CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186023 (100597)

Formula C₂₉H₃₅NO₅

MW 477.6

InChIKey OHPVFSRTGKOAHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.5275

PSA 88.62

MR 134.065

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.39882

PM7_Total_Energy_ev -5696.81728

PM7_Electronic_Energy_ev -57099.47253

PM7_Dipole_Debye 3.30797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.202

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 449.56

PM7_COSMO_Volue_cubic_ang 575.34

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.202

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 2.496247062279671

OPENEYE_Name [1-[(1~{S},2~{R},5~{S},7~{R},11~{S},14~{S})-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-7-yl]-1-methyl-ethyl] acetate

SMILES c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5(C4(CCC6C5=CC(=O)C(O6)C(C)(C)OC(=O)C)C)O)C

Canonical_SMILES CC(=O)OC([C@H]1O[C@H]2CC[C@]3([C@@](C2=CC1=O)(O)CC[C@@H]1[C@]3(C)c2[nH]c3c(c2C1)cccc3)C)(C)C

InChI 1/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3

InChI_3D 1S/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3/t17-,23-,25-,27+,28+,29+/m0/s1

AuxInfo 1/0/N:24,27,28,26,25,1,2,3,4,15,14,17,16,13,9,12,20,5,6,10,7,11,18,8,19,29,23,21,22,30,32,31,34,33,35/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s9;;s6;;;s15;s14;s10s14;s11;s13s15;s8s20;s10s16;s17s21s22;s12;s21;s23;;;s19s27s28;s7s8;d11;d12;s18s19;s22;s12s29;s1;s2;s3;s4;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;s34;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;6.5608,-4.0084,0;5.5608,-4.0084,0;7.0608,-4.8744,0;7.5838,-8.5772,0;3.3917,-.6672,0;4.0608,-4.8744,0;5.0608,-1.4103,0;5.5608,-2.2764,0;3.5608,-4.0084,0;5.0608,-4.8744,0;6.5608,-5.7405,0;4.0608,-1.4103,0;3.5608,-2.2764,0;5.0608,-3.1424,0;4.0608,-3.1424,0;8.5686,-8.7509,0;4.5608,-2.2764,0;2.3108,-3.1424,0;5.2721,-7.2902,0;6.0833,-8.4487,0;6.2569,-7.4639,0;1.6691,-2.4752,0;8.0608,-4.8744,0;6.941,-9.3433,0;5.5608,-5.7405,0;4.5608,-4.0084,0;7.2417,-7.6375,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;6.8108,-3.5754,0;3.1417,-.2342,0;3.7962,-.3733,0;4.1476,-5.3669,0;3.591,-5.0455,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;3.1778,-4.3298,0;3.1778,-3.687,0;5.5608,-4.8744,0;7.0307,-5.9115,0;3.5636,-1.4626,0;8.6554,-8.2585,0;8.4817,-9.2433,0;9.061,-8.8377,0;4.5608,-2.7764,0;4.5608,-1.7764,0;5.0608,-2.2764,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.359,-6.7978,0;5.1853,-7.7826,0;4.7797,-7.2034,0;5.5909,-8.3619,0;6.5757,-8.5355,0;5.9965,-8.9411,0;1.5652,-2.9643,0;4.8108,-4.4414,0;

Duplicates ChEBI186023

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186023.sdf

Formula	C₂₉H₃₅NO₅
MW	477.6
InChIKey	OHPVFSRTGKOAHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.5275
PSA	88.62
MR	134.065
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.39882
PM7_Total_Energy_ev	-5696.81728
PM7_Electronic_Energy_ev	-57099.47253
PM7_Dipole_Debye	3.30797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.202
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	449.56
PM7_COSMO_Volue_cubic_ang	575.34
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.202
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	2.496247062279671
OPENEYE_Name	[1-[(1~{S},2~{R},5~{S},7~{R},11~{S},14~{S})-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-7-yl]-1-methyl-ethyl] acetate
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5(C4(CCC6C5=CC(=O)C(O6)C(C)(C)OC(=O)C)C)O)C
Canonical_SMILES	CC(=O)OC([C@H]1O[C@H]2CC[C@]3([C@@](C2=CC1=O)(O)CC[C@@H]1[C@]3(C)c2[nH]c3c(c2C1)cccc3)C)(C)C
InChI	1/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3
InChI_3D	1S/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3/t17-,23-,25-,27+,28+,29+/m0/s1
AuxInfo	1/0/N:24,27,28,26,25,1,2,3,4,15,14,17,16,13,9,12,20,5,6,10,7,11,18,8,19,29,23,21,22,30,32,31,34,33,35/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s9;;s6;;;s15;s14;s10s14;s11;s13s15;s8s20;s10s16;s17s21s22;s12;s21;s23;;;s19s27s28;s7s8;d11;d12;s18s19;s22;s12s29;s1;s2;s3;s4;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;s34;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;6.5608,-4.0084,0;5.5608,-4.0084,0;7.0608,-4.8744,0;7.5838,-8.5772,0;3.3917,-.6672,0;4.0608,-4.8744,0;5.0608,-1.4103,0;5.5608,-2.2764,0;3.5608,-4.0084,0;5.0608,-4.8744,0;6.5608,-5.7405,0;4.0608,-1.4103,0;3.5608,-2.2764,0;5.0608,-3.1424,0;4.0608,-3.1424,0;8.5686,-8.7509,0;4.5608,-2.2764,0;2.3108,-3.1424,0;5.2721,-7.2902,0;6.0833,-8.4487,0;6.2569,-7.4639,0;1.6691,-2.4752,0;8.0608,-4.8744,0;6.941,-9.3433,0;5.5608,-5.7405,0;4.5608,-4.0084,0;7.2417,-7.6375,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;6.8108,-3.5754,0;3.1417,-.2342,0;3.7962,-.3733,0;4.1476,-5.3669,0;3.591,-5.0455,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;3.1778,-4.3298,0;3.1778,-3.687,0;5.5608,-4.8744,0;7.0307,-5.9115,0;3.5636,-1.4626,0;8.6554,-8.2585,0;8.4817,-9.2433,0;9.061,-8.8377,0;4.5608,-2.7764,0;4.5608,-1.7764,0;5.0608,-2.2764,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.359,-6.7978,0;5.1853,-7.7826,0;4.7797,-7.2034,0;5.5909,-8.3619,0;6.5757,-8.5355,0;5.9965,-8.9411,0;1.5652,-2.9643,0;4.8108,-4.4414,0;
Duplicates	ChEBI186023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186023.sdf