CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183201_s0_p0 (98061)

Formula C₂₈H₃₈N₈O₆

MW 582.66

InChIKey DBPAXNBOIPGEID-OIRHCQMENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -5.26

logP 2.241

PSA 258.11

MR 153.492

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.91665

PM7_Total_Energy_ev -7215.00721

PM7_Electronic_Energy_ev -76925.54291

PM7_Dipole_Debye 7.27215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 550.35

PM7_COSMO_Volue_cubic_ang 713.84

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.959

PM7_Global_Hardness_ev 4.4795

PM7_Global_Softness_ev 0.22323920080366114

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.119875

PM7_Electrophilicity_ev 2.182125488335752

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

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

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

InChI 1/C28H38N8O6/c29-19(12-7-13-33-28(31)32)24(38)34-20(14-17-8-3-1-4-9-17)25(39)35-21(15-18-10-5-2-6-11-18)26(40)36-22(27(41)42)16-23(30)37/h1-6,8-11,19-22H,7,12-16,29H2,(H2,30,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H4,31,32,33)/f/h34-36,41H,30-32H2

InChI_3D 1S/C28H38N8O6/c29-19(12-7-13-33-28(31)32)24(38)34-20(14-17-8-3-1-4-9-17)25(39)35-21(15-18-10-5-2-6-11-18)26(40)36-22(27(41)42)16-23(30)37/h1-6,8-11,19-22H,7,12-16,29H2,(H2,30,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H4,31,32,33)/t19-,20-,21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,22,7,8,9,10,23,24,19,20,21,11,12,26,25,27,28,13,15,14,16,17,18,33,30,31,32,29,34,35,36,37,39,38,40,41,42/E:(3,4)(5,6)(8,9)(10,11)(31,32)(41,42)/F:1,2,3,4,5,6,22,7,8,9,10,23,24,19,20,21,11,12,26,25,27,28,13,15,14,16,17,18,33,30,31,32,29,34,35,36,37,39,38,40,42,41/E:(3,4)(5,6)(8,9)(10,11)(31,32)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s12;s13;;s22;s22;s14s19;s15s23;s16s20;s17s21;d18s24;s13;s18;s18;s26;s15s25;s14s27;s16s28;d13;d14;d15;d16;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s42;/rC:;6.2604,3.8764,0;-.8675,.4975,0;.8675,.4975,0;5.7629,4.7439,0;5.7629,3.0089,0;-.8675,1.5027,0;.8675,1.5027,0;4.7577,4.7439,0;4.7577,3.0089,0;0,2.0104,0;4.25,3.8764,0;3.366,9.3764,0;1,4.0104,0;-1.5,4.8764,0;2.5,5.8764,0;4.366,7.3764,0;-7,5.7425,0;0,3.0104,0;2.5,3.8764,0;3.366,8.3764,0;-4.5,4.8764,0;-3.5,4.8764,0;-5.5,4.8764,0;0,4.0104,0;-2.5,4.8764,0;2.5,4.8764,0;3.366,7.3764,0;-6.5,4.8764,0;4.232,9.8764,0;-8,5.7425,0;-6.5,6.6085,0;-2.5,5.8764,0;-1,4.0104,0;1.5,4.8764,0;3.366,6.3764,0;2.5,9.8764,0;1.5,3.1444,0;-1,5.7425,0;1.634,6.3764,0;4.866,6.5104,0;4.866,8.2425,0;0,-.5,0;6.7604,3.8764,0;-1.3001,.2469,0;1.3001,.2469,0;6.0135,5.1766,0;6.0135,2.5763,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.509,5.1777,0;4.509,2.5752,0;-.5,3.0104,0;.5,3.0104,0;2.5,3.3764,0;2,3.8764,0;3.866,8.3764,0;2.866,8.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-3.5,5.3764,0;-3.5,4.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;0,4.5104,0;-2.5,4.3764,0;3,4.8764,0;2.866,7.3764,0;4.6651,9.6264,0;4.232,10.3764,0;-8.25,5.3094,0;-8.25,6.1755,0;-6.75,7.0415,0;-6,6.6085,0;-2.933,6.1264,0;-2.067,6.1264,0;-1.25,3.5774,0;1.25,5.3094,0;3.799,6.1264,0;5.366,8.2425,0;

Duplicates ChEBI183201_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p0.sdf

Formula	C₂₈H₃₈N₈O₆
MW	582.66
InChIKey	DBPAXNBOIPGEID-OIRHCQMENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-5.26
logP	2.241
PSA	258.11
MR	153.492
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.91665
PM7_Total_Energy_ev	-7215.00721
PM7_Electronic_Energy_ev	-76925.54291
PM7_Dipole_Debye	7.27215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	550.35
PM7_COSMO_Volue_cubic_ang	713.84
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.959
PM7_Global_Hardness_ev	4.4795
PM7_Global_Softness_ev	0.22323920080366114
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.119875
PM7_Electrophilicity_ev	2.182125488335752
OPENEYE_Name	(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)Cc2ccccc2)NC(=O)C(CCCN=C(N)N)N
Canonical_SMILES	NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)Cc1ccccc1)Cc1ccccc1)N)N
InChI	1/C28H38N8O6/c29-19(12-7-13-33-28(31)32)24(38)34-20(14-17-8-3-1-4-9-17)25(39)35-21(15-18-10-5-2-6-11-18)26(40)36-22(27(41)42)16-23(30)37/h1-6,8-11,19-22H,7,12-16,29H2,(H2,30,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H4,31,32,33)/f/h34-36,41H,30-32H2
InChI_3D	1S/C28H38N8O6/c29-19(12-7-13-33-28(31)32)24(38)34-20(14-17-8-3-1-4-9-17)25(39)35-21(15-18-10-5-2-6-11-18)26(40)36-22(27(41)42)16-23(30)37/h1-6,8-11,19-22H,7,12-16,29H2,(H2,30,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H4,31,32,33)/t19-,20-,21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,22,7,8,9,10,23,24,19,20,21,11,12,26,25,27,28,13,15,14,16,17,18,33,30,31,32,29,34,35,36,37,39,38,40,41,42/E:(3,4)(5,6)(8,9)(10,11)(31,32)(41,42)/F:1,2,3,4,5,6,22,7,8,9,10,23,24,19,20,21,11,12,26,25,27,28,13,15,14,16,17,18,33,30,31,32,29,34,35,36,37,39,38,40,42,41/E:(3,4)(5,6)(8,9)(10,11)(31,32)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s12;s13;;s22;s22;s14s19;s15s23;s16s20;s17s21;d18s24;s13;s18;s18;s26;s15s25;s14s27;s16s28;d13;d14;d15;d16;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s42;/rC:;6.2604,3.8764,0;-.8675,.4975,0;.8675,.4975,0;5.7629,4.7439,0;5.7629,3.0089,0;-.8675,1.5027,0;.8675,1.5027,0;4.7577,4.7439,0;4.7577,3.0089,0;0,2.0104,0;4.25,3.8764,0;3.366,9.3764,0;1,4.0104,0;-1.5,4.8764,0;2.5,5.8764,0;4.366,7.3764,0;-7,5.7425,0;0,3.0104,0;2.5,3.8764,0;3.366,8.3764,0;-4.5,4.8764,0;-3.5,4.8764,0;-5.5,4.8764,0;0,4.0104,0;-2.5,4.8764,0;2.5,4.8764,0;3.366,7.3764,0;-6.5,4.8764,0;4.232,9.8764,0;-8,5.7425,0;-6.5,6.6085,0;-2.5,5.8764,0;-1,4.0104,0;1.5,4.8764,0;3.366,6.3764,0;2.5,9.8764,0;1.5,3.1444,0;-1,5.7425,0;1.634,6.3764,0;4.866,6.5104,0;4.866,8.2425,0;0,-.5,0;6.7604,3.8764,0;-1.3001,.2469,0;1.3001,.2469,0;6.0135,5.1766,0;6.0135,2.5763,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.509,5.1777,0;4.509,2.5752,0;-.5,3.0104,0;.5,3.0104,0;2.5,3.3764,0;2,3.8764,0;3.866,8.3764,0;2.866,8.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-3.5,5.3764,0;-3.5,4.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;0,4.5104,0;-2.5,4.3764,0;3,4.8764,0;2.866,7.3764,0;4.6651,9.6264,0;4.232,10.3764,0;-8.25,5.3094,0;-8.25,6.1755,0;-6.75,7.0415,0;-6,6.6085,0;-2.933,6.1264,0;-2.067,6.1264,0;-1.25,3.5774,0;1.25,5.3094,0;3.799,6.1264,0;5.366,8.2425,0;
Duplicates	ChEBI183201_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p0.sdf