CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107910_p0 (8464)

Formula C₂₂H₃₃N₇O₆

MW 491.55

InChIKey ADWALAFAWLVLGC-JNBIXMBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.33

logP 0.9435

PSA 218.1

MR 126.391

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.30478

PM7_Total_Energy_ev -6224.74918

PM7_Electronic_Energy_ev -60274.34853

PM7_Dipole_Debye 11.38775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.174

PM7_COSMO_Area_square_ang 455.47

PM7_COSMO_Volue_cubic_ang 595.94

PM7_Electron_Affinity_ev 0.174

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 9.12

PM7_Global_Hardness_ev 4.56

PM7_Global_Softness_ev 0.21929824561403508

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -1.14

PM7_Electrophilicity_ev 2.457319736842105

OPENEYE_Name (3~{S})-3-[[2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]acetyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid

SMILES c1ccc(cc1)CCNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C

Canonical_SMILES O=C(N[C@H](C(=O)NCCc1ccccc1)CC(=O)O)CNC(=O)[C@@H](NC(=O)C)CCCN=C(N)N

InChI 1/C22H33N7O6/c1-14(30)28-16(8-5-10-26-22(23)24)20(34)27-13-18(31)29-17(12-19(32)33)21(35)25-11-9-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-13H2,1H3,(H,25,35)(H,27,34)(H,28,30)(H,29,31)(H,32,33)(H4,23,24,26)/f/h25,27-29,32H,23-24H2

InChI_3D 1S/C22H33N7O6/c1-14(30)28-16(8-5-10-26-22(23)24)20(34)27-13-18(31)29-17(12-19(32)33)21(35)25-11-9-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-13H2,1H3,(H,25,35)(H,27,34)(H,28,30)(H,29,31)(H,32,33)(H4,23,24,26)/t16-,17-/m0/s1

AuxInfo 1/1/N:13,1,2,3,17,4,5,18,14,19,20,16,15,7,6,21,22,8,11,9,10,12,24,25,27,23,26,28,29,30,31,34,35,32,33/E:(3,4)(6,7)(23,24)(32,33)/F:13,1,2,3,17,4,5,18,14,19,20,16,15,7,6,21,22,8,11,9,10,12,24,25,27,23,26,28,29,30,31,35,34,32,33/E:(3,4)(6,7)(23,24)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s6;s8;s11;;s17;s17;s14;s9s18;s10s16;d12s19;s12;s12;s9s15;s10s20;s7s21;s8s22;d7;d8;d9;d10;d11;s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s26;s27;s28;s29;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.7321,5.0104,0;2.366,7.3764,0;4.866,6.5104,0;.866,5.5104,0;-1.134,6.5104,0;6,10.0104,0;6.7321,4.0104,0;0,3.0104,0;3.366,7.3764,0;-.134,6.5104,0;6.866,7.5104,0;6.866,6.5104,0;6.866,8.5104,0;0,4.0104,0;5.866,6.5104,0;.866,6.5104,0;6.866,9.5104,0;6,11.0104,0;5.134,9.5104,0;4.366,7.3764,0;0,5.0104,0;5.866,5.5104,0;1.866,6.5104,0;7.5981,5.5104,0;1.866,8.2425,0;4.366,5.6444,0;1.732,5.0104,0;-1.634,5.6444,0;-1.634,7.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2321,4.0104,0;6.2321,4.0104,0;6.7321,3.5104,0;.5,3.0104,0;-.5,3.0104,0;3.366,6.8764,0;3.366,7.8764,0;-.134,6.0104,0;-.134,7.0104,0;7.366,7.5104,0;6.366,7.5104,0;7.366,6.5104,0;6.866,6.0104,0;7.366,8.5104,0;6.366,8.5104,0;.5,4.0104,0;-.5,4.0104,0;5.866,7.0104,0;.866,7.0104,0;6.433,11.2604,0;5.567,11.2604,0;4.701,9.7604,0;5.134,9.0104,0;4.616,7.8094,0;-.433,5.2604,0;5.433,5.2604,0;2.116,6.0774,0;-2.134,7.3764,0;

Duplicates CHEMBL107910_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107910_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107910_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107910_p0.sdf

Formula	C₂₂H₃₃N₇O₆
MW	491.55
InChIKey	ADWALAFAWLVLGC-JNBIXMBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.33
logP	0.9435
PSA	218.1
MR	126.391
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.30478
PM7_Total_Energy_ev	-6224.74918
PM7_Electronic_Energy_ev	-60274.34853
PM7_Dipole_Debye	11.38775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.174
PM7_COSMO_Area_square_ang	455.47
PM7_COSMO_Volue_cubic_ang	595.94
PM7_Electron_Affinity_ev	0.174
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	9.12
PM7_Global_Hardness_ev	4.56
PM7_Global_Softness_ev	0.21929824561403508
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-1.14
PM7_Electrophilicity_ev	2.457319736842105
OPENEYE_Name	(3~{S})-3-[[2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]acetyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid
SMILES	c1ccc(cc1)CCNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C
Canonical_SMILES	O=C(N[C@H](C(=O)NCCc1ccccc1)CC(=O)O)CNC(=O)[C@@H](NC(=O)C)CCCN=C(N)N
InChI	1/C22H33N7O6/c1-14(30)28-16(8-5-10-26-22(23)24)20(34)27-13-18(31)29-17(12-19(32)33)21(35)25-11-9-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-13H2,1H3,(H,25,35)(H,27,34)(H,28,30)(H,29,31)(H,32,33)(H4,23,24,26)/f/h25,27-29,32H,23-24H2
InChI_3D	1S/C22H33N7O6/c1-14(30)28-16(8-5-10-26-22(23)24)20(34)27-13-18(31)29-17(12-19(32)33)21(35)25-11-9-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-13H2,1H3,(H,25,35)(H,27,34)(H,28,30)(H,29,31)(H,32,33)(H4,23,24,26)/t16-,17-/m0/s1
AuxInfo	1/1/N:13,1,2,3,17,4,5,18,14,19,20,16,15,7,6,21,22,8,11,9,10,12,24,25,27,23,26,28,29,30,31,34,35,32,33/E:(3,4)(6,7)(23,24)(32,33)/F:13,1,2,3,17,4,5,18,14,19,20,16,15,7,6,21,22,8,11,9,10,12,24,25,27,23,26,28,29,30,31,35,34,32,33/E:(3,4)(6,7)(23,24)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s6;s8;s11;;s17;s17;s14;s9s18;s10s16;d12s19;s12;s12;s9s15;s10s20;s7s21;s8s22;d7;d8;d9;d10;d11;s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s26;s27;s28;s29;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.7321,5.0104,0;2.366,7.3764,0;4.866,6.5104,0;.866,5.5104,0;-1.134,6.5104,0;6,10.0104,0;6.7321,4.0104,0;0,3.0104,0;3.366,7.3764,0;-.134,6.5104,0;6.866,7.5104,0;6.866,6.5104,0;6.866,8.5104,0;0,4.0104,0;5.866,6.5104,0;.866,6.5104,0;6.866,9.5104,0;6,11.0104,0;5.134,9.5104,0;4.366,7.3764,0;0,5.0104,0;5.866,5.5104,0;1.866,6.5104,0;7.5981,5.5104,0;1.866,8.2425,0;4.366,5.6444,0;1.732,5.0104,0;-1.634,5.6444,0;-1.634,7.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2321,4.0104,0;6.2321,4.0104,0;6.7321,3.5104,0;.5,3.0104,0;-.5,3.0104,0;3.366,6.8764,0;3.366,7.8764,0;-.134,6.0104,0;-.134,7.0104,0;7.366,7.5104,0;6.366,7.5104,0;7.366,6.5104,0;6.866,6.0104,0;7.366,8.5104,0;6.366,8.5104,0;.5,4.0104,0;-.5,4.0104,0;5.866,7.0104,0;.866,7.0104,0;6.433,11.2604,0;5.567,11.2604,0;4.701,9.7604,0;5.134,9.0104,0;4.616,7.8094,0;-.433,5.2604,0;5.433,5.2604,0;2.116,6.0774,0;-2.134,7.3764,0;
Duplicates	CHEMBL107910_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107910_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107910_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107910_p0.sdf