CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188858 (103140)

Formula C₂₉H₄₃NO₅

MW 485.66

InChIKey KSIWZCYBCSQXTA-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.5953

PSA 99.16

MR 141.567

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.91406

PM7_Total_Energy_ev -5803.48679

PM7_Electronic_Energy_ev -52579.05472

PM7_Dipole_Debye 2.26558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 552.96

PM7_COSMO_Volue_cubic_ang 646.87

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 3.0918795592705166

OPENEYE_Name (2~{E},4~{E},6~{E},8~{R},10~{S},12~{E},14~{R})-~{N}-[(1~{S})-1-(hydroxymethyl)-2-[(1~{S},2~{S},6~{S})-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]ethyl]-8,10,12,14-tetramethyl-hexadeca-2,4,6,12-tetraenamide

SMILES C1=CC2C(O2)C(C1=O)(CC(CO)NC(=O)C=CC=CC=CC(C)CC(C)CC(=CC(C)CC)C)O

Canonical_SMILES OC[C@H](C[C@@]1(O)C(=O)C=C[C@H]2[C@@H]1O2)NC(=O)/C=C/C=C/C=C/[C@@H](C[C@@H](C/C(=C/[C@@H](CC)C)/C)C)C

InChI 1/C29H43NO5/c1-6-20(2)15-22(4)17-23(5)16-21(3)11-9-7-8-10-12-27(33)30-24(19-31)18-29(34)26(32)14-13-25-28(29)35-25/h7-15,20-21,23-25,28,31,34H,6,16-19H2,1-5H3,(H,30,33)/f/h30H

InChI_3D 1S/C29H43NO5/c1-6-20(2)15-22(4)17-23(5)16-21(3)11-9-7-8-10-12-27(33)30-24(19-31)18-29(34)26(32)14-13-25-28(29)35-25/h7-15,20-21,23-25,28,31,34H,6,16-19H2,1-5H3,(H,30,33)/b8-7+,11-9+,12-10+,22-15+/t20-,21+,23+,24+,25+,28+,29-/m1/s1

AuxInfo 1/1/N:17,19,18,16,20,23,5,4,8,6,9,7,2,1,10,24,21,22,25,27,26,11,28,29,13,3,12,14,15,30,35,31,32,34,33/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s4;w6;s5;w8;;w10;s7;s2;s13;s3s14;s11;;;;;s11;s15;s17;;;s9s18s24;s10s19s23;s20s21s24;s22s25;s12s29;d3;d12;s13s14;s15;s25;s1;s2;s4;s5;s6;s7;s8;s9;s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s34;s35;/rC:;.8675,-.4975,0;0,1.0052,0;1.5221,6.9443,0;2.4624,6.6041,0;.7573,6.3,0;.9329,5.3155,0;2.638,5.6196,0;3.5784,5.2795,0;8.3361,4.2326,0;7.6918,4.9973,0;.1681,4.6712,0;1.735,.0043,0;1.735,1.0052,0;.8675,1.5129,0;8.032,5.9377,0;11.2895,4.7593,0;2.7695,4.1194,0;9.4962,3.4237,0;5.8985,3.6617,0;6.7074,4.8217,0;.2232,2.2777,0;10.3051,4.5837,0;4.7384,4.4706,0;-1.0654,3.8072,0;3.754,4.295,0;9.3206,4.4081,0;5.7229,4.6462,0;-.4211,3.0425,0;.3437,3.6868,0;-.8675,1.5026,0;-.7723,5.0114,0;2.6018,.5048,0;1.5118,2.2777,0;-1.7097,4.572,0;-.4326,-.2506,0;.8684,-.9975,0;1.4343,7.4365,0;2.8448,6.9262,0;.2871,6.4701,0;1.4031,5.1454,0;2.2556,5.2975,0;3.9608,5.6016,0;8.166,3.7624,0;1.9852,-.4286,0;1.3013,.7565,0;8.5022,5.7676,0;7.5618,6.1078,0;8.2021,6.4079,0;11.2017,5.2515,0;11.3773,4.2671,0;11.7818,4.8471,0;2.6817,4.6116,0;2.8573,3.6272,0;2.2773,4.0316,0;9.9884,3.5115,0;9.0039,3.3359,0;9.584,2.9314,0;5.4063,3.5739,0;6.3907,3.7495,0;5.9863,3.1695,0;6.6196,5.314,0;6.7952,4.3295,0;.6056,2.5998,0;-.1592,1.9555,0;10.3929,4.0915,0;10.2173,5.076,0;4.8262,3.9783,0;4.6507,4.9628,0;-1.4478,3.4851,0;-.683,4.1294,0;3.8418,3.8028,0;9.2328,4.9004,0;5.6351,5.1384,0;-.8035,2.7203,0;.8139,3.5167,0;2.004,2.1899,0;-2.2019,4.4842,0;

Duplicates ChEBI188858

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188858.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188858.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188858.sdf

Formula	C₂₉H₄₃NO₅
MW	485.66
InChIKey	KSIWZCYBCSQXTA-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.5953
PSA	99.16
MR	141.567
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.91406
PM7_Total_Energy_ev	-5803.48679
PM7_Electronic_Energy_ev	-52579.05472
PM7_Dipole_Debye	2.26558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	552.96
PM7_COSMO_Volue_cubic_ang	646.87
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	3.0918795592705166
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{R},10~{S},12~{E},14~{R})-~{N}-[(1~{S})-1-(hydroxymethyl)-2-[(1~{S},2~{S},6~{S})-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]ethyl]-8,10,12,14-tetramethyl-hexadeca-2,4,6,12-tetraenamide
SMILES	C1=CC2C(O2)C(C1=O)(CC(CO)NC(=O)C=CC=CC=CC(C)CC(C)CC(=CC(C)CC)C)O
Canonical_SMILES	OC[C@H](C[C@@]1(O)C(=O)C=C[C@H]2[C@@H]1O2)NC(=O)/C=C/C=C/C=C/[C@@H](C[C@@H](C/C(=C/[C@@H](CC)C)/C)C)C
InChI	1/C29H43NO5/c1-6-20(2)15-22(4)17-23(5)16-21(3)11-9-7-8-10-12-27(33)30-24(19-31)18-29(34)26(32)14-13-25-28(29)35-25/h7-15,20-21,23-25,28,31,34H,6,16-19H2,1-5H3,(H,30,33)/f/h30H
InChI_3D	1S/C29H43NO5/c1-6-20(2)15-22(4)17-23(5)16-21(3)11-9-7-8-10-12-27(33)30-24(19-31)18-29(34)26(32)14-13-25-28(29)35-25/h7-15,20-21,23-25,28,31,34H,6,16-19H2,1-5H3,(H,30,33)/b8-7+,11-9+,12-10+,22-15+/t20-,21+,23+,24+,25+,28+,29-/m1/s1
AuxInfo	1/1/N:17,19,18,16,20,23,5,4,8,6,9,7,2,1,10,24,21,22,25,27,26,11,28,29,13,3,12,14,15,30,35,31,32,34,33/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s4;w6;s5;w8;;w10;s7;s2;s13;s3s14;s11;;;;;s11;s15;s17;;;s9s18s24;s10s19s23;s20s21s24;s22s25;s12s29;d3;d12;s13s14;s15;s25;s1;s2;s4;s5;s6;s7;s8;s9;s10;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s34;s35;/rC:;.8675,-.4975,0;0,1.0052,0;1.5221,6.9443,0;2.4624,6.6041,0;.7573,6.3,0;.9329,5.3155,0;2.638,5.6196,0;3.5784,5.2795,0;8.3361,4.2326,0;7.6918,4.9973,0;.1681,4.6712,0;1.735,.0043,0;1.735,1.0052,0;.8675,1.5129,0;8.032,5.9377,0;11.2895,4.7593,0;2.7695,4.1194,0;9.4962,3.4237,0;5.8985,3.6617,0;6.7074,4.8217,0;.2232,2.2777,0;10.3051,4.5837,0;4.7384,4.4706,0;-1.0654,3.8072,0;3.754,4.295,0;9.3206,4.4081,0;5.7229,4.6462,0;-.4211,3.0425,0;.3437,3.6868,0;-.8675,1.5026,0;-.7723,5.0114,0;2.6018,.5048,0;1.5118,2.2777,0;-1.7097,4.572,0;-.4326,-.2506,0;.8684,-.9975,0;1.4343,7.4365,0;2.8448,6.9262,0;.2871,6.4701,0;1.4031,5.1454,0;2.2556,5.2975,0;3.9608,5.6016,0;8.166,3.7624,0;1.9852,-.4286,0;1.3013,.7565,0;8.5022,5.7676,0;7.5618,6.1078,0;8.2021,6.4079,0;11.2017,5.2515,0;11.3773,4.2671,0;11.7818,4.8471,0;2.6817,4.6116,0;2.8573,3.6272,0;2.2773,4.0316,0;9.9884,3.5115,0;9.0039,3.3359,0;9.584,2.9314,0;5.4063,3.5739,0;6.3907,3.7495,0;5.9863,3.1695,0;6.6196,5.314,0;6.7952,4.3295,0;.6056,2.5998,0;-.1592,1.9555,0;10.3929,4.0915,0;10.2173,5.076,0;4.8262,3.9783,0;4.6507,4.9628,0;-1.4478,3.4851,0;-.683,4.1294,0;3.8418,3.8028,0;9.2328,4.9004,0;5.6351,5.1384,0;-.8035,2.7203,0;.8139,3.5167,0;2.004,2.1899,0;-2.2019,4.4842,0;
Duplicates	ChEBI188858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188858.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188858.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188858.sdf