5)(11,12)(16,17)(18,19)(39,40)/F:m/E:(1,2)(4,5)(11,12)(16,17)(18,19)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;s10s13;s11;s12;;;s23;s24;;s23;s24;s27;s25;s26;s27;s14s30;s15s28;s16s29;w17;s17;s31;s32;s14s21;s13s36;s15s34;s16s35;s17s33;s18s19s22;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;9.8635,3.7769,0;9.8635,5.5119,0;10.8687,3.7769,0;10.8687,5.5119,0;0,2.0104,0;9.366,4.6444,0;11.3764,4.6444,0;0,4.0104,0;6.866,5.5104,0;4.366,6.3764,0;1.866,5.5104,0;6.7321,1.0104,0;13.8764,3.7784,0;13.8764,5.5104,0;0,3.0104,0;8.366,4.6444,0;12.3764,4.6444,0;3.366,8.3764,0;-.134,6.5104,0;3.366,9.3764,0;-.134,7.5104,0;5.866,3.5104,0;3.366,7.3764,0;-.134,5.5104,0;5.866,4.5104,0;3.366,10.3764,0;-.134,8.5104,0;5.866,2.5104,0;5.866,5.5104,0;3.366,6.3764,0;.866,5.5104,0;7.5981,1.5104,0;6.7321,.0104,0;3.366,11.3764,0;-.134,9.5104,0;7.366,4.6444,0;.866,4.5104,0;4.866,5.5104,0;2.366,6.3764,0;5.866,1.5104,0;13.3764,4.6444,0;-.866,4.5104,0;7.366,6.3764,0;4.866,7.2425,0;2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.6129,3.3442,0;9.6129,5.9445,0;11.1174,3.3431,0;11.1174,5.9456,0;13.4434,3.5284,0;14.3094,4.0284,0;14.1264,3.3453,0;14.3094,5.2604,0;13.4434,5.7604,0;14.1264,5.9434,0;-.5,3.0104,0;.5,3.0104,0;8.366,5.1444,0;8.366,4.1444,0;12.3764,4.1444,0;12.3764,5.1444,0;2.866,8.3764,0;3.866,8.3764,0;.366,6.5104,0;-.634,6.5104,0;3.866,9.3764,0;2.866,9.3764,0;-.634,7.5104,0;.366,7.5104,0;5.366,3.5104,0;6.366,3.5104,0;2.866,7.3764,0;3.866,7.3764,0;-.134,5.0104,0;-.634,5.5104,0;6.366,4.5104,0;5.366,4.5104,0;3.866,10.3764,0;2.866,10.3764,0;-.634,8.5104,0;.366,8.5104,0;5.366,2.5104,0;6.366,2.5104,0;5.866,6.0104,0;3.366,5.8764,0;.866,6.0104,0;7.5981,2.0104,0;7.1651,-.2396,0;6.299,-.2396,0;3.799,11.6264,0;2.933,11.6264,0;-.567,9.7604,0;.299,9.7604,0;7.116,4.2114,0;1.299,4.2604,0;4.616,5.0774,0;2.116,6.8094,0;5.433,1.2604,0;

Duplicates CHEMBL5185257_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p0.sdf

Formula	C₃₆H₅₈N₁₀O₄
MW	694.92
InChIKey	OSFNJPNSSGFOBB-MCQXFJCWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	109
Rotat_Bonds	29
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.16
logP	4.7379
PSA	233.58
MR	196.032
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.78177
PM7_Total_Energy_ev	-8249.23906
PM7_Electronic_Energy_ev	-102074.92901
PM7_Dipole_Debye	3.32986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	668.47
PM7_COSMO_Volue_cubic_ang	938.31
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	2.2904099423631123
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-4-guanidino-butyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)CN(C)C)CCCNC(=N)N)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)CN(C)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C36H58N10O4/c1-46(2)25-28-18-16-27(17-19-28)24-42-33(48)29(15-10-22-41-36(39)40)44-35(50)31(14-7-9-21-38)45-34(49)30(13-6-8-20-37)43-32(47)23-26-11-4-3-5-12-26/h3-5,11-12,16-19,29-31H,6-10,13-15,20-25,37-38H2,1-2H3,(H,42,48)(H,43,47)(H,44,50)(H,45,49)(H4,39,40,41)/f/h39,41-45H,40H2
InChI_3D	1S/C36H58N10O4/c1-46(2)25-28-18-16-27(17-19-28)24-42-33(48)29(15-10-22-41-36(39)40)44-35(50)31(14-7-9-21-38)45-34(49)30(13-6-8-20-37)43-32(47)23-26-11-4-3-5-12-26/h3-5,11-12,16-19,29-31H,6-10,13-15,20-25,37-38H2,1-2H3,(H,42,48)(H,43,47)(H,44,50)(H,45,49)(H4,39,40,41)/t29-,30-,31-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,24,23,26,25,27,4,5,29,28,30,6,7,8,9,32,31,33,20,21,22,10,11,12,34,36,35,13,14,16,15,17,40,39,37,38,45,41,42,43,44,46,47,48,50,49/E:(1,2)(4,5)(11,12)(16,17)(18,19)(39,40)/F:m/E:(1,2)(4,5)(11,12)(16,17)(18,19)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;s10s13;s11;s12;;;s23;s24;;s23;s24;s27;s25;s26;s27;s14s30;s15s28;s16s29;w17;s17;s31;s32;s14s21;s13s36;s15s34;s16s35;s17s33;s18s19s22;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;9.8635,3.7769,0;9.8635,5.5119,0;10.8687,3.7769,0;10.8687,5.5119,0;0,2.0104,0;9.366,4.6444,0;11.3764,4.6444,0;0,4.0104,0;6.866,5.5104,0;4.366,6.3764,0;1.866,5.5104,0;6.7321,1.0104,0;13.8764,3.7784,0;13.8764,5.5104,0;0,3.0104,0;8.366,4.6444,0;12.3764,4.6444,0;3.366,8.3764,0;-.134,6.5104,0;3.366,9.3764,0;-.134,7.5104,0;5.866,3.5104,0;3.366,7.3764,0;-.134,5.5104,0;5.866,4.5104,0;3.366,10.3764,0;-.134,8.5104,0;5.866,2.5104,0;5.866,5.5104,0;3.366,6.3764,0;.866,5.5104,0;7.5981,1.5104,0;6.7321,.0104,0;3.366,11.3764,0;-.134,9.5104,0;7.366,4.6444,0;.866,4.5104,0;4.866,5.5104,0;2.366,6.3764,0;5.866,1.5104,0;13.3764,4.6444,0;-.866,4.5104,0;7.366,6.3764,0;4.866,7.2425,0;2.366,4.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.6129,3.3442,0;9.6129,5.9445,0;11.1174,3.3431,0;11.1174,5.9456,0;13.4434,3.5284,0;14.3094,4.0284,0;14.1264,3.3453,0;14.3094,5.2604,0;13.4434,5.7604,0;14.1264,5.9434,0;-.5,3.0104,0;.5,3.0104,0;8.366,5.1444,0;8.366,4.1444,0;12.3764,4.1444,0;12.3764,5.1444,0;2.866,8.3764,0;3.866,8.3764,0;.366,6.5104,0;-.634,6.5104,0;3.866,9.3764,0;2.866,9.3764,0;-.634,7.5104,0;.366,7.5104,0;5.366,3.5104,0;6.366,3.5104,0;2.866,7.3764,0;3.866,7.3764,0;-.134,5.0104,0;-.634,5.5104,0;6.366,4.5104,0;5.366,4.5104,0;3.866,10.3764,0;2.866,10.3764,0;-.634,8.5104,0;.366,8.5104,0;5.366,2.5104,0;6.366,2.5104,0;5.866,6.0104,0;3.366,5.8764,0;.866,6.0104,0;7.5981,2.0104,0;7.1651,-.2396,0;6.299,-.2396,0;3.799,11.6264,0;2.933,11.6264,0;-.567,9.7604,0;.299,9.7604,0;7.116,4.2114,0;1.299,4.2604,0;4.616,5.0774,0;2.116,6.8094,0;5.433,1.2604,0;
Duplicates	CHEMBL5185257_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185257_s0_p0.sdf