CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183943_s0_p0 (98688)

Formula C₂₈H₃₈N₆O₅

MW 538.65

InChIKey GEGWAXFXGQVHHJ-FDKIVXITNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.47

logP 3.7549

PSA 189

MR 148.098

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.49175

PM7_Total_Energy_ev -6547.16915

PM7_Electronic_Energy_ev -68108.42308

PM7_Dipole_Debye 4.40828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 523.99

PM7_COSMO_Volue_cubic_ang 676.83

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.5151163245071735

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-benzamido-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoic acid

SMILES c1ccc(cc1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)CC(C)C)Cc2ccccc2

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)C

InChI 1/C28H38N6O5/c1-18(2)16-22(25(36)32-21(27(38)39)14-9-15-31-28(29)30)34-26(37)23(17-19-10-5-3-6-11-19)33-24(35)20-12-7-4-8-13-20/h3-8,10-13,18,21-23H,9,14-17H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)(H,38,39)(H4,29,30,31)/f/h32-34,38H,29-30H2

InChI_3D 1S/C28H38N6O5/c1-18(2)16-22(25(36)32-21(27(38)39)14-9-15-31-28(29)30)34-26(37)23(17-19-10-5-3-6-11-19)33-24(35)20-12-7-4-8-13-20/h3-8,10-13,18,21-23H,9,14-17H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)(H,38,39)(H4,29,30,31)/t21-,22-,23-/m0/s1

AuxInfo 1/1/N:18,19,2,1,5,6,3,4,21,9,10,7,8,22,24,23,20,28,12,11,27,26,25,13,15,14,16,17,30,31,29,34,32,33,35,37,36,38,39/E:(1,2)(5,6)(7,8)(10,11)(12,13)(29,30)(38,39)/F:18,19,2,1,5,6,3,4,21,9,10,7,8,22,24,23,20,28,12,11,27,26,25,13,15,14,16,17,30,31,29,34,32,33,35,37,36,39,38/E:(1,2)(5,6)(7,8)(10,11)(12,13)(29,30)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;;;;s12;;s21;;s21;s14s20;s15s23;s16s22;s18s19s23;d17s24;s17;s17;s13s25;s14s26;s15s27;d13;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s31;s31;s32;s33;s34;s39;/rC:;-.134,8.2708,0;-.8675,.4975,0;.8675,.4975,0;.7335,7.7733,0;-1.0015,7.7733,0;-.8675,1.5027,0;.8675,1.5027,0;.7335,6.7681,0;-1.0015,6.7681,0;0,2.0104,0;-.134,6.2604,0;0,3.0104,0;1.866,4.5104,0;4.366,5.3764,0;6.866,4.5104,0;6.7321,.0104,0;2.366,7.3764,0;3.366,8.3764,0;-.134,4.5104,0;5.866,2.5104,0;5.866,3.5104,0;3.366,6.3764,0;5.866,1.5104,0;.866,4.5104,0;3.366,5.3764,0;5.866,4.5104,0;3.366,7.3764,0;5.866,.5104,0;6.7321,-.9896,0;7.5981,.5104,0;.866,3.5104,0;2.366,5.3764,0;4.866,4.5104,0;-.866,3.5104,0;2.366,3.6444,0;4.866,6.2425,0;7.366,3.6444,0;7.366,5.3764,0;0,-.5,0;-.134,8.7708,0;-1.3001,.2469,0;1.3001,.2469,0;1.1662,8.0239,0;-1.4341,8.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1673,6.5194,0;-1.4352,6.5194,0;2.366,6.8764,0;2.366,7.8764,0;1.866,7.3764,0;2.866,8.3764,0;3.866,8.3764,0;3.366,8.8764,0;-.134,4.0104,0;-.634,4.5104,0;5.366,2.5104,0;6.366,2.5104,0;6.366,3.5104,0;5.366,3.5104,0;2.866,6.3764,0;3.866,6.3764,0;5.366,1.5104,0;6.366,1.5104,0;.866,5.0104,0;3.366,4.8764,0;5.866,5.0104,0;3.866,7.3764,0;6.299,-1.2396,0;7.1651,-1.2396,0;8.0311,.2604,0;7.5981,1.0104,0;1.299,3.2604,0;2.116,5.8094,0;4.616,4.0774,0;7.116,5.8094,0;

Duplicates ChEBI183943_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p0.sdf

Formula	C₂₈H₃₈N₆O₅
MW	538.65
InChIKey	GEGWAXFXGQVHHJ-FDKIVXITNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.47
logP	3.7549
PSA	189
MR	148.098
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.49175
PM7_Total_Energy_ev	-6547.16915
PM7_Electronic_Energy_ev	-68108.42308
PM7_Dipole_Debye	4.40828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	523.99
PM7_COSMO_Volue_cubic_ang	676.83
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.5151163245071735
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-benzamido-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoic acid
SMILES	c1ccc(cc1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)CC(C)C)Cc2ccccc2
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)C
InChI	1/C28H38N6O5/c1-18(2)16-22(25(36)32-21(27(38)39)14-9-15-31-28(29)30)34-26(37)23(17-19-10-5-3-6-11-19)33-24(35)20-12-7-4-8-13-20/h3-8,10-13,18,21-23H,9,14-17H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)(H,38,39)(H4,29,30,31)/f/h32-34,38H,29-30H2
InChI_3D	1S/C28H38N6O5/c1-18(2)16-22(25(36)32-21(27(38)39)14-9-15-31-28(29)30)34-26(37)23(17-19-10-5-3-6-11-19)33-24(35)20-12-7-4-8-13-20/h3-8,10-13,18,21-23H,9,14-17H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)(H,38,39)(H4,29,30,31)/t21-,22-,23-/m0/s1
AuxInfo	1/1/N:18,19,2,1,5,6,3,4,21,9,10,7,8,22,24,23,20,28,12,11,27,26,25,13,15,14,16,17,30,31,29,34,32,33,35,37,36,38,39/E:(1,2)(5,6)(7,8)(10,11)(12,13)(29,30)(38,39)/F:18,19,2,1,5,6,3,4,21,9,10,7,8,22,24,23,20,28,12,11,27,26,25,13,15,14,16,17,30,31,29,34,32,33,35,37,36,39,38/E:(1,2)(5,6)(7,8)(10,11)(12,13)(29,30)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;;;;;;s12;;s21;;s21;s14s20;s15s23;s16s22;s18s19s23;d17s24;s17;s17;s13s25;s14s26;s15s27;d13;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s31;s31;s32;s33;s34;s39;/rC:;-.134,8.2708,0;-.8675,.4975,0;.8675,.4975,0;.7335,7.7733,0;-1.0015,7.7733,0;-.8675,1.5027,0;.8675,1.5027,0;.7335,6.7681,0;-1.0015,6.7681,0;0,2.0104,0;-.134,6.2604,0;0,3.0104,0;1.866,4.5104,0;4.366,5.3764,0;6.866,4.5104,0;6.7321,.0104,0;2.366,7.3764,0;3.366,8.3764,0;-.134,4.5104,0;5.866,2.5104,0;5.866,3.5104,0;3.366,6.3764,0;5.866,1.5104,0;.866,4.5104,0;3.366,5.3764,0;5.866,4.5104,0;3.366,7.3764,0;5.866,.5104,0;6.7321,-.9896,0;7.5981,.5104,0;.866,3.5104,0;2.366,5.3764,0;4.866,4.5104,0;-.866,3.5104,0;2.366,3.6444,0;4.866,6.2425,0;7.366,3.6444,0;7.366,5.3764,0;0,-.5,0;-.134,8.7708,0;-1.3001,.2469,0;1.3001,.2469,0;1.1662,8.0239,0;-1.4341,8.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1673,6.5194,0;-1.4352,6.5194,0;2.366,6.8764,0;2.366,7.8764,0;1.866,7.3764,0;2.866,8.3764,0;3.866,8.3764,0;3.366,8.8764,0;-.134,4.0104,0;-.634,4.5104,0;5.366,2.5104,0;6.366,2.5104,0;6.366,3.5104,0;5.366,3.5104,0;2.866,6.3764,0;3.866,6.3764,0;5.366,1.5104,0;6.366,1.5104,0;.866,5.0104,0;3.366,4.8764,0;5.866,5.0104,0;3.866,7.3764,0;6.299,-1.2396,0;7.1651,-1.2396,0;8.0311,.2604,0;7.5981,1.0104,0;1.299,3.2604,0;2.116,5.8094,0;4.616,4.0774,0;7.116,5.8094,0;
Duplicates	ChEBI183943_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p0.sdf