CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196189_t0 (2538941)

Formula C₂₃H₃₃NO₃

MW 371.52

InChIKey XYKOHYVQNHTQFG-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 2

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 3.57

logP 4.6464

PSA 62.32

MR 114.858

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.74387

PM7_Total_Energy_ev -4341.60768

PM7_Electronic_Energy_ev -38374.06596

PM7_Dipole_Debye 7.59508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 408.53

PM7_COSMO_Volue_cubic_ang 522.2

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 2.1828409618285183

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

SMILES c1c([nH]c(c(c1=O)C)CC=C(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(=C/Cc1[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/h7-9,11-12,14-15,18,21,25H,10,13H2,1-6H3,(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/h7-9,11-12,14-15,18,21,25H,10,13H2,1-6H3,(H,24,26)/b9-7+,11-8+,16-12+,17-14+/t18-,21+/m1/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;w11;s2;s8;s12;s13;;;s3s11;s7s13;s10s18;s9s22;s3s4;d5;s23;s4s19;s1;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;.0089,4.0052,0;.8764,4.5027,0;-5.1843,5.0206,0;-4.3168,5.518,0;-1.7232,4.0104,0;2.6025,2.4976,0;-.8557,4.5078,0;2.6054,3.4976,0;2.3818,-.3797,0;-5.1873,4.0206,0;-.8527,5.5078,0;3.4729,3.995,0;-3.0903,3.6484,0;-2.5995,1.4976,0;1.735,2.0001,0;1.7409,4.0001,0;-2.5877,4.5129,0;-3.4523,5.0155,0;0,2.0104,0;0,-1,0;-2.9497,5.88,0;-1.735,2.0001,0;-1.3001,.2469,0;.0074,3.5052,0;.8778,5.0027,0;-5.6166,5.2718,0;-4.3154,6.018,0;-1.7247,3.5104,0;3.0348,2.2463,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-4.6873,4.0191,0;-5.6873,4.0221,0;-5.1888,3.5206,0;-.3527,5.5063,0;-1.3527,5.5093,0;-.8513,6.0078,0;3.7217,3.5613,0;3.2242,4.4288,0;3.9067,4.2437,0;-3.5226,3.8996,0;-2.658,3.3971,0;-3.3416,3.2161,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.0318,1.2463,0;1.4863,2.4339,0;1.9837,1.5664,0;1.4896,3.5679,0;1.9922,4.4324,0;-2.3365,4.9452,0;-3.7036,4.5832,0;0,2.5104,0;-3.1985,6.3138,0;

Duplicates CHEMBL5196189_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t0.sdf

Formula	C₂₃H₃₃NO₃
MW	371.52
InChIKey	XYKOHYVQNHTQFG-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	2
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	3.57
logP	4.6464
PSA	62.32
MR	114.858
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.74387
PM7_Total_Energy_ev	-4341.60768
PM7_Electronic_Energy_ev	-38374.06596
PM7_Dipole_Debye	7.59508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	408.53
PM7_COSMO_Volue_cubic_ang	522.2
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	2.1828409618285183
OPENEYE_Name	2-[(2~{E},5~{E},7~{E},9~{R},10~{S},11~{E})-10-hydroxy-3,7,9-trimethyl-trideca-2,5,7,11-tetraenyl]-6-methoxy-3-methyl-1~{H}-pyridin-4-one
SMILES	c1c([nH]c(c(c1=O)C)CC=C(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(=C/Cc1[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/h7-9,11-12,14-15,18,21,25H,10,13H2,1-6H3,(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/h7-9,11-12,14-15,18,21,25H,10,13H2,1-6H3,(H,24,26)/b9-7+,11-8+,16-12+,17-14+/t18-,21+/m1/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;w11;s2;s8;s12;s13;;;s3s11;s7s13;s10s18;s9s22;s3s4;d5;s23;s4s19;s1;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;.0089,4.0052,0;.8764,4.5027,0;-5.1843,5.0206,0;-4.3168,5.518,0;-1.7232,4.0104,0;2.6025,2.4976,0;-.8557,4.5078,0;2.6054,3.4976,0;2.3818,-.3797,0;-5.1873,4.0206,0;-.8527,5.5078,0;3.4729,3.995,0;-3.0903,3.6484,0;-2.5995,1.4976,0;1.735,2.0001,0;1.7409,4.0001,0;-2.5877,4.5129,0;-3.4523,5.0155,0;0,2.0104,0;0,-1,0;-2.9497,5.88,0;-1.735,2.0001,0;-1.3001,.2469,0;.0074,3.5052,0;.8778,5.0027,0;-5.6166,5.2718,0;-4.3154,6.018,0;-1.7247,3.5104,0;3.0348,2.2463,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-4.6873,4.0191,0;-5.6873,4.0221,0;-5.1888,3.5206,0;-.3527,5.5063,0;-1.3527,5.5093,0;-.8513,6.0078,0;3.7217,3.5613,0;3.2242,4.4288,0;3.9067,4.2437,0;-3.5226,3.8996,0;-2.658,3.3971,0;-3.3416,3.2161,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-3.0318,1.2463,0;1.4863,2.4339,0;1.9837,1.5664,0;1.4896,3.5679,0;1.9922,4.4324,0;-2.3365,4.9452,0;-3.7036,4.5832,0;0,2.5104,0;-3.1985,6.3138,0;
Duplicates	CHEMBL5196189_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196189_t0.sdf