CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183201_s0_p7 (98062)

Formula C₂₈H₃₉N₈O₆

MW 583.67

InChIKey DBPAXNBOIPGEID-NIYJWIGUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -4.55

logP 1.0381

PSA 271.22

MR 155.712

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.00526

PM7_Total_Energy_ev -7221.97549

PM7_Electronic_Energy_ev -81085.28772

PM7_Dipole_Debye 23.66445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.069

PM7_LUMO_Energy_ev -3.455

PM7_COSMO_Area_square_ang 511.07

PM7_COSMO_Volue_cubic_ang 715.94

PM7_Electron_Affinity_ev 3.455

PM7_Ionization_Energy_ev 11.069

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -7.262

PM7_Electronigativity_ev 7.262

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 6.926273180982401

OPENEYE_Name (2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(=O)N)Cc2ccccc2)NC(=O)C(CCC[NH+]=C(N)N)[NH3+]

Canonical_SMILES NC(=[NH]CCC[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)[NH3+])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)/p+1/fC28H39N8O6/h29,33-36H,30-32H2/q+1

InChI_3D 1S/C28H39N8O6/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/h1-6,8-11,19-22,33H,7,12-16,29,31-32H2,(H2,30,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)/p+1/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:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s33;/rC:;3.7373,8.4835,0;-.8675,.4975,0;.8675,.4975,0;4.2398,7.6189,0;2.7372,8.4864,0;-.8675,1.5027,0;.8675,1.5027,0;3.7372,6.7484,0;2.2346,7.6159,0;0,2.0104,0;2.7321,6.7425,0;2.7321,1.2783,0;0,5.0104,0;-1.5,4.8764,0;1.2321,4.1444,0;3.7321,3.2783,0;-3.366,9.3764,0;0,3.0104,0;2.2321,5.8764,0;2.7321,2.2783,0;-2.5,6.8764,0;-2.5,5.8764,0;-2.5,7.8764,0;0,4.0104,0;-2.5,4.8764,0;1.7321,5.0104,0;2.7321,3.2783,0;-2.5,8.8764,0;3.5981,.7783,0;-3.366,10.3764,0;-4.2321,8.8764,0;-2.5,3.8764,0;-1,4.0104,0;.866,5.5104,0;1.7321,3.2783,0;1.866,.7783,0;-.866,5.5104,0;-1,5.7425,0;.2321,4.1444,0;4.2321,4.1444,0;4.2321,2.4123,0;0,-.5,0;3.9873,8.9165,0;-1.3001,.2469,0;1.3001,.2469,0;4.7398,7.6196,0;2.4879,8.9198,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9885,6.3161,0;1.7346,7.6174,0;-.5,3.0104,0;.5,3.0104,0;2.6651,5.6264,0;1.799,6.1264,0;2.2321,2.2783,0;3.2321,2.2783,0;-2,6.8764,0;-3,6.8764,0;-3,5.8764,0;-2,5.8764,0;-2,7.8764,0;-3,7.8764,0;.5,4.0104,0;-3,4.8764,0;2.1651,4.7604,0;2.7321,3.7783,0;4.0311,1.0283,0;3.5981,.2783,0;-2.933,10.6264,0;-3.799,10.6264,0;-4.6651,9.1264,0;-4.2321,8.3764,0;-3,3.8764,0;-2,3.8764,0;-1.25,3.5774,0;.866,6.0104,0;1.4821,2.8453,0;-2.067,9.1264,0;-2.5,3.3764,0;

Duplicates ChEBI183201_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p7.sdf

Formula	C₂₈H₃₉N₈O₆
MW	583.67
InChIKey	DBPAXNBOIPGEID-NIYJWIGUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-4.55
logP	1.0381
PSA	271.22
MR	155.712
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.00526
PM7_Total_Energy_ev	-7221.97549
PM7_Electronic_Energy_ev	-81085.28772
PM7_Dipole_Debye	23.66445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.069
PM7_LUMO_Energy_ev	-3.455
PM7_COSMO_Area_square_ang	511.07
PM7_COSMO_Volue_cubic_ang	715.94
PM7_Electron_Affinity_ev	3.455
PM7_Ionization_Energy_ev	11.069
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-7.262
PM7_Electronigativity_ev	7.262
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	6.926273180982401
OPENEYE_Name	(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(=O)N)Cc2ccccc2)NC(=O)C(CCC[NH+]=C(N)N)[NH3+]
Canonical_SMILES	NC(=[NH]CCC[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)[NH3+])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)/p+1/fC28H39N8O6/h29,33-36H,30-32H2/q+1
InChI_3D	1S/C28H39N8O6/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/h1-6,8-11,19-22,33H,7,12-16,29,31-32H2,(H2,30,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)/p+1/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:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s33;/rC:;3.7373,8.4835,0;-.8675,.4975,0;.8675,.4975,0;4.2398,7.6189,0;2.7372,8.4864,0;-.8675,1.5027,0;.8675,1.5027,0;3.7372,6.7484,0;2.2346,7.6159,0;0,2.0104,0;2.7321,6.7425,0;2.7321,1.2783,0;0,5.0104,0;-1.5,4.8764,0;1.2321,4.1444,0;3.7321,3.2783,0;-3.366,9.3764,0;0,3.0104,0;2.2321,5.8764,0;2.7321,2.2783,0;-2.5,6.8764,0;-2.5,5.8764,0;-2.5,7.8764,0;0,4.0104,0;-2.5,4.8764,0;1.7321,5.0104,0;2.7321,3.2783,0;-2.5,8.8764,0;3.5981,.7783,0;-3.366,10.3764,0;-4.2321,8.8764,0;-2.5,3.8764,0;-1,4.0104,0;.866,5.5104,0;1.7321,3.2783,0;1.866,.7783,0;-.866,5.5104,0;-1,5.7425,0;.2321,4.1444,0;4.2321,4.1444,0;4.2321,2.4123,0;0,-.5,0;3.9873,8.9165,0;-1.3001,.2469,0;1.3001,.2469,0;4.7398,7.6196,0;2.4879,8.9198,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9885,6.3161,0;1.7346,7.6174,0;-.5,3.0104,0;.5,3.0104,0;2.6651,5.6264,0;1.799,6.1264,0;2.2321,2.2783,0;3.2321,2.2783,0;-2,6.8764,0;-3,6.8764,0;-3,5.8764,0;-2,5.8764,0;-2,7.8764,0;-3,7.8764,0;.5,4.0104,0;-3,4.8764,0;2.1651,4.7604,0;2.7321,3.7783,0;4.0311,1.0283,0;3.5981,.2783,0;-2.933,10.6264,0;-3.799,10.6264,0;-4.6651,9.1264,0;-4.2321,8.3764,0;-3,3.8764,0;-2,3.8764,0;-1.25,3.5774,0;.866,6.0104,0;1.4821,2.8453,0;-2.067,9.1264,0;-2.5,3.3764,0;
Duplicates	ChEBI183201_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183201_s0_p7.sdf