CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193107_s0_p0 (2535569)

Formula C₂₂H₃₆N₈O₄

MW 476.58

InChIKey VPCFZXCYIJWSQO-OEEQBQDKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.97

logP 1.9567

PSA 218.31

MR 127.233

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.84258

PM7_Total_Energy_ev -5860.40661

PM7_Electronic_Energy_ev -58241.00911

PM7_Dipole_Debye 5.66584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 451.88

PM7_COSMO_Volue_cubic_ang 607.33

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.232

PM7_Electronigativity_ev 4.232

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.1185029571800333

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-1-carbamoyl-4-guanidino-butyl]-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanamide

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

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)CNC(=O)Cc1ccccc1

InChI 1/C22H36N8O4/c23-11-5-4-9-17(21(34)30-16(20(24)33)10-6-12-27-22(25)26)29-19(32)14-28-18(31)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H2,24,33)(H,28,31)(H,29,32)(H,30,34)(H4,25,26,27)/f/h25,27-30H,24,26H2

InChI_3D 1S/C22H36N8O4/c23-11-5-4-9-17(21(34)30-16(20(24)33)10-6-12-27-22(25)26)29-19(32)14-28-18(31)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H2,24,33)(H,28,31)(H,29,32)(H,30,34)(H4,25,26,27)/t16-,17-/m0/s1

AuxInfo 1/1/N:1,2,3,14,15,16,4,5,17,18,19,20,12,13,6,21,22,7,8,9,10,11,26,24,23,25,30,27,28,29,31,32,33,34/E:(2,3)(7,8)(25,26)/F:m/E:(2,3)(7,8)/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;s8;;s14;;s14;s16;s15;s16;s9s18;s10s17;w11;s9;s11;s19;s7s13;s8s22;s10s21;s11s20;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,6.5104,0;.134,10.5104,0;-1.7321,9.0104,0;0,15.0104,0;0,3.0104,0;-.866,5.5104,0;-3.7321,8.0104,0;-4.7321,8.0104,0;-.866,12.5104,0;-2.7321,8.0104,0;-.866,11.5104,0;-5.7321,8.0104,0;-.866,13.5104,0;-.866,10.5104,0;-1.7321,8.0104,0;.866,14.5104,0;.634,9.6444,0;0,16.0104,0;-6.7321,8.0104,0;-.866,4.5104,0;-1.7321,7.0104,0;-.866,9.5104,0;-.866,14.5104,0;.866,4.5104,0;0,7.0104,0;.634,11.3764,0;-2.5981,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-3.7321,7.5104,0;-3.7321,8.5104,0;-4.732,8.5104,0;-4.7321,7.5104,0;-.366,12.5104,0;-1.366,12.5104,0;-2.7321,7.5104,0;-2.7321,8.5104,0;-1.366,11.5104,0;-.366,11.5104,0;-5.7321,8.5104,0;-5.7321,7.5104,0;-.366,13.5104,0;-1.366,13.5104,0;-1.366,10.5104,0;-1.2321,8.0104,0;.866,14.0104,0;.384,9.2114,0;1.134,9.6444,0;.433,16.2604,0;-.433,16.2604,0;-6.9821,8.4434,0;-6.9821,7.5774,0;-1.299,4.2604,0;-2.1651,6.7604,0;-.433,9.2604,0;-1.299,14.7604,0;

Duplicates CHEMBL5193107_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p0.sdf

Formula	C₂₂H₃₆N₈O₄
MW	476.58
InChIKey	VPCFZXCYIJWSQO-OEEQBQDKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.97
logP	1.9567
PSA	218.31
MR	127.233
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.84258
PM7_Total_Energy_ev	-5860.40661
PM7_Electronic_Energy_ev	-58241.00911
PM7_Dipole_Debye	5.66584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	451.88
PM7_COSMO_Volue_cubic_ang	607.33
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.232
PM7_Electronigativity_ev	4.232
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.1185029571800333
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-1-carbamoyl-4-guanidino-butyl]-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)CNC(=O)Cc1ccccc1
InChI	1/C22H36N8O4/c23-11-5-4-9-17(21(34)30-16(20(24)33)10-6-12-27-22(25)26)29-19(32)14-28-18(31)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H2,24,33)(H,28,31)(H,29,32)(H,30,34)(H4,25,26,27)/f/h25,27-30H,24,26H2
InChI_3D	1S/C22H36N8O4/c23-11-5-4-9-17(21(34)30-16(20(24)33)10-6-12-27-22(25)26)29-19(32)14-28-18(31)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H2,24,33)(H,28,31)(H,29,32)(H,30,34)(H4,25,26,27)/t16-,17-/m0/s1
AuxInfo	1/1/N:1,2,3,14,15,16,4,5,17,18,19,20,12,13,6,21,22,7,8,9,10,11,26,24,23,25,30,27,28,29,31,32,33,34/E:(2,3)(7,8)(25,26)/F:m/E:(2,3)(7,8)/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;s8;;s14;;s14;s16;s15;s16;s9s18;s10s17;w11;s9;s11;s19;s7s13;s8s22;s10s21;s11s20;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,6.5104,0;.134,10.5104,0;-1.7321,9.0104,0;0,15.0104,0;0,3.0104,0;-.866,5.5104,0;-3.7321,8.0104,0;-4.7321,8.0104,0;-.866,12.5104,0;-2.7321,8.0104,0;-.866,11.5104,0;-5.7321,8.0104,0;-.866,13.5104,0;-.866,10.5104,0;-1.7321,8.0104,0;.866,14.5104,0;.634,9.6444,0;0,16.0104,0;-6.7321,8.0104,0;-.866,4.5104,0;-1.7321,7.0104,0;-.866,9.5104,0;-.866,14.5104,0;.866,4.5104,0;0,7.0104,0;.634,11.3764,0;-2.5981,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-3.7321,7.5104,0;-3.7321,8.5104,0;-4.732,8.5104,0;-4.7321,7.5104,0;-.366,12.5104,0;-1.366,12.5104,0;-2.7321,7.5104,0;-2.7321,8.5104,0;-1.366,11.5104,0;-.366,11.5104,0;-5.7321,8.5104,0;-5.7321,7.5104,0;-.366,13.5104,0;-1.366,13.5104,0;-1.366,10.5104,0;-1.2321,8.0104,0;.866,14.0104,0;.384,9.2114,0;1.134,9.6444,0;.433,16.2604,0;-.433,16.2604,0;-6.9821,8.4434,0;-6.9821,7.5774,0;-1.299,4.2604,0;-2.1651,6.7604,0;-.433,9.2604,0;-1.299,14.7604,0;
Duplicates	CHEMBL5193107_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193107_s0_p0.sdf