CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191308_t1 (2533612)

Formula C₂₅H₃₇NO₄

MW 415.57

InChIKey ZVAARGKIYJRWPB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 5.2056

PSA 71.55

MR 126.949

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.499

PM7_Total_Energy_ev -4935.93797

PM7_Electronic_Energy_ev -45089.14718

PM7_Dipole_Debye 7.63019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.054

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 470.26

PM7_COSMO_Volue_cubic_ang 575.8

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.054

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.154

PM7_Electronigativity_ev 4.154

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.212271282051282

OPENEYE_Name 2-[(1~{E},3~{S},5~{E},7~{E},9~{R},10~{E},12~{S})-12-hydroxy-3,7,9,11-tetramethyl-trideca-1,5,7,10-tetraenyl]-5,6-dimethoxy-3-methyl-1~{H}-pyridin-4-one

SMILES c1(c(=O)c(c([nH]c1C=CC(C)CC=CC(=CC(C=C(C)C(C)O)C)C)OC)OC)C

Canonical_SMILES COc1[nH]c(/C=C/[C@H](C/C=C/C(=C/[C@H](/C=C(/[C@@H](O)C)C)C)/C)C)c(c(=O)c1OC)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/h9,11-16,18,21,27H,10H2,1-8H3,(H,26,28)/f/h26H

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/h9,11-16,18,21,27H,10H2,1-8H3,(H,26,28)/b11-9+,13-12+,17-14+,19-15+/t16-,18+,21-/m0/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:s1;s2;d1;d3;;w6;;;;s6w8;s9;w10;s1;s11;s12;s13;;;;;s4w9;s7s12;s8s10s18;s13s19;s4s5;d2;s25;s3s20;s5s21;s6;s7;s8;s9;s10;s12;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;s23;s23;s24;s25;s26;s28;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.6106,5.2355,0;-1.6106,5.2326,0;.8869,6.106,0;-1.7379,3.0001,0;2.254,5.744,0;-.1131,6.103,0;-2.6054,3.4976,0;3.1215,5.2465,0;-1.7328,-.0038,0;-.6157,6.9676,0;-3.1029,2.6301,0;3.1244,4.2465,0;.5249,4.7389,0;4.8506,6.2516,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.108,4.3651,0;1.3894,5.2414,0;3.986,5.7491,0;0,2.0104,0;0,-1,0;3.4835,6.6136,0;1.7328,-.0038,0;1.735,2.0001,0;-.3593,4.8033,0;-1.8618,5.6648,0;1.1356,6.5397,0;-1.3057,3.2514,0;2.2525,6.244,0;-3.0392,3.7463,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.1834,7.2188,0;-1.0479,6.7163,0;-.8669,7.3998,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.3516,2.1963,0;2.6244,4.2451,0;3.6244,4.248,0;3.1259,3.7465,0;.7762,4.3066,0;.2736,5.1711,0;.0926,4.4876,0;4.5993,6.6839,0;5.1018,5.8194,0;5.2828,6.5029,0;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;-2.1673,1.7489,0;-1.6743,4.1164,0;-2.5417,4.6138,0;1.6407,4.8092,0;4.2373,5.3168,0;0,2.5104,0;3.7322,7.0474,0;

Duplicates CHEMBL5191308_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t1.sdf

Formula	C₂₅H₃₇NO₄
MW	415.57
InChIKey	ZVAARGKIYJRWPB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	5.2056
PSA	71.55
MR	126.949
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.499
PM7_Total_Energy_ev	-4935.93797
PM7_Electronic_Energy_ev	-45089.14718
PM7_Dipole_Debye	7.63019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.054
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	470.26
PM7_COSMO_Volue_cubic_ang	575.8
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.054
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.154
PM7_Electronigativity_ev	4.154
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.212271282051282
OPENEYE_Name	2-[(1~{E},3~{S},5~{E},7~{E},9~{R},10~{E},12~{S})-12-hydroxy-3,7,9,11-tetramethyl-trideca-1,5,7,10-tetraenyl]-5,6-dimethoxy-3-methyl-1~{H}-pyridin-4-one
SMILES	c1(c(=O)c(c([nH]c1C=CC(C)CC=CC(=CC(C=C(C)C(C)O)C)C)OC)OC)C
Canonical_SMILES	COc1[nH]c(/C=C/[C@H](C/C=C/C(=C/[C@H](/C=C(/[C@@H](O)C)C)C)/C)C)c(c(=O)c1OC)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/h9,11-16,18,21,27H,10H2,1-8H3,(H,26,28)/f/h26H
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/h9,11-16,18,21,27H,10H2,1-8H3,(H,26,28)/b11-9+,13-12+,17-14+,19-15+/t16-,18+,21-/m0/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:s1;s2;d1;d3;;w6;;;;s6w8;s9;w10;s1;s11;s12;s13;;;;;s4w9;s7s12;s8s10s18;s13s19;s4s5;d2;s25;s3s20;s5s21;s6;s7;s8;s9;s10;s12;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;s23;s23;s24;s25;s26;s28;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.6106,5.2355,0;-1.6106,5.2326,0;.8869,6.106,0;-1.7379,3.0001,0;2.254,5.744,0;-.1131,6.103,0;-2.6054,3.4976,0;3.1215,5.2465,0;-1.7328,-.0038,0;-.6157,6.9676,0;-3.1029,2.6301,0;3.1244,4.2465,0;.5249,4.7389,0;4.8506,6.2516,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.108,4.3651,0;1.3894,5.2414,0;3.986,5.7491,0;0,2.0104,0;0,-1,0;3.4835,6.6136,0;1.7328,-.0038,0;1.735,2.0001,0;-.3593,4.8033,0;-1.8618,5.6648,0;1.1356,6.5397,0;-1.3057,3.2514,0;2.2525,6.244,0;-3.0392,3.7463,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.1834,7.2188,0;-1.0479,6.7163,0;-.8669,7.3998,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.3516,2.1963,0;2.6244,4.2451,0;3.6244,4.248,0;3.1259,3.7465,0;.7762,4.3066,0;.2736,5.1711,0;.0926,4.4876,0;4.5993,6.6839,0;5.1018,5.8194,0;5.2828,6.5029,0;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;-2.1673,1.7489,0;-1.6743,4.1164,0;-2.5417,4.6138,0;1.6407,4.8092,0;4.2373,5.3168,0;0,2.5104,0;3.7322,7.0474,0;
Duplicates	CHEMBL5191308_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191308_t1.sdf