CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189002 (2531027)

Formula C₂₉H₃₃NO₆

MW 491.58

InChIKey DWEOTFGOQLGAHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.0916

PSA 87.86

MR 138.444

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.87448

PM7_Total_Energy_ev -5963.4449

PM7_Electronic_Energy_ev -56120.85789

PM7_Dipole_Debye 5.097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 497.55

PM7_COSMO_Volue_cubic_ang 610.21

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 3.3005414300805493

OPENEYE_Name 4-methoxy-5-methyl-6-[(1~{E},3~{E},5~{E})-6-[(1~{R},3~{R},5~{S},7~{R},8~{S})-1,3,5,7-tetramethyl-8-(pyridine-2-carbonyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]pyran-2-one

SMILES c1ccnc(c1)C(=O)C2C3(CC(OC2(C(O3)C)C)(C=CC=CC=Cc4c(c(cc(=O)o4)OC)C)C)C

Canonical_SMILES COc1cc(=O)oc(c1C)/C=C/C=C/C=C/[C@@]1(C)C[C@]2(C)O[C@@H]([C@](O1)([C@H]2C(=O)c1ccccn1)C)C

InChI 1/C29H33NO6/c1-19-22(34-24(31)17-23(19)33-6)14-9-7-8-11-15-27(3)18-28(4)26(29(5,36-27)20(2)35-28)25(32)21-13-10-12-16-30-21/h7-17,20,26H,18H2,1-6H3

InChI_3D 1S/C29H33NO6/c1-19-22(34-24(31)17-23(19)33-6)14-9-7-8-11-15-27(3)18-28(4)26(29(5,36-27)20(2)35-28)25(32)21-13-10-12-16-30-21/h7-17,20,26H,18H2,1-6H3/b8-7+,14-9+,15-11+/t20-,26+,27+,28+,29+/m1/s1

AuxInfo 1/0/N:24,25,26,27,28,29,13,14,12,1,15,2,3,11,16,4,6,18,7,20,5,9,8,10,17,19,21,22,23,30,31,32,36,33,34,35/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d7;s6;s9;w11;s12;w13;s14;w15;s5;;s17;;s16s18;s18s19;s19s20;s7;s20;s21;s22;s23;;d4s5;d10;d17;s9s10;s20s22;s21s23;s8s29;s1;s2;s3;s4;s6;s11;s12;s13;s14;s15;s16;s18;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.4587,-4.8633,0;5.3221,-3.3584,0;5.3219,-4.3584,0;4.4502,-2.8582,0;3.5868,-4.3631,0;4.4504,-1.8582,0;3.5845,-1.358,0;3.5847,-.358,0;2.7188,.1422,0;2.719,1.1422,0;1.8531,1.6424,0;2.3856,2.3732,0;1.51,4.3315,0;2.3908,4.1232,0;3.8167,4.9449,0;1.8535,3.3924,0;2.1551,5.1029,0;3.488,3.9882,0;6.8365,-2.4815,0;4.7728,6.4106,0;.1303,3.0873,0;1.0433,6.4544,0;5.0121,3.1282,0;7.0539,-4.3537,0;0,2.0104,0;2.7236,-4.868,0;3.2502,1.8707,0;3.5781,-3.358,0;3.0486,5.5939,0;2.8429,3.2168,0;6.1893,-4.8561,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.4608,-5.3633,0;4.8835,-1.6083,0;3.1514,-1.6079,0;4.0178,-.1081,0;2.2857,-.1077,0;3.1521,1.3921,0;1.42,1.3925,0;1.0774,4.0808,0;1.1879,4.714,0;1.8942,4.0651,0;4.266,4.7254,0;6.5859,-2.0488,0;7.0871,-2.9142,0;7.2692,-2.2309,0;4.354,6.6838,0;5.1916,6.1375,0;5.046,6.8294,0;.2175,2.595,0;.0431,3.5797,0;-.3621,3.0001,0;1.4295,6.772,0;.6572,6.1367,0;.7257,6.8405,0;5.2578,3.5636,0;4.7664,2.6927,0;5.4475,2.8824,0;6.8028,-3.9214,0;7.3051,-4.786,0;7.4863,-4.1025,0;

Duplicates CHEMBL5189002

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189002.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189002.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189002.sdf

Formula	C₂₉H₃₃NO₆
MW	491.58
InChIKey	DWEOTFGOQLGAHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.0916
PSA	87.86
MR	138.444
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.87448
PM7_Total_Energy_ev	-5963.4449
PM7_Electronic_Energy_ev	-56120.85789
PM7_Dipole_Debye	5.097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	497.55
PM7_COSMO_Volue_cubic_ang	610.21
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	3.3005414300805493
OPENEYE_Name	4-methoxy-5-methyl-6-[(1~{E},3~{E},5~{E})-6-[(1~{R},3~{R},5~{S},7~{R},8~{S})-1,3,5,7-tetramethyl-8-(pyridine-2-carbonyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]pyran-2-one
SMILES	c1ccnc(c1)C(=O)C2C3(CC(OC2(C(O3)C)C)(C=CC=CC=Cc4c(c(cc(=O)o4)OC)C)C)C
Canonical_SMILES	COc1cc(=O)oc(c1C)/C=C/C=C/C=C/[C@@]1(C)C[C@]2(C)O[C@@H]([C@](O1)([C@H]2C(=O)c1ccccn1)C)C
InChI	1/C29H33NO6/c1-19-22(34-24(31)17-23(19)33-6)14-9-7-8-11-15-27(3)18-28(4)26(29(5,36-27)20(2)35-28)25(32)21-13-10-12-16-30-21/h7-17,20,26H,18H2,1-6H3
InChI_3D	1S/C29H33NO6/c1-19-22(34-24(31)17-23(19)33-6)14-9-7-8-11-15-27(3)18-28(4)26(29(5,36-27)20(2)35-28)25(32)21-13-10-12-16-30-21/h7-17,20,26H,18H2,1-6H3/b8-7+,14-9+,15-11+/t20-,26+,27+,28+,29+/m1/s1
AuxInfo	1/0/N:24,25,26,27,28,29,13,14,12,1,15,2,3,11,16,4,6,18,7,20,5,9,8,10,17,19,21,22,23,30,31,32,36,33,34,35/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d7;s6;s9;w11;s12;w13;s14;w15;s5;;s17;;s16s18;s18s19;s19s20;s7;s20;s21;s22;s23;;d4s5;d10;d17;s9s10;s20s22;s21s23;s8s29;s1;s2;s3;s4;s6;s11;s12;s13;s14;s15;s16;s18;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.4587,-4.8633,0;5.3221,-3.3584,0;5.3219,-4.3584,0;4.4502,-2.8582,0;3.5868,-4.3631,0;4.4504,-1.8582,0;3.5845,-1.358,0;3.5847,-.358,0;2.7188,.1422,0;2.719,1.1422,0;1.8531,1.6424,0;2.3856,2.3732,0;1.51,4.3315,0;2.3908,4.1232,0;3.8167,4.9449,0;1.8535,3.3924,0;2.1551,5.1029,0;3.488,3.9882,0;6.8365,-2.4815,0;4.7728,6.4106,0;.1303,3.0873,0;1.0433,6.4544,0;5.0121,3.1282,0;7.0539,-4.3537,0;0,2.0104,0;2.7236,-4.868,0;3.2502,1.8707,0;3.5781,-3.358,0;3.0486,5.5939,0;2.8429,3.2168,0;6.1893,-4.8561,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.4608,-5.3633,0;4.8835,-1.6083,0;3.1514,-1.6079,0;4.0178,-.1081,0;2.2857,-.1077,0;3.1521,1.3921,0;1.42,1.3925,0;1.0774,4.0808,0;1.1879,4.714,0;1.8942,4.0651,0;4.266,4.7254,0;6.5859,-2.0488,0;7.0871,-2.9142,0;7.2692,-2.2309,0;4.354,6.6838,0;5.1916,6.1375,0;5.046,6.8294,0;.2175,2.595,0;.0431,3.5797,0;-.3621,3.0001,0;1.4295,6.772,0;.6572,6.1367,0;.7257,6.8405,0;5.2578,3.5636,0;4.7664,2.6927,0;5.4475,2.8824,0;6.8028,-3.9214,0;7.3051,-4.786,0;7.4863,-4.1025,0;
Duplicates	CHEMBL5189002
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189002.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189002.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189002.sdf