CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182715 (97711)

Formula C₂₁H₂₃N₃O₇

MW 429.43

InChIKey QSJOEQXFYCTBSY-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.15

logP 1.1966

PSA 160.71

MR 114.65

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.47321

PM7_Total_Energy_ev -5515.31201

PM7_Electronic_Energy_ev -48975.84083

PM7_Dipole_Debye 9.24328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 386.5

PM7_COSMO_Volue_cubic_ang 493.15

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.1325184410149096

OPENEYE_Name (4~{S},5~{R})-~{N}-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydrooxazole-4-carboxamide

SMILES c1cc(c(c(c1)O)O)C2=NC(C(O2)C)C(=O)NCCCNC(=O)c3cccc(c3O)O

Canonical_SMILES O=C([C@H]1N=C(O[C@@H]1C)c1cccc(c1O)O)NCCCNC(=O)c1cccc(c1O)O

InChI 1/C21H23N3O7/c1-11-16(24-21(31-11)13-6-3-8-15(26)18(13)28)20(30)23-10-4-9-22-19(29)12-5-2-7-14(25)17(12)27/h2-3,5-8,11,16,25-28H,4,9-10H2,1H3,(H,22,29)(H,23,30)/f/h22-23H

InChI_3D 1S/C21H23N3O7/c1-11-16(24-21(31-11)13-6-3-8-15(26)18(13)28)20(30)23-10-4-9-22-19(29)12-5-2-7-14(25)17(12)27/h2-3,5-8,11,16,25-28H,4,9-10H2,1H3,(H,22,29)(H,23,30)/t11-,16+/m1/s1

AuxInfo 1/1/N:18,2,1,19,4,3,6,5,20,21,17,8,7,10,9,16,12,11,14,15,13,23,24,22,29,28,31,30,25,26,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;s15;s16;s17;;s19;s19;d13s16;s14s20;s15s21;d14;d15;s13s17;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s28;s29;s30;s31;/rC:3.9602,.8916,0;1.7364,-8.3651,0;3.0087,.5839,0;1.6328,-7.3705,0;4.1751,1.8682,0;2.6472,-8.778,0;2.2646,1.2597,0;2.4483,-6.7828,0;3.431,2.544,0;3.4627,-8.1903,0;2.472,2.2432,0;3.3673,-7.1897,0;1.3131,.9519,0;2.3446,-5.7882,0;.1036,-.9946,0;;-.3065,.9519,0;-.8077,1.8172,0;1.2241,-3.3914,0;1.3278,-4.386,0;1.1205,-2.3968,0;1.0014,0,0;1.4314,-5.3806,0;1.0168,-1.4022,0;3.1541,-5.2011,0;-.7059,-1.5817,0;.5007,1.5426,0;3.646,3.5207,0;4.3734,-8.6032,0;1.7317,2.9155,0;4.1786,-6.605,0;4.3303,.5554,0;1.3307,-8.6575,0;2.9034,.0951,0;1.1765,-7.166,0;4.6515,2.02,0;2.6968,-9.2756,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;.7268,-3.4432,0;1.7214,-3.3396,0;1.8251,-4.3342,0;.8305,-4.4378,0;.6232,-2.4486,0;1.6178,-2.3449,0;1.0267,-5.6741,0;1.4216,-1.1086,0;3.2768,3.8579,0;4.7799,-8.3121,0;1.2555,2.763,0;4.1283,-6.1076,0;

Duplicates ChEBI182715

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182715.sdf

Formula	C₂₁H₂₃N₃O₇
MW	429.43
InChIKey	QSJOEQXFYCTBSY-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.15
logP	1.1966
PSA	160.71
MR	114.65
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.47321
PM7_Total_Energy_ev	-5515.31201
PM7_Electronic_Energy_ev	-48975.84083
PM7_Dipole_Debye	9.24328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	386.5
PM7_COSMO_Volue_cubic_ang	493.15
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.1325184410149096
OPENEYE_Name	(4~{S},5~{R})-~{N}-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydrooxazole-4-carboxamide
SMILES	c1cc(c(c(c1)O)O)C2=NC(C(O2)C)C(=O)NCCCNC(=O)c3cccc(c3O)O
Canonical_SMILES	O=C([C@H]1N=C(O[C@@H]1C)c1cccc(c1O)O)NCCCNC(=O)c1cccc(c1O)O
InChI	1/C21H23N3O7/c1-11-16(24-21(31-11)13-6-3-8-15(26)18(13)28)20(30)23-10-4-9-22-19(29)12-5-2-7-14(25)17(12)27/h2-3,5-8,11,16,25-28H,4,9-10H2,1H3,(H,22,29)(H,23,30)/f/h22-23H
InChI_3D	1S/C21H23N3O7/c1-11-16(24-21(31-11)13-6-3-8-15(26)18(13)28)20(30)23-10-4-9-22-19(29)12-5-2-7-14(25)17(12)27/h2-3,5-8,11,16,25-28H,4,9-10H2,1H3,(H,22,29)(H,23,30)/t11-,16+/m1/s1
AuxInfo	1/1/N:18,2,1,19,4,3,6,5,20,21,17,8,7,10,9,16,12,11,14,15,13,23,24,22,29,28,31,30,25,26,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;s15;s16;s17;;s19;s19;d13s16;s14s20;s15s21;d14;d15;s13s17;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s28;s29;s30;s31;/rC:3.9602,.8916,0;1.7364,-8.3651,0;3.0087,.5839,0;1.6328,-7.3705,0;4.1751,1.8682,0;2.6472,-8.778,0;2.2646,1.2597,0;2.4483,-6.7828,0;3.431,2.544,0;3.4627,-8.1903,0;2.472,2.2432,0;3.3673,-7.1897,0;1.3131,.9519,0;2.3446,-5.7882,0;.1036,-.9946,0;;-.3065,.9519,0;-.8077,1.8172,0;1.2241,-3.3914,0;1.3278,-4.386,0;1.1205,-2.3968,0;1.0014,0,0;1.4314,-5.3806,0;1.0168,-1.4022,0;3.1541,-5.2011,0;-.7059,-1.5817,0;.5007,1.5426,0;3.646,3.5207,0;4.3734,-8.6032,0;1.7317,2.9155,0;4.1786,-6.605,0;4.3303,.5554,0;1.3307,-8.6575,0;2.9034,.0951,0;1.1765,-7.166,0;4.6515,2.02,0;2.6968,-9.2756,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;.7268,-3.4432,0;1.7214,-3.3396,0;1.8251,-4.3342,0;.8305,-4.4378,0;.6232,-2.4486,0;1.6178,-2.3449,0;1.0267,-5.6741,0;1.4216,-1.1086,0;3.2768,3.8579,0;4.7799,-8.3121,0;1.2555,2.763,0;4.1283,-6.1076,0;
Duplicates	ChEBI182715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182715.sdf