CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192208_p7 (105861)

Formula C₂₄H₂₇N₅O₉

MW 529.51

InChIKey WHGKXKRERBUEES-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 14

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.81

logP 0.0385

PSA 215.95

MR 131.035

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.65433

PM7_Total_Energy_ev -6896.01641

PM7_Electronic_Energy_ev -69438.31011

PM7_Dipole_Debye 2.38032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 422.55

PM7_COSMO_Volue_cubic_ang 620.22

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.3419204531191165

OPENEYE_Name (2~{S})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]oxyamino]acetyl]oxyamino]acetyl]oxyamino]-3-(1~{H}-indol-3-yl)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NOC(=O)CNOC(=O)CNOC(=O)C(Cc3ccc(cc3)O)[NH3+]

Canonical_SMILES O=C(CNOC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])ONCC(=O)ON[C@H](C(=O)O)Cc1c[nH]c2c1cccc2

InChI 1/C24H27N5O9/c25-18(9-14-5-7-16(30)8-6-14)24(35)38-28-12-21(31)36-27-13-22(32)37-29-20(23(33)34)10-15-11-26-19-4-2-1-3-17(15)19/h1-8,11,18,20,26-30H,9-10,12-13,25H2,(H,33,34)/f/h25H

InChI_3D 1S/C24H27N5O9/c25-18(9-14-5-7-16(30)8-6-14)24(35)38-28-12-21(31)36-27-13-22(32)37-29-20(23(33)34)10-15-11-26-19-4-2-1-3-17(15)19/h1-8,11,18,20,26-30H,9-10,12-13,25H2,(H,33,34)/p+1/t18-,20-/m0/s1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,19,20,9,21,22,11,12,14,10,24,13,23,15,16,17,18,26,25,28,27,29,34,30,31,32,35,33,36,38,37/E:(5,6)(7,8)(33,34)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;s11;s12;s15;s16;s17s20;s18s19;s9s13;s24;s21;s22;s23;d15;d16;d17;d18;s14;s17;s15s28;s18s27;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s28;s29;s34;s26;/rC:;0,1.0058,0;.868,-.4978,0;7.6729,-7.9767,0;6.0228,-8.5128,0;.868,1.5138,0;7.9835,-8.9327,0;6.3334,-9.4688,0;3.2858,.5023,0;1.736,-.0012,0;6.6942,-7.7716,0;2.6938,-.3125,0;1.736,1.0058,0;7.3153,-9.6836,0;8.6023,-2.3171,0;5.4218,-.6186,0;3.6207,-3.1657,0;7.0273,-5.5605,0;6.3852,-6.8205,0;3.0028,-1.2636,0;8.3943,-3.2952,0;6.165,-1.2877,0;3.3117,-2.2146,0;6.0762,-5.8694,0;2.6938,1.3169,0;5.7673,-4.9184,0;8.1863,-4.2734,0;6.9081,-1.9569,0;4.2628,-1.9057,0;9.5533,-2.0081,0;5.6298,.3596,0;4.5988,-3.3737,0;7.7704,-6.2296,0;7.6243,-10.6347,0;2.9515,-3.9088,0;7.8591,-1.6479,0;7.2353,-4.5823,0;4.4708,-.9275,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.007,-7.6047,0;5.5339,-8.4081,0;.868,2.0138,0;8.4729,-9.0353,0;5.9977,-9.8394,0;3.7858,.5023,0;5.9097,-6.975,0;6.8607,-6.666,0;2.5272,-1.4181,0;3.4783,-1.1091,0;8.8834,-3.3992,0;7.9052,-3.1913,0;5.8304,-1.6593,0;6.4995,-.9162,0;2.8362,-2.3691,0;5.6007,-6.0239,0;2.8483,1.7924,0;5.2917,-5.0729,0;6.2428,-4.7639,0;8.5579,-4.608,0;6.8041,-2.446,0;4.6344,-2.2403,0;8.1134,-10.7387,0;5.6128,-4.4428,0;

Duplicates ChEBI192208_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192208_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192208_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192208_p7.sdf

Formula	C₂₄H₂₇N₅O₉
MW	529.51
InChIKey	WHGKXKRERBUEES-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	14
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.81
logP	0.0385
PSA	215.95
MR	131.035
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.65433
PM7_Total_Energy_ev	-6896.01641
PM7_Electronic_Energy_ev	-69438.31011
PM7_Dipole_Debye	2.38032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	422.55
PM7_COSMO_Volue_cubic_ang	620.22
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.3419204531191165
OPENEYE_Name	(2~{S})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]oxyamino]acetyl]oxyamino]acetyl]oxyamino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NOC(=O)CNOC(=O)CNOC(=O)C(Cc3ccc(cc3)O)[NH3+]
Canonical_SMILES	O=C(CNOC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])ONCC(=O)ON[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
InChI	1/C24H27N5O9/c25-18(9-14-5-7-16(30)8-6-14)24(35)38-28-12-21(31)36-27-13-22(32)37-29-20(23(33)34)10-15-11-26-19-4-2-1-3-17(15)19/h1-8,11,18,20,26-30H,9-10,12-13,25H2,(H,33,34)/f/h25H
InChI_3D	1S/C24H27N5O9/c25-18(9-14-5-7-16(30)8-6-14)24(35)38-28-12-21(31)36-27-13-22(32)37-29-20(23(33)34)10-15-11-26-19-4-2-1-3-17(15)19/h1-8,11,18,20,26-30H,9-10,12-13,25H2,(H,33,34)/p+1/t18-,20-/m0/s1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,19,20,9,21,22,11,12,14,10,24,13,23,15,16,17,18,26,25,28,27,29,34,30,31,32,35,33,36,38,37/E:(5,6)(7,8)(33,34)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;s11;s12;s15;s16;s17s20;s18s19;s9s13;s24;s21;s22;s23;d15;d16;d17;d18;s14;s17;s15s28;s18s27;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s28;s29;s34;s26;/rC:;0,1.0058,0;.868,-.4978,0;7.6729,-7.9767,0;6.0228,-8.5128,0;.868,1.5138,0;7.9835,-8.9327,0;6.3334,-9.4688,0;3.2858,.5023,0;1.736,-.0012,0;6.6942,-7.7716,0;2.6938,-.3125,0;1.736,1.0058,0;7.3153,-9.6836,0;8.6023,-2.3171,0;5.4218,-.6186,0;3.6207,-3.1657,0;7.0273,-5.5605,0;6.3852,-6.8205,0;3.0028,-1.2636,0;8.3943,-3.2952,0;6.165,-1.2877,0;3.3117,-2.2146,0;6.0762,-5.8694,0;2.6938,1.3169,0;5.7673,-4.9184,0;8.1863,-4.2734,0;6.9081,-1.9569,0;4.2628,-1.9057,0;9.5533,-2.0081,0;5.6298,.3596,0;4.5988,-3.3737,0;7.7704,-6.2296,0;7.6243,-10.6347,0;2.9515,-3.9088,0;7.8591,-1.6479,0;7.2353,-4.5823,0;4.4708,-.9275,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.007,-7.6047,0;5.5339,-8.4081,0;.868,2.0138,0;8.4729,-9.0353,0;5.9977,-9.8394,0;3.7858,.5023,0;5.9097,-6.975,0;6.8607,-6.666,0;2.5272,-1.4181,0;3.4783,-1.1091,0;8.8834,-3.3992,0;7.9052,-3.1913,0;5.8304,-1.6593,0;6.4995,-.9162,0;2.8362,-2.3691,0;5.6007,-6.0239,0;2.8483,1.7924,0;5.2917,-5.0729,0;6.2428,-4.7639,0;8.5579,-4.608,0;6.8041,-2.446,0;4.6344,-2.2403,0;8.1134,-10.7387,0;5.6128,-4.4428,0;
Duplicates	ChEBI192208_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192208_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192208_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192208_p7.sdf