CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187673_s0_p0 (2529595)

Formula C₂₂H₃₅N₇O₅

MW 477.56

InChIKey IZDXOTUYMLQAGG-RUAXSORHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.72

logP 1.8557

PSA 212.52

MR 126.097

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.56634

PM7_Total_Energy_ev -5955.76115

PM7_Electronic_Energy_ev -58185.85695

PM7_Dipole_Debye 7.40333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 456.59

PM7_COSMO_Volue_cubic_ang 604.42

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -4.188

PM7_Electronigativity_ev 4.188

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 2.109108225108225

OPENEYE_Name (2~{S})-2-[[(2~{S})-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoic acid

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

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

InChI 1/C22H35N7O5/c23-11-5-4-9-16(20(32)29-17(21(33)34)10-6-12-26-22(24)25)28-19(31)14-27-18(30)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,24,25,26)/f/h24,26-29,33H,25H2

InChI_3D 1S/C22H35N7O5/c23-11-5-4-9-16(20(32)29-17(21(33)34)10-6-12-26-22(24)25)28-19(31)14-27-18(30)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,24,25,26)/t16-,17-/m0/s1

AuxInfo 1/1/N:1,2,3,14,15,16,4,5,17,18,19,20,12,13,6,21,22,7,8,9,10,11,25,23,24,29,26,27,28,30,31,32,33,34/E:(2,3)(7,8)(24,25)(33,34)/F:1,2,3,14,15,16,4,5,17,18,19,20,12,13,6,21,22,7,8,9,10,11,25,23,24,29,26,27,28,30,31,32,34,33/E:(2,3)(7,8)/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;s8;;s14;;s14;s16;s15;s16;s9s17;s10s18;w11;s11;s19;s7s13;s8s21;s9s22;s11s20;d7;d8;d9;d10;s10;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;s27;s28;s29;s34;/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;-2.7321,8.0104,0;-4.2321,9.8764,0;-7.7321,7.0104,0;0,3.0104,0;-.866,5.5104,0;-.7321,9.0104,0;-.7321,10.0104,0;-5.2321,7.8764,0;-.7321,8.0104,0;-4.2321,7.8764,0;-.7321,11.0104,0;-6.2321,7.8764,0;-1.7321,8.0104,0;-4.2321,8.8764,0;-7.2321,6.1444,0;-8.7321,7.0104,0;-.7321,12.0104,0;-.866,4.5104,0;-1.7321,7.0104,0;-3.2321,8.8764,0;-7.2321,7.8764,0;.866,4.5104,0;0,7.0104,0;-3.2321,7.1444,0;-3.366,10.3764,0;-5.0981,10.3764,0;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;-.366,5.5104,0;-1.366,5.5104,0;-1.2321,9.0104,0;-.2321,9.0104,0;-.2321,10.0104,0;-1.2321,10.0104,0;-5.2321,7.3764,0;-5.2321,8.3764,0;-.7321,7.5104,0;-.2321,8.0104,0;-3.7321,7.8764,0;-4.2321,7.3764,0;-1.2321,11.0104,0;-.2321,11.0104,0;-6.2321,7.3764,0;-6.2321,8.3764,0;-1.7321,8.5104,0;-4.7321,8.8764,0;-6.7321,6.1444,0;-8.9821,6.5774,0;-8.9821,7.4434,0;-.299,12.2604,0;-1.1651,12.2604,0;-1.299,4.2604,0;-2.1651,6.7604,0;-2.9821,9.3094,0;-7.4821,8.3094,0;-5.0981,10.8764,0;

Duplicates CHEMBL5187673_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p0.sdf

Formula	C₂₂H₃₅N₇O₅
MW	477.56
InChIKey	IZDXOTUYMLQAGG-RUAXSORHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.72
logP	1.8557
PSA	212.52
MR	126.097
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.56634
PM7_Total_Energy_ev	-5955.76115
PM7_Electronic_Energy_ev	-58185.85695
PM7_Dipole_Debye	7.40333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	456.59
PM7_COSMO_Volue_cubic_ang	604.42
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-4.188
PM7_Electronigativity_ev	4.188
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	2.109108225108225
OPENEYE_Name	(2~{S})-2-[[(2~{S})-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoic acid
SMILES	c1ccc(cc1)CC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)CNC(=O)Cc1ccccc1
InChI	1/C22H35N7O5/c23-11-5-4-9-16(20(32)29-17(21(33)34)10-6-12-26-22(24)25)28-19(31)14-27-18(30)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,24,25,26)/f/h24,26-29,33H,25H2
InChI_3D	1S/C22H35N7O5/c23-11-5-4-9-16(20(32)29-17(21(33)34)10-6-12-26-22(24)25)28-19(31)14-27-18(30)13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14,23H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)(H4,24,25,26)/t16-,17-/m0/s1
AuxInfo	1/1/N:1,2,3,14,15,16,4,5,17,18,19,20,12,13,6,21,22,7,8,9,10,11,25,23,24,29,26,27,28,30,31,32,33,34/E:(2,3)(7,8)(24,25)(33,34)/F:1,2,3,14,15,16,4,5,17,18,19,20,12,13,6,21,22,7,8,9,10,11,25,23,24,29,26,27,28,30,31,32,34,33/E:(2,3)(7,8)/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;s8;;s14;;s14;s16;s15;s16;s9s17;s10s18;w11;s11;s19;s7s13;s8s21;s9s22;s11s20;d7;d8;d9;d10;s10;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;s27;s28;s29;s34;/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;-2.7321,8.0104,0;-4.2321,9.8764,0;-7.7321,7.0104,0;0,3.0104,0;-.866,5.5104,0;-.7321,9.0104,0;-.7321,10.0104,0;-5.2321,7.8764,0;-.7321,8.0104,0;-4.2321,7.8764,0;-.7321,11.0104,0;-6.2321,7.8764,0;-1.7321,8.0104,0;-4.2321,8.8764,0;-7.2321,6.1444,0;-8.7321,7.0104,0;-.7321,12.0104,0;-.866,4.5104,0;-1.7321,7.0104,0;-3.2321,8.8764,0;-7.2321,7.8764,0;.866,4.5104,0;0,7.0104,0;-3.2321,7.1444,0;-3.366,10.3764,0;-5.0981,10.3764,0;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;-.366,5.5104,0;-1.366,5.5104,0;-1.2321,9.0104,0;-.2321,9.0104,0;-.2321,10.0104,0;-1.2321,10.0104,0;-5.2321,7.3764,0;-5.2321,8.3764,0;-.7321,7.5104,0;-.2321,8.0104,0;-3.7321,7.8764,0;-4.2321,7.3764,0;-1.2321,11.0104,0;-.2321,11.0104,0;-6.2321,7.3764,0;-6.2321,8.3764,0;-1.7321,8.5104,0;-4.7321,8.8764,0;-6.7321,6.1444,0;-8.9821,6.5774,0;-8.9821,7.4434,0;-.299,12.2604,0;-1.1651,12.2604,0;-1.299,4.2604,0;-2.1651,6.7604,0;-2.9821,9.3094,0;-7.4821,8.3094,0;-5.0981,10.8764,0;
Duplicates	CHEMBL5187673_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187673_s0_p0.sdf