CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191308_t0 (2533611)

Formula C₂₅H₃₇NO₄

MW 415.57

InChIKey RIJSKYPRXDCNDA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 5.4574

PSA 71.81

MR 125.354

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.78353

PM7_Total_Energy_ev -4936.31279

PM7_Electronic_Energy_ev -45452.90689

PM7_Dipole_Debye 2.40406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev 0.023

PM7_COSMO_Area_square_ang 460.24

PM7_COSMO_Volue_cubic_ang 571.62

PM7_Electron_Affinity_ev -0.023

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.178810065856705

OPENEYE_Name 2-[(2~{E},5~{E},7~{E},9~{R},10~{E},12~{S})-12-hydroxy-3,7,9,11-tetramethyl-trideca-2,5,7,10-tetraenyl]-5,6-dimethoxy-3-methyl-pyridin-4-ol

SMILES c1(c(c(c(nc1CC=C(C)CC=CC(=CC(C=C(C)C(C)O)C)C)OC)OC)O)C

Canonical_SMILES COc1nc(C/C=C(/C/C=C/C(=C/[C@H](/C=C(/[C@@H](O)C)C)C)/C)C)c(c(c1OC)O)C

InChI 1/C25H37NO4/c1-16(10-9-11-17(2)14-18(3)15-19(4)21(6)27)12-13-22-20(5)23(28)24(29-7)25(26-22)30-8/h9,11-12,14-15,18,21,27H,10,13H2,1-8H3,(H,26,28)/f/h28H

InChI_3D 1S/C25H37NO4/c1-16(10-9-11-17(2)14-18(3)15-19(4)21(6)27)12-13-22-20(5)23(28)24(29-7)25(26-22)30-8/h9,11-12,14-15,18,21,27H,10,13H2,1-8H3,(H,26,28)/b11-9+,16-12+,17-14+,19-15+/t18-,21+/m1/s1

AuxInfo 1/1/N:16,15,18,17,14,19,20,21,7,23,6,9,22,8,10,12,11,24,13,1,25,4,2,3,5,26,28,27,29,30/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;;w6;;;;s6w8;w9;w10;s1;s11;s12;s13;;;;;s4s9;s7s12;s8s10s18;s13s19;d4s5;s2;s25;s3s20;s5s21;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2548,5.4701,0;-.7452,5.4672,0;1.7522,6.3406,0;-1.2376,2.8676,0;1.3822,7.7055,0;.7522,6.3376,0;-1.7401,3.7322,0;1.3792,8.7055,0;-1.7328,-.0038,0;.2497,7.2022,0;-2.7401,3.7292,0;.5117,9.203,0;3.1172,6.7106,0;3.1083,9.7106,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-1.2427,4.5997,0;2.2497,7.2081,0;2.2438,9.2081,0;0,2.0104,0;0,-1,0;1.7412,10.0726,0;1.7328,-.0038,0;1.735,2.0001,0;.5061,5.0379,0;-.9965,5.8995,0;2.0035,5.9083,0;-.7376,2.8691,0;.9499,7.4542,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;.6819,7.4535,0;-.1826,6.9509,0;-.0016,7.6344,0;-2.7386,3.2292,0;-2.7416,4.2292,0;-3.2401,3.7278,0;.263,8.7692,0;.078,9.4517,0;.7604,9.6367,0;3.3659,7.1444,0;3.5509,6.4619,0;2.8684,6.2769,0;2.857,10.1429,0;3.3596,9.2783,0;3.5406,9.9619,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.9837,1.5664,0;-2.1687,2.2489,0;-.8089,4.351,0;-1.6764,4.8484,0;2.4984,7.6418,0;2.495,8.7758,0;-.433,-1.25,0;1.9899,10.5064,0;

Duplicates CHEMBL5191308_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t0.sdf

Formula	C₂₅H₃₇NO₄
MW	415.57
InChIKey	RIJSKYPRXDCNDA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	5.4574
PSA	71.81
MR	125.354
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.78353
PM7_Total_Energy_ev	-4936.31279
PM7_Electronic_Energy_ev	-45452.90689
PM7_Dipole_Debye	2.40406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	0.023
PM7_COSMO_Area_square_ang	460.24
PM7_COSMO_Volue_cubic_ang	571.62
PM7_Electron_Affinity_ev	-0.023
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.178810065856705
OPENEYE_Name	2-[(2~{E},5~{E},7~{E},9~{R},10~{E},12~{S})-12-hydroxy-3,7,9,11-tetramethyl-trideca-2,5,7,10-tetraenyl]-5,6-dimethoxy-3-methyl-pyridin-4-ol
SMILES	c1(c(c(c(nc1CC=C(C)CC=CC(=CC(C=C(C)C(C)O)C)C)OC)OC)O)C
Canonical_SMILES	COc1nc(C/C=C(/C/C=C/C(=C/[C@H](/C=C(/[C@@H](O)C)C)C)/C)C)c(c(c1OC)O)C
InChI	1/C25H37NO4/c1-16(10-9-11-17(2)14-18(3)15-19(4)21(6)27)12-13-22-20(5)23(28)24(29-7)25(26-22)30-8/h9,11-12,14-15,18,21,27H,10,13H2,1-8H3,(H,26,28)/f/h28H
InChI_3D	1S/C25H37NO4/c1-16(10-9-11-17(2)14-18(3)15-19(4)21(6)27)12-13-22-20(5)23(28)24(29-7)25(26-22)30-8/h9,11-12,14-15,18,21,27H,10,13H2,1-8H3,(H,26,28)/b11-9+,16-12+,17-14+,19-15+/t18-,21+/m1/s1
AuxInfo	1/1/N:16,15,18,17,14,19,20,21,7,23,6,9,22,8,10,12,11,24,13,1,25,4,2,3,5,26,28,27,29,30/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;;w6;;;;s6w8;w9;w10;s1;s11;s12;s13;;;;;s4s9;s7s12;s8s10s18;s13s19;d4s5;s2;s25;s3s20;s5s21;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2548,5.4701,0;-.7452,5.4672,0;1.7522,6.3406,0;-1.2376,2.8676,0;1.3822,7.7055,0;.7522,6.3376,0;-1.7401,3.7322,0;1.3792,8.7055,0;-1.7328,-.0038,0;.2497,7.2022,0;-2.7401,3.7292,0;.5117,9.203,0;3.1172,6.7106,0;3.1083,9.7106,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-1.2427,4.5997,0;2.2497,7.2081,0;2.2438,9.2081,0;0,2.0104,0;0,-1,0;1.7412,10.0726,0;1.7328,-.0038,0;1.735,2.0001,0;.5061,5.0379,0;-.9965,5.8995,0;2.0035,5.9083,0;-.7376,2.8691,0;.9499,7.4542,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;.6819,7.4535,0;-.1826,6.9509,0;-.0016,7.6344,0;-2.7386,3.2292,0;-2.7416,4.2292,0;-3.2401,3.7278,0;.263,8.7692,0;.078,9.4517,0;.7604,9.6367,0;3.3659,7.1444,0;3.5509,6.4619,0;2.8684,6.2769,0;2.857,10.1429,0;3.3596,9.2783,0;3.5406,9.9619,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.9837,1.5664,0;-2.1687,2.2489,0;-.8089,4.351,0;-1.6764,4.8484,0;2.4984,7.6418,0;2.495,8.7758,0;-.433,-1.25,0;1.9899,10.5064,0;
Duplicates	CHEMBL5191308_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t0.sdf