CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196189_t1 (2538942)

Formula C₂₃H₃₃NO₃

MW 371.52

InChIKey ZEHMACBYDSMLNX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.8069

PSA 62.32

MR 115.65

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.6117

PM7_Total_Energy_ev -4341.36474

PM7_Electronic_Energy_ev -37788.59013

PM7_Dipole_Debye 10.0607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 420.42

PM7_COSMO_Volue_cubic_ang 518.17

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.3776805318370333

OPENEYE_Name 2-[(1~{E},3~{S},5~{E},7~{E},9~{R},10~{S},11~{E})-10-hydroxy-3,7,9-trimethyl-trideca-1,5,7,11-tetraenyl]-6-methoxy-3-methyl-1~{H}-pyridin-4-one

SMILES c1c([nH]c(c(c1=O)C)C=CC(C)CC=CC(=CC(C)C(C=CC)O)C)OC

Canonical_SMILES C/C=C/[C@@H]([C@@H](/C=C(/C=C/C[C@@H](/C=C/c1[nH]c(OC)cc(=O)c1C)C)C)C)O

InChI 1/C23H33NO3/c1-7-9-21(25)18(4)14-17(3)11-8-10-16(2)12-13-20-19(5)22(26)15-23(24-20)27-6/h7-9,11-16,18,21,25H,10H2,1-6H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H33NO3/c1-7-9-21(25)18(4)14-17(3)11-8-10-16(2)12-13-20-19(5)22(26)15-23(24-20)27-6/h7-9,11-16,18,21,25H,10H2,1-6H3,(H,24,26)/b9-7+,11-8+,13-12+,17-14+/t16-,18+,21-/m0/s1

AuxInfo 1/1/N:15,17,16,18,14,19,8,7,9,21,6,11,20,10,1,13,12,22,2,3,23,5,4,24,26,25,27/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;;w6;;w8;;;s6w10;s11;s2;s8;s12;s13;;;s3w11;s7s13;s10s18;s9s22;s3s4;d5;s23;s4s19;s1;s6;s7;s8;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s23;s24;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;2.9747,4.5946,0;2.4722,3.73,0;3.1212,8.8262,0;3.9857,8.3237,0;2.9798,6.3266,0;2.5995,1.4976,0;2.4773,5.4621,0;3.467,1.995,0;2.3818,-.3797,0;3.1241,9.8262,0;1.4773,5.465,0;3.9645,1.1275,0;3.9769,5.3237,0;-2.5995,1.4976,0;1.735,2.0001,0;2.9696,2.8625,0;3.9798,6.3237,0;3.9828,7.3237,0;0,2.0104,0;0,-1,0;4.9828,7.3207,0;-1.735,2.0001,0;-1.3001,.2469,0;3.4747,4.5931,0;1.9722,3.7315,0;2.6874,8.5775,0;4.4195,8.5724,0;2.7311,6.7604,0;2.5981,.9976,0;3.9008,2.2438,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;3.6241,9.8247,0;2.6241,9.8277,0;3.1256,10.3262,0;1.4787,5.965,0;1.4758,4.965,0;.9773,5.4665,0;3.5307,.8788,0;4.3982,1.3763,0;4.2132,.6938,0;4.4769,5.3222,0;3.4769,5.3251,0;3.9754,4.8237,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.0318,1.2463,0;1.7365,2.5001,0;2.5358,2.6138,0;3.4033,3.1113,0;4.4798,6.3222,0;3.4828,7.3251,0;0,2.5104,0;5.234,7.753,0;

Duplicates CHEMBL5196189_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t1.sdf

Formula	C₂₃H₃₃NO₃
MW	371.52
InChIKey	ZEHMACBYDSMLNX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.8069
PSA	62.32
MR	115.65
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.6117
PM7_Total_Energy_ev	-4341.36474
PM7_Electronic_Energy_ev	-37788.59013
PM7_Dipole_Debye	10.0607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	420.42
PM7_COSMO_Volue_cubic_ang	518.17
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.3776805318370333
OPENEYE_Name	2-[(1~{E},3~{S},5~{E},7~{E},9~{R},10~{S},11~{E})-10-hydroxy-3,7,9-trimethyl-trideca-1,5,7,11-tetraenyl]-6-methoxy-3-methyl-1~{H}-pyridin-4-one
SMILES	c1c([nH]c(c(c1=O)C)C=CC(C)CC=CC(=CC(C)C(C=CC)O)C)OC
Canonical_SMILES	C/C=C/[C@@H]([C@@H](/C=C(/C=C/C[C@@H](/C=C/c1[nH]c(OC)cc(=O)c1C)C)C)C)O
InChI	1/C23H33NO3/c1-7-9-21(25)18(4)14-17(3)11-8-10-16(2)12-13-20-19(5)22(26)15-23(24-20)27-6/h7-9,11-16,18,21,25H,10H2,1-6H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H33NO3/c1-7-9-21(25)18(4)14-17(3)11-8-10-16(2)12-13-20-19(5)22(26)15-23(24-20)27-6/h7-9,11-16,18,21,25H,10H2,1-6H3,(H,24,26)/b9-7+,11-8+,13-12+,17-14+/t16-,18+,21-/m0/s1
AuxInfo	1/1/N:15,17,16,18,14,19,8,7,9,21,6,11,20,10,1,13,12,22,2,3,23,5,4,24,26,25,27/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s2;;w6;;w8;;;s6w10;s11;s2;s8;s12;s13;;;s3w11;s7s13;s10s18;s9s22;s3s4;d5;s23;s4s19;s1;s6;s7;s8;s9;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s21;s22;s23;s24;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;2.9747,4.5946,0;2.4722,3.73,0;3.1212,8.8262,0;3.9857,8.3237,0;2.9798,6.3266,0;2.5995,1.4976,0;2.4773,5.4621,0;3.467,1.995,0;2.3818,-.3797,0;3.1241,9.8262,0;1.4773,5.465,0;3.9645,1.1275,0;3.9769,5.3237,0;-2.5995,1.4976,0;1.735,2.0001,0;2.9696,2.8625,0;3.9798,6.3237,0;3.9828,7.3237,0;0,2.0104,0;0,-1,0;4.9828,7.3207,0;-1.735,2.0001,0;-1.3001,.2469,0;3.4747,4.5931,0;1.9722,3.7315,0;2.6874,8.5775,0;4.4195,8.5724,0;2.7311,6.7604,0;2.5981,.9976,0;3.9008,2.2438,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;3.6241,9.8247,0;2.6241,9.8277,0;3.1256,10.3262,0;1.4787,5.965,0;1.4758,4.965,0;.9773,5.4665,0;3.5307,.8788,0;4.3982,1.3763,0;4.2132,.6938,0;4.4769,5.3222,0;3.4769,5.3251,0;3.9754,4.8237,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.0318,1.2463,0;1.7365,2.5001,0;2.5358,2.6138,0;3.4033,3.1113,0;4.4798,6.3222,0;3.4828,7.3251,0;0,2.5104,0;5.234,7.753,0;
Duplicates	CHEMBL5196189_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t1.sdf