CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189009_p7 (103285)

Formula C₁₉H₂₅N₄O₁₀S

MW 501.49

InChIKey QPUCCRKMCAEIND-QBYQDXENNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -7.51

logP -2.6298

PSA 291.14

MR 119.301

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.05415

PM7_Total_Energy_ev -6548.79088

PM7_Electronic_Energy_ev -58121.18749

PM7_Dipole_Debye 33.52805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.449

PM7_LUMO_Energy_ev 1.168

PM7_COSMO_Area_square_ang 426.87

PM7_COSMO_Volue_cubic_ang 552.84

PM7_Electron_Affinity_ev -1.168

PM7_Ionization_Energy_ev 5.449

PM7_Energy_Gap_ev 6.617

PM7_Global_Hardness_ev 3.3085

PM7_Global_Softness_ev 0.3022517757291824

PM7_Chemical_Potential_ev -2.1405

PM7_Electronigativity_ev 2.1405

PM7_Back_Donation_Energy_ev -0.827125

PM7_Electrophilicity_ev 0.692419563246184

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[5-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-2,3-dihydroxy-phenyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1c(cc(c(c1O)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)[NH3+])CSc1cc(C[C@@H](C(=O)O)[NH3+])cc(c1O)O

InChI 1/C19H26N4O10S/c20-9(18(30)31)1-2-14(25)23-11(17(29)22-6-15(26)27)7-34-13-5-8(3-10(21)19(32)33)4-12(24)16(13)28/h4-5,9-11,24,28H,1-3,6-7,20-21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)(H,32,33)/p-1/fC19H25N4O10S/h20-23H/q-1

InChI_3D 1S/C19H26N4O10S/c20-9(18(30)31)1-2-14(25)23-11(17(29)22-6-15(26)27)7-34-13-5-8(3-10(21)19(32)33)4-12(24)16(13)28/h4-5,9-11,24,28H,1-3,6-7,20-21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)(H,32,33)/p+2/t9-,10-,11-/m0/s1

AuxInfo 1/1/N:15,13,12,1,2,14,16,3,19,18,17,4,6,7,9,5,8,11,10,21,20,22,23,29,24,26,31,30,25,28,33,27,32,34/E:(26,27)(30,31)(32,33)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCN+N+NNOOOOOOOO-O-O-SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;;;s3;s7;s9;s13;;s8s16;s10s12;s11s15;s18;s19;s8s14;s7s17;d7;d8;d9;d10;d11;s4;s5;s9;s10;s11;s6s16;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s29;s30;s20;s21;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;-3.0994,.3603,0;.4019,7.9745,0;-1.7328,-.0038,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,-.505,0;1.2679,7.4745,0;-3.4634,-1.0063,0;1.7679,8.3405,0;-3.4641,4.0104,0;-1.2321,4.8764,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-2.6006,1.227,0;-.4641,7.4745,0;1.7328,-.0038,0;1.735,2.0001,0;-6.0622,4.5104,0;-4.0994,.3588,0;.4019,8.9745,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;1.201,6.3585,0;.3349,6.8585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-2.3475,-.9377,0;1.701,7.2245,0;-3.2128,-1.4389,0;-3.714,-.5736,0;1.3349,8.5905,0;2.201,8.0905,0;-3.4641,3.5104,0;-1.4821,5.3094,0;2.1662,.2456,0;1.7365,2.5001,0;-3.896,-1.2569,0;2.0179,8.7735,0;

Duplicates ChEBI189009_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p7.sdf

Formula	C₁₉H₂₅N₄O₁₀S
MW	501.49
InChIKey	QPUCCRKMCAEIND-QBYQDXENNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-7.51
logP	-2.6298
PSA	291.14
MR	119.301
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.05415
PM7_Total_Energy_ev	-6548.79088
PM7_Electronic_Energy_ev	-58121.18749
PM7_Dipole_Debye	33.52805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.449
PM7_LUMO_Energy_ev	1.168
PM7_COSMO_Area_square_ang	426.87
PM7_COSMO_Volue_cubic_ang	552.84
PM7_Electron_Affinity_ev	-1.168
PM7_Ionization_Energy_ev	5.449
PM7_Energy_Gap_ev	6.617
PM7_Global_Hardness_ev	3.3085
PM7_Global_Softness_ev	0.3022517757291824
PM7_Chemical_Potential_ev	-2.1405
PM7_Electronigativity_ev	2.1405
PM7_Back_Donation_Energy_ev	-0.827125
PM7_Electrophilicity_ev	0.692419563246184
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[5-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-2,3-dihydroxy-phenyl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1c(cc(c(c1O)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)[NH3+])CSc1cc(C[C@@H](C(=O)O)[NH3+])cc(c1O)O
InChI	1/C19H26N4O10S/c20-9(18(30)31)1-2-14(25)23-11(17(29)22-6-15(26)27)7-34-13-5-8(3-10(21)19(32)33)4-12(24)16(13)28/h4-5,9-11,24,28H,1-3,6-7,20-21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)(H,32,33)/p-1/fC19H25N4O10S/h20-23H/q-1
InChI_3D	1S/C19H26N4O10S/c20-9(18(30)31)1-2-14(25)23-11(17(29)22-6-15(26)27)7-34-13-5-8(3-10(21)19(32)33)4-12(24)16(13)28/h4-5,9-11,24,28H,1-3,6-7,20-21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)(H,32,33)/p+2/t9-,10-,11-/m0/s1
AuxInfo	1/1/N:15,13,12,1,2,14,16,3,19,18,17,4,6,7,9,5,8,11,10,21,20,22,23,29,24,26,31,30,25,28,33,27,32,34/E:(26,27)(30,31)(32,33)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCN+N+NNOOOOOOOO-O-O-SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;;;s3;s7;s9;s13;;s8s16;s10s12;s11s15;s18;s19;s8s14;s7s17;d7;d8;d9;d10;d11;s4;s5;s9;s10;s11;s6s16;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s29;s30;s20;s21;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;-3.0994,.3603,0;.4019,7.9745,0;-1.7328,-.0038,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,-.505,0;1.2679,7.4745,0;-3.4634,-1.0063,0;1.7679,8.3405,0;-3.4641,4.0104,0;-1.2321,4.8764,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-2.6006,1.227,0;-.4641,7.4745,0;1.7328,-.0038,0;1.735,2.0001,0;-6.0622,4.5104,0;-4.0994,.3588,0;.4019,8.9745,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;1.201,6.3585,0;.3349,6.8585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-2.3475,-.9377,0;1.701,7.2245,0;-3.2128,-1.4389,0;-3.714,-.5736,0;1.3349,8.5905,0;2.201,8.0905,0;-3.4641,3.5104,0;-1.4821,5.3094,0;2.1662,.2456,0;1.7365,2.5001,0;-3.896,-1.2569,0;2.0179,8.7735,0;
Duplicates	ChEBI189009_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p7.sdf