CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192681_t1 (2535100)

Formula C₂₆H₂₃N₃O₄

MW 441.49

InChIKey GRAQYRDUOHAJSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.1821

PSA 97.47

MR 128.693

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.39442

PM7_Total_Energy_ev -5241.07511

PM7_Electronic_Energy_ev -46442.54048

PM7_Dipole_Debye 10.90406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.679

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 444.48

PM7_COSMO_Volue_cubic_ang 519.45

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 7.679

PM7_Energy_Gap_ev 6.474

PM7_Global_Hardness_ev 3.237

PM7_Global_Softness_ev 0.3089280197713933

PM7_Chemical_Potential_ev -4.442

PM7_Electronigativity_ev 4.442

PM7_Back_Donation_Energy_ev -0.80925

PM7_Electrophilicity_ev 3.0477856039542788

OPENEYE_Name [1,4-dihydroxy-3-(2-methylprop-1-enyl)-2-naphthyl] (~{Z})-3-[1-(p-tolyl)triazol-4-yl]prop-2-enoate

SMILES c1ccc2c(c1)c(c(c(c2O)OC(=O)C=Cc3cn(nn3)c4ccc(cc4)C)C=C(C)C)O

Canonical_SMILES O=C(Oc1c(C=C(C)C)c(O)c2c(c1O)cccc2)/C=Cc1nnn(c1)c1ccc(cc1)C

InChI 1/C26H23N3O4/c1-16(2)14-22-24(31)20-6-4-5-7-21(20)25(32)26(22)33-23(30)13-10-18-15-29(28-27-18)19-11-8-17(3)9-12-19/h4-15,31-32H,1-3H3

InChI_3D 1S/C26H23N3O4/c1-16(2)14-22-24(31)20-6-4-5-7-21(20)25(32)26(22)33-23(30)13-10-18-15-29(28-27-18)19-11-8-17(3)9-12-19/h4-15,31-32H,1-3H3/b13-10-

AuxInfo 1/0/N:23,24,22,1,2,3,4,5,6,25,7,8,26,19,9,20,12,14,13,10,11,17,21,15,16,18,27,28,29,32,30,31,33/E:(1,2)(8,9)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;d9;s10;s11;d15;d16s17;s17;d19;;s12;s20;s20;s14;s21w25;s14;d27;s9s13s28;s15;s16;d21;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s30;s31;/rC:-4.8178,-6.5126,0;-3.8177,-6.6187,0;-5.2212,-5.597,0;-3.2211,-5.8093,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-4.6344,-4.7852,0;-3.6344,-4.8926,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;-5.039,-3.8706,0;-3.0392,-4.0856,0;-4.4488,-3.0574,0;-3.4488,-3.1649,0;-5.1591,-1.458,0;-4.5705,-.6496,0;-1.8656,-2.4625,0;.8012,4.6012,0;-4.9764,.2643,0;-3.5761,-.755,0;-.2823,-1.76,0;-1.2767,-1.6542,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-6.0334,-3.7652,0;-2.0451,-4.1938,0;-1.46,-3.3765,0;-2.86,-2.3566,0;-5.1126,-6.9163,0;-3.6161,-7.0763,0;-5.7184,-5.5443,0;-2.7239,-5.8621,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;-5.6563,-1.4053,0;.3012,4.6004,0;1.3012,4.602,0;.8004,5.1012,0;-5.4334,.0614,0;-4.5195,.4673,0;-5.1794,.7213,0;-3.5234,-.2578,0;-3.6288,-1.2522,0;-3.0789,-.8077,0;-.0796,-2.2171,0;-1.4795,-1.1972,0;-6.2364,-3.3082,0;-1.8434,-4.6513,0;

Duplicates CHEMBL5192681_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t1.sdf

Formula	C₂₆H₂₃N₃O₄
MW	441.49
InChIKey	GRAQYRDUOHAJSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.1821
PSA	97.47
MR	128.693
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.39442
PM7_Total_Energy_ev	-5241.07511
PM7_Electronic_Energy_ev	-46442.54048
PM7_Dipole_Debye	10.90406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.679
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	444.48
PM7_COSMO_Volue_cubic_ang	519.45
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	7.679
PM7_Energy_Gap_ev	6.474
PM7_Global_Hardness_ev	3.237
PM7_Global_Softness_ev	0.3089280197713933
PM7_Chemical_Potential_ev	-4.442
PM7_Electronigativity_ev	4.442
PM7_Back_Donation_Energy_ev	-0.80925
PM7_Electrophilicity_ev	3.0477856039542788
OPENEYE_Name	[1,4-dihydroxy-3-(2-methylprop-1-enyl)-2-naphthyl] (~{Z})-3-[1-(p-tolyl)triazol-4-yl]prop-2-enoate
SMILES	c1ccc2c(c1)c(c(c(c2O)OC(=O)C=Cc3cn(nn3)c4ccc(cc4)C)C=C(C)C)O
Canonical_SMILES	O=C(Oc1c(C=C(C)C)c(O)c2c(c1O)cccc2)/C=Cc1nnn(c1)c1ccc(cc1)C
InChI	1/C26H23N3O4/c1-16(2)14-22-24(31)20-6-4-5-7-21(20)25(32)26(22)33-23(30)13-10-18-15-29(28-27-18)19-11-8-17(3)9-12-19/h4-15,31-32H,1-3H3
InChI_3D	1S/C26H23N3O4/c1-16(2)14-22-24(31)20-6-4-5-7-21(20)25(32)26(22)33-23(30)13-10-18-15-29(28-27-18)19-11-8-17(3)9-12-19/h4-15,31-32H,1-3H3/b13-10-
AuxInfo	1/0/N:23,24,22,1,2,3,4,5,6,25,7,8,26,19,9,20,12,14,13,10,11,17,21,15,16,18,27,28,29,32,30,31,33/E:(1,2)(8,9)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;d9;s10;s11;d15;d16s17;s17;d19;;s12;s20;s20;s14;s21w25;s14;d27;s9s13s28;s15;s16;d21;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s30;s31;/rC:-4.8178,-6.5126,0;-3.8177,-6.6187,0;-5.2212,-5.597,0;-3.2211,-5.8093,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-4.6344,-4.7852,0;-3.6344,-4.8926,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;-5.039,-3.8706,0;-3.0392,-4.0856,0;-4.4488,-3.0574,0;-3.4488,-3.1649,0;-5.1591,-1.458,0;-4.5705,-.6496,0;-1.8656,-2.4625,0;.8012,4.6012,0;-4.9764,.2643,0;-3.5761,-.755,0;-.2823,-1.76,0;-1.2767,-1.6542,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-6.0334,-3.7652,0;-2.0451,-4.1938,0;-1.46,-3.3765,0;-2.86,-2.3566,0;-5.1126,-6.9163,0;-3.6161,-7.0763,0;-5.7184,-5.5443,0;-2.7239,-5.8621,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;-5.6563,-1.4053,0;.3012,4.6004,0;1.3012,4.602,0;.8004,5.1012,0;-5.4334,.0614,0;-4.5195,.4673,0;-5.1794,.7213,0;-3.5234,-.2578,0;-3.6288,-1.2522,0;-3.0789,-.8077,0;-.0796,-2.2171,0;-1.4795,-1.1972,0;-6.2364,-3.3082,0;-1.8434,-4.6513,0;
Duplicates	CHEMBL5192681_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192681_t1.sdf