CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186420 (2528272)

Formula C₂₈H₃₇NO₅

MW 467.6

InChIKey BXGYSFFJFNFYKT-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.1683

PSA 102.78

MR 130.882

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.46808

PM7_Total_Energy_ev -5601.86056

PM7_Electronic_Energy_ev -58284.77131

PM7_Dipole_Debye 3.49235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.113

PM7_LUMO_Energy_ev 0.047

PM7_COSMO_Area_square_ang 427.78

PM7_COSMO_Volue_cubic_ang 564.78

PM7_Electron_Affinity_ev -0.047

PM7_Ionization_Energy_ev 8.113

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -4.033

PM7_Electronigativity_ev 4.033

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 1.9932707107843137

OPENEYE_Name (1~{S},2~{S},5~{S},7~{S},9~{R},10~{S},11~{R},14~{S})-9-hydroxy-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-tetraene-10-carboxylic acid

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

Canonical_SMILES OC(=O)[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/C28H37NO5/c1-25(2,33)22-14-20(30)28(24(31)32)19-10-9-15-13-17-16-7-5-6-8-18(16)29-23(17)27(15,4)26(19,3)12-11-21(28)34-22/h5-8,15,19-22,29-30,33H,9-14H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H37NO5/c1-25(2,33)22-14-20(30)28(24(31)32)19-10-9-15-13-17-16-7-5-6-8-18(16)29-23(17)27(15,4)26(19,3)12-11-21(28)34-22/h5-8,15,19-22,29-30,33H,9-14H2,1-4H3,(H,31,32)/t15-,19+,20+,21-,22-,26-,27+,28-/m0/s1

AuxInfo 1/1/N:26,27,25,24,1,2,3,4,11,12,13,14,10,15,16,5,6,7,17,19,18,20,8,9,28,23,21,22,29,33,30,32,34,31/E:(1,2)(31,32)/F:26,27,25,24,1,2,3,4,11,12,13,14,10,15,16,5,6,7,17,19,18,20,8,9,28,23,21,22,29,33,32,30,34,31/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;s11;;s13;;s10s11;s12;s13;s15;s15;s8s16;s9s17s18s19;s14s17s21;s21;s23;;;s20s26s27;s7s8;d9;s18s20;s9;s19;s28;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s32;s33;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;6.4358,-5.524,0;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;5.5608,-4.0084,0;4.0608,-3.1424,0;4.5608,-2.2764,0;2.3108,-3.1424,0;7.8633,-7.2787,0;9.145,-6.681,0;8.2053,-6.339,0;1.6691,-2.4752,0;7.4358,-5.524,0;5.5608,-5.7405,0;5.9358,-6.39,0;8.2053,-3.4099,0;8.5473,-5.3993,0;-.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;6.474,-6.2329,0;4.5608,-2.7764,0;4.5608,-1.7764,0;5.0608,-2.2764,0;2.3108,-2.6424,0;2.3108,-3.6424,0;1.8108,-3.1424,0;8.3331,-7.4497,0;7.3934,-7.1077,0;7.6923,-7.7486,0;9.316,-6.2112,0;8.974,-7.1509,0;9.6148,-6.852,0;1.5652,-2.9643,0;5.4358,-6.39,0;8.2921,-2.9175,0;9.0397,-5.3125,0;

Duplicates CHEMBL5186420

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186420.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186420.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186420.sdf

Formula	C₂₈H₃₇NO₅
MW	467.6
InChIKey	BXGYSFFJFNFYKT-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.1683
PSA	102.78
MR	130.882
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.46808
PM7_Total_Energy_ev	-5601.86056
PM7_Electronic_Energy_ev	-58284.77131
PM7_Dipole_Debye	3.49235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.113
PM7_LUMO_Energy_ev	0.047
PM7_COSMO_Area_square_ang	427.78
PM7_COSMO_Volue_cubic_ang	564.78
PM7_Electron_Affinity_ev	-0.047
PM7_Ionization_Energy_ev	8.113
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-4.033
PM7_Electronigativity_ev	4.033
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	1.9932707107843137
OPENEYE_Name	(1~{S},2~{S},5~{S},7~{S},9~{R},10~{S},11~{R},14~{S})-9-hydroxy-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-tetraene-10-carboxylic acid
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C5(C(CC(O6)C(C)(C)O)O)C(=O)O)C)C
Canonical_SMILES	OC(=O)[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/C28H37NO5/c1-25(2,33)22-14-20(30)28(24(31)32)19-10-9-15-13-17-16-7-5-6-8-18(16)29-23(17)27(15,4)26(19,3)12-11-21(28)34-22/h5-8,15,19-22,29-30,33H,9-14H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H37NO5/c1-25(2,33)22-14-20(30)28(24(31)32)19-10-9-15-13-17-16-7-5-6-8-18(16)29-23(17)27(15,4)26(19,3)12-11-21(28)34-22/h5-8,15,19-22,29-30,33H,9-14H2,1-4H3,(H,31,32)/t15-,19+,20+,21-,22-,26-,27+,28-/m0/s1
AuxInfo	1/1/N:26,27,25,24,1,2,3,4,11,12,13,14,10,15,16,5,6,7,17,19,18,20,8,9,28,23,21,22,29,33,30,32,34,31/E:(1,2)(31,32)/F:26,27,25,24,1,2,3,4,11,12,13,14,10,15,16,5,6,7,17,19,18,20,8,9,28,23,21,22,29,33,32,30,34,31/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;s11;;s13;;s10s11;s12;s13;s15;s15;s8s16;s9s17s18s19;s14s17s21;s21;s23;;;s20s26s27;s7s8;d9;s18s20;s9;s19;s28;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s32;s33;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;6.4358,-5.524,0;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;5.5608,-4.0084,0;4.0608,-3.1424,0;4.5608,-2.2764,0;2.3108,-3.1424,0;7.8633,-7.2787,0;9.145,-6.681,0;8.2053,-6.339,0;1.6691,-2.4752,0;7.4358,-5.524,0;5.5608,-5.7405,0;5.9358,-6.39,0;8.2053,-3.4099,0;8.5473,-5.3993,0;-.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;6.474,-6.2329,0;4.5608,-2.7764,0;4.5608,-1.7764,0;5.0608,-2.2764,0;2.3108,-2.6424,0;2.3108,-3.6424,0;1.8108,-3.1424,0;8.3331,-7.4497,0;7.3934,-7.1077,0;7.6923,-7.7486,0;9.316,-6.2112,0;8.974,-7.1509,0;9.6148,-6.852,0;1.5652,-2.9643,0;5.4358,-6.39,0;8.2921,-2.9175,0;9.0397,-5.3125,0;
Duplicates	CHEMBL5186420
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186420.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186420.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186420.sdf