CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12047 (9779)

Formula C₂₀H₂₀N₄O₃

MW 364.4

InChIKey RVAQIUULWULRNW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.2539

PSA 96.07

MR 105.005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.12957

PM7_Total_Energy_ev -4355.9382

PM7_Electronic_Energy_ev -36167.23661

PM7_Dipole_Debye 5.58319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.377

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 355.73

PM7_COSMO_Volue_cubic_ang 430.87

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.377

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.4006981421243587

OPENEYE_Name 3-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(1-methylindol-5-yl)-1~{H}-1,2,4-triazol-5-one

SMILES c1cc(cc2c1n(cc2)C)n3c(n[nH]c3=O)c4cc(c(cc4O)O)C(C)C

Canonical_SMILES Oc1cc(O)c(cc1c1n[nH]c(=O)n1c1ccc2c(c1)ccn2C)C(C)C

InChI 1/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)/f/h22H

InChI_3D 1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)

AuxInfo 1/1/N:17,18,19,2,1,3,7,4,5,6,20,8,12,10,9,11,14,13,15,16,21,23,22,24,27,26,25/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3s4;d5;s5;s1d8;s2d4;d6s9;s6d10;s9;;;;;s10s17s18;d15;s7s11s19;s16s21;s12s15s16;d16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;s26;s27;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;.633,-2.7294,0;.2217,-4.6919,0;3.2858,.5023,0;1.736,-.0012,0;-.3168,-3.0425,0;1.3809,-3.401,0;1.736,1.0058,0;;-.5262,-4.0203,0;1.1791,-4.3857,0;-1.6188,-1.8732,0;-2.4289,-.473,0;2.6437,-4.0376,0;2.0175,-2.1382,0;3.0028,2.268,0;2.3306,-3.0879,0;-2.598,-2.084,0;2.6938,1.3169,0;-3.1007,-1.2142,0;-1.5143,-.8772,0;-2.6365,.5052,0;-1.4773,-4.3292,0;2.4811,-5.5549,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;.7356,-2.24,0;.117,-5.1808,0;3.7858,.5023,0;2.1689,-4.1942,0;3.1186,-3.8811,0;2.8003,-4.5125,0;2.4924,-1.9816,0;1.5427,-2.2947,0;1.861,-1.6633,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.8055,-2.9314,0;-3.5979,-1.1613,0;-1.5813,-4.8183,0;2.3778,-6.0441,0;

Duplicates DB12047

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12047.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12047.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12047.sdf

Formula	C₂₀H₂₀N₄O₃
MW	364.4
InChIKey	RVAQIUULWULRNW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.2539
PSA	96.07
MR	105.005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.12957
PM7_Total_Energy_ev	-4355.9382
PM7_Electronic_Energy_ev	-36167.23661
PM7_Dipole_Debye	5.58319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.377
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	355.73
PM7_COSMO_Volue_cubic_ang	430.87
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.377
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.4006981421243587
OPENEYE_Name	3-(2,4-dihydroxy-5-isopropyl-phenyl)-4-(1-methylindol-5-yl)-1~{H}-1,2,4-triazol-5-one
SMILES	c1cc(cc2c1n(cc2)C)n3c(n[nH]c3=O)c4cc(c(cc4O)O)C(C)C
Canonical_SMILES	Oc1cc(O)c(cc1c1n[nH]c(=O)n1c1ccc2c(c1)ccn2C)C(C)C
InChI	1/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)/f/h22H
InChI_3D	1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
AuxInfo	1/1/N:17,18,19,2,1,3,7,4,5,6,20,8,12,10,9,11,14,13,15,16,21,23,22,24,27,26,25/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3s4;d5;s5;s1d8;s2d4;d6s9;s6d10;s9;;;;;s10s17s18;d15;s7s11s19;s16s21;s12s15s16;d16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;s26;s27;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;.633,-2.7294,0;.2217,-4.6919,0;3.2858,.5023,0;1.736,-.0012,0;-.3168,-3.0425,0;1.3809,-3.401,0;1.736,1.0058,0;;-.5262,-4.0203,0;1.1791,-4.3857,0;-1.6188,-1.8732,0;-2.4289,-.473,0;2.6437,-4.0376,0;2.0175,-2.1382,0;3.0028,2.268,0;2.3306,-3.0879,0;-2.598,-2.084,0;2.6938,1.3169,0;-3.1007,-1.2142,0;-1.5143,-.8772,0;-2.6365,.5052,0;-1.4773,-4.3292,0;2.4811,-5.5549,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;.7356,-2.24,0;.117,-5.1808,0;3.7858,.5023,0;2.1689,-4.1942,0;3.1186,-3.8811,0;2.8003,-4.5125,0;2.4924,-1.9816,0;1.5427,-2.2947,0;1.861,-1.6633,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.8055,-2.9314,0;-3.5979,-1.1613,0;-1.5813,-4.8183,0;2.3778,-6.0441,0;
Duplicates	DB12047
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12047.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12047.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12047.sdf