CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183943_s0_p7 (98689)

Formula C₂₈H₃₈N₆O₅

MW 538.65

InChIKey GEGWAXFXGQVHHJ-PYUKSEAJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 79

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 1.18

logP 3.9691

PSA 200.49

MR 149.061

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.61836

PM7_Total_Energy_ev -6545.84745

PM7_Electronic_Energy_ev -69448.85872

PM7_Dipole_Debye 16.67275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.032

PM7_LUMO_Energy_ev -1.532

PM7_COSMO_Area_square_ang 501.23

PM7_COSMO_Volue_cubic_ang 680.09

PM7_Electron_Affinity_ev 1.532

PM7_Ionization_Energy_ev 8.032

PM7_Energy_Gap_ev 6.5

PM7_Global_Hardness_ev 3.25

PM7_Global_Softness_ev 0.3076923076923077

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -0.8125

PM7_Electrophilicity_ev 3.5180806153846156

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

SMILES c1ccc(cc1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC[NH+]=C(N)N)CC(C)C)Cc2ccccc2

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)O)CCC[NH]=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/h31-34H,29-30H2

InChI_3D 1S/C28H39N6O5/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/h3-8,10-13,18,21-23,31H,9,14-17,29-30H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)(H,38,39)/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:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-3.366,6.3764,0;-5.2321,7.8764,0;-5.0981,12.3764,0;-4.366,3.3764,0;-3.366,2.3764,0;.134,4.5104,0;-4.2321,9.8764,0;-4.2321,8.8764,0;-3.366,4.3764,0;-4.2321,10.8764,0;-.866,4.5104,0;-3.366,5.3764,0;-4.2321,7.8764,0;-3.366,3.3764,0;-4.2321,11.8764,0;-5.0981,13.3764,0;-5.9641,11.8764,0;-.866,3.5104,0;-2.366,5.3764,0;-4.2321,6.8764,0;.866,3.5104,0;-2.366,3.6444,0;-2.5,6.8764,0;-5.7321,8.7425,0;-5.7321,7.0104,0;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;-4.366,3.8764,0;-4.366,2.8764,0;-4.866,3.3764,0;-3.866,2.3764,0;-2.866,2.3764,0;-3.366,1.8764,0;.634,4.5104,0;.134,4.0104,0;-3.7321,9.8764,0;-4.7321,9.8764,0;-3.7321,8.8764,0;-4.7321,8.8764,0;-2.866,4.3764,0;-3.866,4.3764,0;-3.7321,10.8764,0;-4.7321,10.8764,0;-.866,5.0104,0;-3.866,5.3764,0;-3.7321,7.8764,0;-2.866,3.3764,0;-4.6651,13.6264,0;-5.5311,13.6264,0;-6.3971,12.1264,0;-5.9641,11.3764,0;-1.299,3.2604,0;-2.116,5.8094,0;-4.6651,6.6264,0;-3.799,12.1264,0;

Duplicates ChEBI183943_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p7.sdf

Formula	C₂₈H₃₈N₆O₅
MW	538.65
InChIKey	GEGWAXFXGQVHHJ-PYUKSEAJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	79
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	1.18
logP	3.9691
PSA	200.49
MR	149.061
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.61836
PM7_Total_Energy_ev	-6545.84745
PM7_Electronic_Energy_ev	-69448.85872
PM7_Dipole_Debye	16.67275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.032
PM7_LUMO_Energy_ev	-1.532
PM7_COSMO_Area_square_ang	501.23
PM7_COSMO_Volue_cubic_ang	680.09
PM7_Electron_Affinity_ev	1.532
PM7_Ionization_Energy_ev	8.032
PM7_Energy_Gap_ev	6.5
PM7_Global_Hardness_ev	3.25
PM7_Global_Softness_ev	0.3076923076923077
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-0.8125
PM7_Electrophilicity_ev	3.5180806153846156
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-benzamido-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-(diaminomethyleneammonio)pentanoate
SMILES	c1ccc(cc1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC[NH+]=C(N)N)CC(C)C)Cc2ccccc2
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)CCC[NH]=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/h31-34H,29-30H2
InChI_3D	1S/C28H39N6O5/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/h3-8,10-13,18,21-23,31H,9,14-17,29-30H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)(H,38,39)/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:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-3.366,6.3764,0;-5.2321,7.8764,0;-5.0981,12.3764,0;-4.366,3.3764,0;-3.366,2.3764,0;.134,4.5104,0;-4.2321,9.8764,0;-4.2321,8.8764,0;-3.366,4.3764,0;-4.2321,10.8764,0;-.866,4.5104,0;-3.366,5.3764,0;-4.2321,7.8764,0;-3.366,3.3764,0;-4.2321,11.8764,0;-5.0981,13.3764,0;-5.9641,11.8764,0;-.866,3.5104,0;-2.366,5.3764,0;-4.2321,6.8764,0;.866,3.5104,0;-2.366,3.6444,0;-2.5,6.8764,0;-5.7321,8.7425,0;-5.7321,7.0104,0;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;-4.366,3.8764,0;-4.366,2.8764,0;-4.866,3.3764,0;-3.866,2.3764,0;-2.866,2.3764,0;-3.366,1.8764,0;.634,4.5104,0;.134,4.0104,0;-3.7321,9.8764,0;-4.7321,9.8764,0;-3.7321,8.8764,0;-4.7321,8.8764,0;-2.866,4.3764,0;-3.866,4.3764,0;-3.7321,10.8764,0;-4.7321,10.8764,0;-.866,5.0104,0;-3.866,5.3764,0;-3.7321,7.8764,0;-2.866,3.3764,0;-4.6651,13.6264,0;-5.5311,13.6264,0;-6.3971,12.1264,0;-5.9641,11.3764,0;-1.299,3.2604,0;-2.116,5.8094,0;-4.6651,6.6264,0;-3.799,12.1264,0;
Duplicates	ChEBI183943_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183943_s0_p7.sdf