CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188941 (2530954)

Formula C₂₆H₂₆N₄O₃

MW 442.52

InChIKey QMKQBWBMFNHWCC-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.4903

PSA 85.13

MR 129.378

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.04888

PM7_Total_Energy_ev -5174.9061

PM7_Electronic_Energy_ev -48653.72487

PM7_Dipole_Debye 1.65904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 419.49

PM7_COSMO_Volue_cubic_ang 546.75

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.9320745688095524

OPENEYE_Name 4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-~{N}'-ethyl-benzohydrazide

SMILES c1ccc(cc1)CCn2c(=O)c3ccccc3n(c2=O)Cc4ccc(cc4)C(=O)NNCC

Canonical_SMILES CCNNC(=O)c1ccc(cc1)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1cccc2

InChI 1/C26H26N4O3/c1-2-27-28-24(31)21-14-12-20(13-15-21)18-30-23-11-7-6-10-22(23)25(32)29(26(30)33)17-16-19-8-4-3-5-9-19/h3-15,27H,2,16-18H2,1H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H26N4O3/c1-2-27-28-24(31)21-14-12-20(13-15-21)18-30-23-11-7-6-10-22(23)25(32)29(26(30)33)17-16-19-8-4-3-5-9-19/h3-15,27H,2,16-18H2,1H3,(H,28,31)

AuxInfo 1/1/N:22,26,1,3,4,2,5,9,10,6,13,11,12,7,8,23,25,24,16,17,15,14,18,21,19,20,30,29,28,27,33,31,32/E:(4,5)(8,9)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s8;s5;d6;s7d8;d9s10;s11d12;d13s14;s14;;s15;;s16;s17;s23;s22;s18s20s24;s19s20s25;s21;s26s29;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/rC:7.8137,-2.5032,0;;6.9491,-3.0057,0;7.8167,-1.5032,0;0,1.0056,0;.8679,-.4977,0;3.4592,5.0275,0;1.7242,5.0228,0;6.0786,-2.503,0;6.9462,-1.0005,0;3.4619,4.0223,0;1.7269,4.0176,0;.8679,1.5135,0;1.7371,0,0;2.5903,5.5227,0;6.0728,-1.4979,0;2.5958,3.5123,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5876,6.5227,0;3.4468,9.025,0;5.2068,-.9978,0;2.5985,2.5123,0;4.3408,-.4978,0;2.5822,8.5227,0;2.6012,1.5123,0;3.4748,.0023,0;1.7202,7.0203,0;1.7175,8.0203,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.4523,7.025,0;8.2467,-2.7533,0;-.4326,-.2506,0;6.9498,-3.5057,0;8.2501,-1.2539,0;-.4337,1.2543,0;.8677,-.9977,0;3.8911,5.2793,0;1.2908,5.2723,0;5.6463,-2.7543,0;6.9477,-.5005,0;3.8963,3.7748,0;1.2938,3.7677,0;.8679,2.0135,0;3.698,8.5927,0;3.1957,9.4574,0;3.8792,9.2762,0;4.9567,-1.4308,0;5.4568,-.5648,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;2.331,8.955,0;2.8333,8.0903,0;1.2879,6.7692,0;1.2838,8.2691,0;

Duplicates CHEMBL5188941

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188941.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188941.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188941.sdf

Formula	C₂₆H₂₆N₄O₃
MW	442.52
InChIKey	QMKQBWBMFNHWCC-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.4903
PSA	85.13
MR	129.378
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.04888
PM7_Total_Energy_ev	-5174.9061
PM7_Electronic_Energy_ev	-48653.72487
PM7_Dipole_Debye	1.65904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	419.49
PM7_COSMO_Volue_cubic_ang	546.75
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.9320745688095524
OPENEYE_Name	4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-~{N}'-ethyl-benzohydrazide
SMILES	c1ccc(cc1)CCn2c(=O)c3ccccc3n(c2=O)Cc4ccc(cc4)C(=O)NNCC
Canonical_SMILES	CCNNC(=O)c1ccc(cc1)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1cccc2
InChI	1/C26H26N4O3/c1-2-27-28-24(31)21-14-12-20(13-15-21)18-30-23-11-7-6-10-22(23)25(32)29(26(30)33)17-16-19-8-4-3-5-9-19/h3-15,27H,2,16-18H2,1H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H26N4O3/c1-2-27-28-24(31)21-14-12-20(13-15-21)18-30-23-11-7-6-10-22(23)25(32)29(26(30)33)17-16-19-8-4-3-5-9-19/h3-15,27H,2,16-18H2,1H3,(H,28,31)
AuxInfo	1/1/N:22,26,1,3,4,2,5,9,10,6,13,11,12,7,8,23,25,24,16,17,15,14,18,21,19,20,30,29,28,27,33,31,32/E:(4,5)(8,9)(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s8;s5;d6;s7d8;d9s10;s11d12;d13s14;s14;;s15;;s16;s17;s23;s22;s18s20s24;s19s20s25;s21;s26s29;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/rC:7.8137,-2.5032,0;;6.9491,-3.0057,0;7.8167,-1.5032,0;0,1.0056,0;.8679,-.4977,0;3.4592,5.0275,0;1.7242,5.0228,0;6.0786,-2.503,0;6.9462,-1.0005,0;3.4619,4.0223,0;1.7269,4.0176,0;.8679,1.5135,0;1.7371,0,0;2.5903,5.5227,0;6.0728,-1.4979,0;2.5958,3.5123,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5876,6.5227,0;3.4468,9.025,0;5.2068,-.9978,0;2.5985,2.5123,0;4.3408,-.4978,0;2.5822,8.5227,0;2.6012,1.5123,0;3.4748,.0023,0;1.7202,7.0203,0;1.7175,8.0203,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.4523,7.025,0;8.2467,-2.7533,0;-.4326,-.2506,0;6.9498,-3.5057,0;8.2501,-1.2539,0;-.4337,1.2543,0;.8677,-.9977,0;3.8911,5.2793,0;1.2908,5.2723,0;5.6463,-2.7543,0;6.9477,-.5005,0;3.8963,3.7748,0;1.2938,3.7677,0;.8679,2.0135,0;3.698,8.5927,0;3.1957,9.4574,0;3.8792,9.2762,0;4.9567,-1.4308,0;5.4568,-.5648,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;2.331,8.955,0;2.8333,8.0903,0;1.2879,6.7692,0;1.2838,8.2691,0;
Duplicates	CHEMBL5188941
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188941.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188941.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188941.sdf