CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192689 (106259)

Formula C₂₈H₃₉NO₄

MW 453.62

InChIKey WJKJBBVBVFTCQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.076

PSA 85.71

MR 130.272

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.89104

PM7_Total_Energy_ev -5332.99552

PM7_Electronic_Energy_ev -55603.46368

PM7_Dipole_Debye 4.98995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.991

PM7_LUMO_Energy_ev 0.152

PM7_COSMO_Area_square_ang 429.93

PM7_COSMO_Volue_cubic_ang 564.12

PM7_Electron_Affinity_ev -0.152

PM7_Ionization_Energy_ev 7.991

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -3.9195

PM7_Electronigativity_ev 3.9195

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 1.8865872835564288

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

SMILES c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C5(C(CC(O6)C(C)(C)O)O)CO)C)C

Canonical_SMILES OC[C@@]12[C@H](O)C[C@H](O[C@H]1CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)C(O)(C)C

InChI 1/C28H39NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,16,20-23,29-32H,9-15H2,1-4H3

InChI_3D 1S/C28H39NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,16,20-23,29-32H,9-15H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1

AuxInfo 1/0/N:25,26,24,23,1,2,3,4,10,11,12,13,9,14,27,15,5,6,7,16,18,17,19,8,28,21,20,22,29,32,31,33,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;s12;;s9s10;s11;s12;s14;s14;s8s15;s13s16s20;s16s17s18;s20;s21;;;s22;s19s25s26;s7s8;s17s19;s18;s27;s28;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s31;s32;s33;/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;3.3917,-.6672,0;5.0608,-1.4103,0;5.5608,-2.2764,0;4.0608,-4.8744,0;3.5608,-4.0084,0;7.0608,-4.8744,0;4.0608,-1.4103,0;5.0608,-3.1424,0;5.0608,-4.8744,0;6.5608,-4.0084,0;6.5608,-5.7405,0;3.5608,-2.2764,0;4.0608,-3.1424,0;5.5608,-4.0084,0;4.5608,-2.2764,0;2.3108,-3.1424,0;7.2417,-7.6375,0;6.0833,-8.4487,0;6.0608,-4.8744,0;6.2569,-7.4639,0;1.6691,-2.4752,0;5.5608,-5.7405,0;8.2053,-3.4099,0;6.5608,-5.7405,0;5.2721,-7.2902,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.1417,-.2342,0;3.7962,-.3733,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;4.1476,-5.3669,0;3.591,-5.0455,0;3.1778,-4.3298,0;3.1778,-3.687,0;7.4438,-4.5531,0;7.4438,-5.1958,0;3.5636,-1.4626,0;4.8108,-3.5754,0;4.8108,-4.4414,0;6.474,-3.516,0;7.0307,-5.9115,0;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;7.1549,-8.1299,0;7.3286,-7.1451,0;7.7341,-7.7244,0;6.5757,-8.5355,0;5.5909,-8.3619,0;5.9965,-8.9411,0;5.6278,-5.1244,0;6.4938,-4.6244,0;1.5652,-2.9643,0;8.2921,-2.9175,0;6.3108,-6.1735,0;4.9507,-7.6733,0;

Duplicates ChEBI192689

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192689.sdf

Formula	C₂₈H₃₉NO₄
MW	453.62
InChIKey	WJKJBBVBVFTCQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.076
PSA	85.71
MR	130.272
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.89104
PM7_Total_Energy_ev	-5332.99552
PM7_Electronic_Energy_ev	-55603.46368
PM7_Dipole_Debye	4.98995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.991
PM7_LUMO_Energy_ev	0.152
PM7_COSMO_Area_square_ang	429.93
PM7_COSMO_Volue_cubic_ang	564.12
PM7_Electron_Affinity_ev	-0.152
PM7_Ionization_Energy_ev	7.991
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-3.9195
PM7_Electronigativity_ev	3.9195
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	1.8865872835564288
OPENEYE_Name	(1~{S},2~{S},5~{S},7~{S},9~{R},10~{S},11~{R},14~{S})-10-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraen-9-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C5(C(CC(O6)C(C)(C)O)O)CO)C)C
Canonical_SMILES	OC[C@@]12[C@H](O)C[C@H](O[C@H]1CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)C(O)(C)C
InChI	1/C28H39NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,16,20-23,29-32H,9-15H2,1-4H3
InChI_3D	1S/C28H39NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,16,20-23,29-32H,9-15H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1
AuxInfo	1/0/N:25,26,24,23,1,2,3,4,10,11,12,13,9,14,27,15,5,6,7,16,18,17,19,8,28,21,20,22,29,32,31,33,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;s12;;s9s10;s11;s12;s14;s14;s8s15;s13s16s20;s16s17s18;s20;s21;;;s22;s19s25s26;s7s8;s17s19;s18;s27;s28;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s31;s32;s33;/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;3.3917,-.6672,0;5.0608,-1.4103,0;5.5608,-2.2764,0;4.0608,-4.8744,0;3.5608,-4.0084,0;7.0608,-4.8744,0;4.0608,-1.4103,0;5.0608,-3.1424,0;5.0608,-4.8744,0;6.5608,-4.0084,0;6.5608,-5.7405,0;3.5608,-2.2764,0;4.0608,-3.1424,0;5.5608,-4.0084,0;4.5608,-2.2764,0;2.3108,-3.1424,0;7.2417,-7.6375,0;6.0833,-8.4487,0;6.0608,-4.8744,0;6.2569,-7.4639,0;1.6691,-2.4752,0;5.5608,-5.7405,0;8.2053,-3.4099,0;6.5608,-5.7405,0;5.2721,-7.2902,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.1417,-.2342,0;3.7962,-.3733,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;4.1476,-5.3669,0;3.591,-5.0455,0;3.1778,-4.3298,0;3.1778,-3.687,0;7.4438,-4.5531,0;7.4438,-5.1958,0;3.5636,-1.4626,0;4.8108,-3.5754,0;4.8108,-4.4414,0;6.474,-3.516,0;7.0307,-5.9115,0;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;7.1549,-8.1299,0;7.3286,-7.1451,0;7.7341,-7.7244,0;6.5757,-8.5355,0;5.5909,-8.3619,0;5.9965,-8.9411,0;5.6278,-5.1244,0;6.4938,-4.6244,0;1.5652,-2.9643,0;8.2921,-2.9175,0;6.3108,-6.1735,0;4.9507,-7.6733,0;
Duplicates	ChEBI192689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192689.sdf