CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178082 (94250)

Formula C₂₄H₂₆NO₇

MW 440.47

InChIKey CSOMAHTTWTVBFL-YLEDFCAQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 3.3067

PSA 133.16

MR 115.738

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.59703

PM7_Total_Energy_ev -5554.82928

PM7_Electronic_Energy_ev -48664.28368

PM7_Dipole_Debye 33.69499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.584

PM7_LUMO_Energy_ev 1.09

PM7_COSMO_Area_square_ang 411.67

PM7_COSMO_Volue_cubic_ang 497.28

PM7_Electron_Affinity_ev -1.09

PM7_Ionization_Energy_ev 5.584

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -2.247

PM7_Electronigativity_ev 2.247

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 0.7565191789032065

OPENEYE_Name 3-[3-[(1~{S},5~{S},6~{R},7~{S},9~{S},10~{S})-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxy-benzoate

SMILES c1cc(c(c(c1C(=O)[O-])O)NC(=O)CCC2(C(=O)C=CC34C2C5CC(C3)C(C4)(O5)C)C)O

Canonical_SMILES O=C(Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)C=C[C@]23[C@H]1[C@@H]1C[C@H](C2)[C@@](O1)(C3)C

InChI 1/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/p-1/fC24H26NO7/h25H/q-1

InChI_3D 1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

AuxInfo 1/1/N:21,22,1,2,7,23,24,8,12,13,14,15,3,5,17,9,11,4,6,16,10,19,20,18,25,31,27,29,32,26,28,30/E:(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s3;;;;;s12s13;;s12s16;s8s13s14s16;s9s16;s14s15;s19;s20;s11;s19s23;s4s11;s10;d9;d10;d11;s17s20;s5;s6;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s31;s32;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.271,5.8262,0;7.6103,4.8855,0;6.2867,6.0028,0;-1.735,2.0001,0;2.3886,3.3732,0;8.5709,2.0536,0;7.9257,3.8429,0;6.4036,3.294,0;7.9576,2.8434,0;7.012,1.2989,0;8.0093,1.2262,0;6.9652,4.1214,0;5.6417,5.2386,0;7.0169,2.5042,0;4.5208,6.5825,0;5.3707,1.9105,0;3.2561,3.8707,0;4.1236,4.3681,0;2.3856,2.3732,0;-2.5995,1.4976,0;5.9475,6.9435,0;-1.7379,3.0001,0;1.524,3.8758,0;7.0489,1.5047,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;7.5935,6.2083,0;8.1024,4.7972,0;8.953,1.7311,0;8.9316,2.3999,0;8.4243,3.8066,0;8.0139,4.3351,0;6.0215,3.6165,0;6.0429,2.9477,0;7.5439,3.1242,0;7.2298,.8489,0;8.2272,.7762,0;4.9047,6.9028,0;4.1368,6.2623,0;4.2005,6.9665,0;5.2011,2.3808,0;4.9003,1.7409,0;5.5403,1.4401,0;3.5048,3.4369,0;3.0073,4.3044,0;4.3723,3.9344,0;3.8748,4.8019,0;2.8179,2.1219,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI178082

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178082.sdf

Formula	C₂₄H₂₆NO₇
MW	440.47
InChIKey	CSOMAHTTWTVBFL-YLEDFCAQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	3.3067
PSA	133.16
MR	115.738
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.59703
PM7_Total_Energy_ev	-5554.82928
PM7_Electronic_Energy_ev	-48664.28368
PM7_Dipole_Debye	33.69499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.584
PM7_LUMO_Energy_ev	1.09
PM7_COSMO_Area_square_ang	411.67
PM7_COSMO_Volue_cubic_ang	497.28
PM7_Electron_Affinity_ev	-1.09
PM7_Ionization_Energy_ev	5.584
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-2.247
PM7_Electronigativity_ev	2.247
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	0.7565191789032065
OPENEYE_Name	3-[3-[(1~{S},5~{S},6~{R},7~{S},9~{S},10~{S})-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxy-benzoate
SMILES	c1cc(c(c(c1C(=O)[O-])O)NC(=O)CCC2(C(=O)C=CC34C2C5CC(C3)C(C4)(O5)C)C)O
Canonical_SMILES	O=C(Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)C=C[C@]23[C@H]1[C@@H]1C[C@H](C2)[C@@](O1)(C3)C
InChI	1/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/p-1/fC24H26NO7/h25H/q-1
InChI_3D	1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
AuxInfo	1/1/N:21,22,1,2,7,23,24,8,12,13,14,15,3,5,17,9,11,4,6,16,10,19,20,18,25,31,27,29,32,26,28,30/E:(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s3;;;;;s12s13;;s12s16;s8s13s14s16;s9s16;s14s15;s19;s20;s11;s19s23;s4s11;s10;d9;d10;d11;s17s20;s5;s6;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s31;s32;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.271,5.8262,0;7.6103,4.8855,0;6.2867,6.0028,0;-1.735,2.0001,0;2.3886,3.3732,0;8.5709,2.0536,0;7.9257,3.8429,0;6.4036,3.294,0;7.9576,2.8434,0;7.012,1.2989,0;8.0093,1.2262,0;6.9652,4.1214,0;5.6417,5.2386,0;7.0169,2.5042,0;4.5208,6.5825,0;5.3707,1.9105,0;3.2561,3.8707,0;4.1236,4.3681,0;2.3856,2.3732,0;-2.5995,1.4976,0;5.9475,6.9435,0;-1.7379,3.0001,0;1.524,3.8758,0;7.0489,1.5047,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;7.5935,6.2083,0;8.1024,4.7972,0;8.953,1.7311,0;8.9316,2.3999,0;8.4243,3.8066,0;8.0139,4.3351,0;6.0215,3.6165,0;6.0429,2.9477,0;7.5439,3.1242,0;7.2298,.8489,0;8.2272,.7762,0;4.9047,6.9028,0;4.1368,6.2623,0;4.2005,6.9665,0;5.2011,2.3808,0;4.9003,1.7409,0;5.5403,1.4401,0;3.5048,3.4369,0;3.0073,4.3044,0;4.3723,3.9344,0;3.8748,4.8019,0;2.8179,2.1219,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI178082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178082.sdf