CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183175_s0_p7 (98028)

Formula C₃₁H₃₃N₄O₉

MW 605.62

InChIKey VKPHBHGUUUPGAI-CWVIXSRUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 22

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -4.67

logP 0.9226

PSA 230

MR 158.626

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.75791

PM7_Total_Energy_ev -7658.62129

PM7_Electronic_Energy_ev -81384.47968

PM7_Dipole_Debye 28.56234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.354

PM7_LUMO_Energy_ev 1.458

PM7_COSMO_Area_square_ang 524.74

PM7_COSMO_Volue_cubic_ang 710.72

PM7_Electron_Affinity_ev -1.458

PM7_Ionization_Energy_ev 5.354

PM7_Energy_Gap_ev 6.812

PM7_Global_Hardness_ev 3.406

PM7_Global_Softness_ev 0.29359953024075164

PM7_Chemical_Potential_ev -1.948

PM7_Electronigativity_ev 1.948

PM7_Back_Donation_Energy_ev -0.8515

PM7_Electrophilicity_ev 0.5570616559013506

OPENEYE_Name (3~{S})-3-azaniumyl-4-[[(1~{S})-1-benzyl-2-[[(1~{S})-2-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)[O-])Cc2ccc(cc2)O)Cc3ccc(cc3)O)NC(=O)C(CC(=O)[O-])[NH3+]

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccccc1

InChI 1/C31H34N4O9/c32-23(17-27(38)39)28(40)33-24(14-18-4-2-1-3-5-18)29(41)34-25(15-19-6-10-21(36)11-7-19)30(42)35-26(31(43)44)16-20-8-12-22(37)13-9-20/h1-13,23-26,36-37H,14-17,32H2,(H,33,40)(H,34,41)(H,35,42)(H,38,39)(H,43,44)/p-1/fC31H33N4O9/h32-35H/q-1

InChI_3D 1S/C31H34N4O9/c32-23(17-27(38)39)28(40)33-24(14-18-4-2-1-3-5-18)29(41)34-25(15-19-6-10-21(36)11-7-19)30(42)35-26(31(43)44)16-20-8-12-22(37)13-9-20/h1-13,23-26,36-37H,14-17,32H2,(H,33,40)(H,34,41)(H,35,42)(H,38,39)(H,43,44)/p+1/t23-,24-,25-,26-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,24,25,26,27,14,15,16,17,18,29,28,30,31,22,20,19,21,23,32,33,34,35,41,42,39,43,37,36,38,40,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(38,39)(43,44)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;s14;s15;s16;s22;s19s24;s20s27;s21s25;s23s26;s29;s20s28;s19s30;s21s31;d19;d20;d21;d22;d23;s17;s18;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s41;s42;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6325,7.3739,0;-3.3675,7.3739,0;-6.8287,4.3739,0;-5.9612,5.8765,0;-1.6325,8.3791,0;-3.3675,8.3791,0;-7.6992,4.8765,0;-6.8317,6.3791,0;0,2.0104,0;-2.5,6.8764,0;-5.9641,4.8764,0;-2.5,8.8868,0;-7.7052,5.8816,0;-1,4.0104,0;1.5,4.8764,0;-2.5,3.8764,0;2.5,6.8764,0;-4.7321,3.0104,0;0,3.0104,0;-2.5,5.8764,0;-5.0981,4.3764,0;2.5,5.8764,0;0,4.0104,0;2.5,4.8764,0;-2.5,4.8764,0;-4.2321,3.8764,0;2.5,3.8764,0;1,4.0104,0;-1.5,4.8764,0;-3.366,3.3764,0;-1.5,3.1444,0;1,5.7425,0;-1.634,3.3764,0;1.634,7.3764,0;-5.7321,3.0104,0;-2.5,9.8868,0;-8.5712,6.3816,0;3.366,7.3764,0;-4.2321,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1999,7.1233,0;-3.8002,7.1233,0;-6.828,3.8739,0;-5.5278,6.1258,0;-1.1988,8.6278,0;-3.8013,8.6278,0;-8.1315,4.6252,0;-6.8303,6.879,0;.5,3.0104,0;-.5,3.0104,0;-3,5.8764,0;-2,5.8764,0;-4.8481,4.8094,0;-5.3481,3.9434,0;2,5.8764,0;3,5.8764,0;0,4.5104,0;3,4.8764,0;-3,4.8764,0;-3.9821,4.3094,0;2,3.8764,0;3,3.8764,0;1.25,3.5774,0;-1.25,5.3094,0;-3.366,2.8764,0;-2.067,10.1368,0;-9.0042,6.1316,0;2.5,3.3764,0;

Duplicates ChEBI183175_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p7.sdf

Formula	C₃₁H₃₃N₄O₉
MW	605.62
InChIKey	VKPHBHGUUUPGAI-CWVIXSRUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	22
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-4.67
logP	0.9226
PSA	230
MR	158.626
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.75791
PM7_Total_Energy_ev	-7658.62129
PM7_Electronic_Energy_ev	-81384.47968
PM7_Dipole_Debye	28.56234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.354
PM7_LUMO_Energy_ev	1.458
PM7_COSMO_Area_square_ang	524.74
PM7_COSMO_Volue_cubic_ang	710.72
PM7_Electron_Affinity_ev	-1.458
PM7_Ionization_Energy_ev	5.354
PM7_Energy_Gap_ev	6.812
PM7_Global_Hardness_ev	3.406
PM7_Global_Softness_ev	0.29359953024075164
PM7_Chemical_Potential_ev	-1.948
PM7_Electronigativity_ev	1.948
PM7_Back_Donation_Energy_ev	-0.8515
PM7_Electrophilicity_ev	0.5570616559013506
OPENEYE_Name	(3~{S})-3-azaniumyl-4-[[(1~{S})-1-benzyl-2-[[(1~{S})-2-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)[O-])Cc2ccc(cc2)O)Cc3ccc(cc3)O)NC(=O)C(CC(=O)[O-])[NH3+]
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])Cc1ccccc1
InChI	1/C31H34N4O9/c32-23(17-27(38)39)28(40)33-24(14-18-4-2-1-3-5-18)29(41)34-25(15-19-6-10-21(36)11-7-19)30(42)35-26(31(43)44)16-20-8-12-22(37)13-9-20/h1-13,23-26,36-37H,14-17,32H2,(H,33,40)(H,34,41)(H,35,42)(H,38,39)(H,43,44)/p-1/fC31H33N4O9/h32-35H/q-1
InChI_3D	1S/C31H34N4O9/c32-23(17-27(38)39)28(40)33-24(14-18-4-2-1-3-5-18)29(41)34-25(15-19-6-10-21(36)11-7-19)30(42)35-26(31(43)44)16-20-8-12-22(37)13-9-20/h1-13,23-26,36-37H,14-17,32H2,(H,33,40)(H,34,41)(H,35,42)(H,38,39)(H,43,44)/p+1/t23-,24-,25-,26-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,24,25,26,27,14,15,16,17,18,29,28,30,31,22,20,19,21,23,32,33,34,35,41,42,39,43,37,36,38,40,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(38,39)(43,44)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;s14;s15;s16;s22;s19s24;s20s27;s21s25;s23s26;s29;s20s28;s19s30;s21s31;d19;d20;d21;d22;d23;s17;s18;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s41;s42;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6325,7.3739,0;-3.3675,7.3739,0;-6.8287,4.3739,0;-5.9612,5.8765,0;-1.6325,8.3791,0;-3.3675,8.3791,0;-7.6992,4.8765,0;-6.8317,6.3791,0;0,2.0104,0;-2.5,6.8764,0;-5.9641,4.8764,0;-2.5,8.8868,0;-7.7052,5.8816,0;-1,4.0104,0;1.5,4.8764,0;-2.5,3.8764,0;2.5,6.8764,0;-4.7321,3.0104,0;0,3.0104,0;-2.5,5.8764,0;-5.0981,4.3764,0;2.5,5.8764,0;0,4.0104,0;2.5,4.8764,0;-2.5,4.8764,0;-4.2321,3.8764,0;2.5,3.8764,0;1,4.0104,0;-1.5,4.8764,0;-3.366,3.3764,0;-1.5,3.1444,0;1,5.7425,0;-1.634,3.3764,0;1.634,7.3764,0;-5.7321,3.0104,0;-2.5,9.8868,0;-8.5712,6.3816,0;3.366,7.3764,0;-4.2321,2.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.1999,7.1233,0;-3.8002,7.1233,0;-6.828,3.8739,0;-5.5278,6.1258,0;-1.1988,8.6278,0;-3.8013,8.6278,0;-8.1315,4.6252,0;-6.8303,6.879,0;.5,3.0104,0;-.5,3.0104,0;-3,5.8764,0;-2,5.8764,0;-4.8481,4.8094,0;-5.3481,3.9434,0;2,5.8764,0;3,5.8764,0;0,4.5104,0;3,4.8764,0;-3,4.8764,0;-3.9821,4.3094,0;2,3.8764,0;3,3.8764,0;1.25,3.5774,0;-1.25,5.3094,0;-3.366,2.8764,0;-2.067,10.1368,0;-9.0042,6.1316,0;2.5,3.3764,0;
Duplicates	ChEBI183175_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p7.sdf