CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9973 (4577)

Formula C₃₅H₃₉N₅O₁₁

MW 705.72

InChIKey LLMKLMMXMOTPRU-HQWBRPTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 0.14

logP 1.4962

PSA 243.07

MR 190.717

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.63539

PM7_Total_Energy_ev -9003.89922

PM7_Electronic_Energy_ev -97375.59496

PM7_Dipole_Debye 10.03365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 641.77

PM7_COSMO_Volue_cubic_ang 813.02

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 3.155572457571372

OPENEYE_Name (4~{R},5~{S})-~{N}-[3-[3-[(2,3-dihydroxybenzoyl)amino]propyl-[(4~{S},5~{R})-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydrooxazole-4-carbonyl]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)NCCCN(C(=O)C3C(OC(=N3)c4cccc(c4O)O)C)CCCNC(=O)c5cccc(c5O)O

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

InChI 1/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/f/h36-37H

InChI_3D 1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1

AuxInfo 1/1/N:28,29,3,1,2,30,31,6,4,5,9,7,8,32,33,34,35,26,27,12,10,11,15,13,14,24,25,18,16,17,21,22,19,20,23,38,39,36,37,40,48,46,47,51,49,50,41,42,43,44,45/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;d7;d8;d9;d10s13;d11s14;d12s15;s10;s11;s12;;;s22;s23;s24;s25;s26;s27;;;s30;s31;s30;s31;d19s24;d20s25;s21s32;s22s33;s23s34s35;d21;d22;d23;s19s26;s20s27;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s46;s47;s48;s49;s50;s51;/rC:3.9602,.8916,0;4.6014,-8.7527,0;-4.9377,-11.0767,0;3.0087,.5839,0;3.6069,-8.6477,0;-4.1282,-10.4896,0;4.1751,1.8682,0;5.1943,-7.9474,0;-5.8533,-10.6745,0;2.2646,1.2597,0;3.2012,-7.728,0;-4.2353,-9.4901,0;3.431,2.544,0;4.7886,-7.0277,0;-5.9604,-9.675,0;2.472,2.2432,0;3.7899,-6.9133,0;-5.152,-9.0778,0;1.3131,.9519,0;2.2067,-7.623,0;-3.4258,-8.903,0;.1036,-.9946,0;.6219,-5.9677,0;;.7255,-6.9623,0;-.3065,.9519,0;.6219,-7.9569,0;-.8077,1.8172,0;.0758,-9.6196,0;-1.9104,-6.7343,0;-.4986,-3.5709,0;-2.7199,-7.3213,0;-.6022,-2.5763,0;-1.1008,-6.1472,0;-.3949,-4.5655,0;1.0014,0,0;1.7054,-6.7558,0;-3.5294,-7.9084,0;-.7059,-1.5817,0;-.2913,-5.5601,0;-2.5126,-9.3106,0;1.0168,-1.4022,0;1.4314,-5.3806,0;.5007,1.5426,0;1.5335,-8.3685,0;3.646,3.5207,0;5.3815,-6.2224,0;-6.876,-9.2729,0;1.7317,2.9155,0;3.3863,-5.9984,0;-5.2586,-8.0834,0;4.3303,.5554,0;4.8032,-9.2101,0;-4.8844,-11.5739,0;2.9034,.0951,0;3.3122,-9.0516,0;-3.6713,-10.6927,0;4.6515,2.02,0;5.6913,-8.002,0;-6.2568,-10.9698,0;-.4893,-.1031,0;.2255,-6.9623,0;-.7634,.7488,0;.1329,-7.8524,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-.3992,-9.4636,0;.5509,-9.7756,0;-.0802,-10.0946,0;-2.2039,-6.3295,0;-1.6168,-7.139,0;-.0013,-3.5191,0;-.9959,-3.6227,0;-2.4264,-7.7261,0;-3.0134,-6.9166,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-1.3944,-5.7424,0;-.8073,-6.552,0;.1024,-4.5137,0;-.8923,-4.6173,0;-3.986,-7.7046,0;-1.1625,-1.3779,0;3.2768,3.8579,0;5.181,-5.7643,0;-6.9308,-8.7759,0;1.2555,2.763,0;3.6816,-5.5949,0;-5.7158,-7.881,0;

Duplicates ChEBI9973

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9973.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9973.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9973.sdf

Formula	C₃₅H₃₉N₅O₁₁
MW	705.72
InChIKey	LLMKLMMXMOTPRU-HQWBRPTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	0.14
logP	1.4962
PSA	243.07
MR	190.717
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.63539
PM7_Total_Energy_ev	-9003.89922
PM7_Electronic_Energy_ev	-97375.59496
PM7_Dipole_Debye	10.03365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	641.77
PM7_COSMO_Volue_cubic_ang	813.02
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	3.155572457571372
OPENEYE_Name	(4~{R},5~{S})-~{N}-[3-[3-[(2,3-dihydroxybenzoyl)amino]propyl-[(4~{S},5~{R})-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydrooxazole-4-carbonyl]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)NCCCN(C(=O)C3C(OC(=N3)c4cccc(c4O)O)C)CCCNC(=O)c5cccc(c5O)O
Canonical_SMILES	C[C@H]1OC(=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(c1O)O)CCCNC(=O)[C@@H]1N=C(O[C@H]1C)c1cccc(c1O)O)c1cccc(c1O)O
InChI	1/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/f/h36-37H
InChI_3D	1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1
AuxInfo	1/1/N:28,29,3,1,2,30,31,6,4,5,9,7,8,32,33,34,35,26,27,12,10,11,15,13,14,24,25,18,16,17,21,22,19,20,23,38,39,36,37,40,48,46,47,51,49,50,41,42,43,44,45/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;d7;d8;d9;d10s13;d11s14;d12s15;s10;s11;s12;;;s22;s23;s24;s25;s26;s27;;;s30;s31;s30;s31;d19s24;d20s25;s21s32;s22s33;s23s34s35;d21;d22;d23;s19s26;s20s27;s13;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;s39;s46;s47;s48;s49;s50;s51;/rC:3.9602,.8916,0;4.6014,-8.7527,0;-4.9377,-11.0767,0;3.0087,.5839,0;3.6069,-8.6477,0;-4.1282,-10.4896,0;4.1751,1.8682,0;5.1943,-7.9474,0;-5.8533,-10.6745,0;2.2646,1.2597,0;3.2012,-7.728,0;-4.2353,-9.4901,0;3.431,2.544,0;4.7886,-7.0277,0;-5.9604,-9.675,0;2.472,2.2432,0;3.7899,-6.9133,0;-5.152,-9.0778,0;1.3131,.9519,0;2.2067,-7.623,0;-3.4258,-8.903,0;.1036,-.9946,0;.6219,-5.9677,0;;.7255,-6.9623,0;-.3065,.9519,0;.6219,-7.9569,0;-.8077,1.8172,0;.0758,-9.6196,0;-1.9104,-6.7343,0;-.4986,-3.5709,0;-2.7199,-7.3213,0;-.6022,-2.5763,0;-1.1008,-6.1472,0;-.3949,-4.5655,0;1.0014,0,0;1.7054,-6.7558,0;-3.5294,-7.9084,0;-.7059,-1.5817,0;-.2913,-5.5601,0;-2.5126,-9.3106,0;1.0168,-1.4022,0;1.4314,-5.3806,0;.5007,1.5426,0;1.5335,-8.3685,0;3.646,3.5207,0;5.3815,-6.2224,0;-6.876,-9.2729,0;1.7317,2.9155,0;3.3863,-5.9984,0;-5.2586,-8.0834,0;4.3303,.5554,0;4.8032,-9.2101,0;-4.8844,-11.5739,0;2.9034,.0951,0;3.3122,-9.0516,0;-3.6713,-10.6927,0;4.6515,2.02,0;5.6913,-8.002,0;-6.2568,-10.9698,0;-.4893,-.1031,0;.2255,-6.9623,0;-.7634,.7488,0;.1329,-7.8524,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-.3992,-9.4636,0;.5509,-9.7756,0;-.0802,-10.0946,0;-2.2039,-6.3295,0;-1.6168,-7.139,0;-.0013,-3.5191,0;-.9959,-3.6227,0;-2.4264,-7.7261,0;-3.0134,-6.9166,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-1.3944,-5.7424,0;-.8073,-6.552,0;.1024,-4.5137,0;-.8923,-4.6173,0;-3.986,-7.7046,0;-1.1625,-1.3779,0;3.2768,3.8579,0;5.181,-5.7643,0;-6.9308,-8.7759,0;1.2555,2.763,0;3.6816,-5.5949,0;-5.7158,-7.881,0;
Duplicates	ChEBI9973
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9973.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9973.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9973.sdf