CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07827 (7320)

Formula C₂₆H₂₀N₂O₄

MW 424.46

InChIKey FLTYDFYSVZBKOB-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.0409

PSA 81.3

MR 123.667

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.10768

PM7_Total_Energy_ev -5016.33302

PM7_Electronic_Energy_ev -40216.34612

PM7_Dipole_Debye 5.55868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 443.22

PM7_COSMO_Volue_cubic_ang 498.49

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 3.0752836415622338

OPENEYE_Name 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid

SMILES C(#CCc1ccccc1)c2ccc3c(c2)c(=O)n(c(=O)n3C)Cc4ccc(cc4)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)Cn1c(=O)c2cc(C#CCc3ccccc3)ccc2n(c1=O)C

InChI 1/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)

AuxInfo 1/1/N:24,3,4,5,2,9,10,25,1,11,12,6,7,8,13,14,26,18,15,19,17,16,20,21,23,22,27,28,29,31,32,30/E:(3,4)(6,7)(10,11)(13,14)(30,31)/F:24,3,4,5,2,9,10,25,1,11,12,6,7,8,13,14,26,18,15,19,17,16,20,21,23,22,27,28,29,32,31,30/E:(3,4)(6,7)(10,11)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s4;d5;d7;s8;d6;;s1s6d14;s14;s7d8;d9s10;s11d12;s13d16;s16;;s17;;s2s18;s19;s20s22s24;s21s22s26;d21;d22;d23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s26;s26;s32;/rC:-.8653,-.5013,0;-1.7306,-1.0025,0;-5.2008,-3.0128,0;-5.2051,-2.0128,0;-4.3354,-3.5141,0;0,1.0056,0;6.0831,-2.5056,0;6.9507,-1.0031,0;-4.3353,-1.5089,0;-3.4656,-3.0102,0;5.2126,-2.003,0;6.0802,-.5005,0;.8679,1.5135,0;.8679,-.4977,0;;1.7371,0,0;6.9478,-2.0032,0;-3.4612,-2.0051,0;5.2068,-.9978,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8137,-2.5032,0;2.5985,2.5123,0;-2.5959,-1.5038,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8137,-3.5032,0;8.6798,-2.0033,0;-5.6334,-3.2634,0;-5.6389,-1.7641,0;-4.3354,-4.0141,0;-.4337,1.2543,0;6.0838,-3.0056,0;7.3841,-.7538,0;-4.3375,-1.0089,0;-3.033,-3.2608,0;4.7803,-2.2542,0;6.0818,-.0005,0;.8679,2.0135,0;.8677,-.9977,0;2.0985,2.5109,0;3.0985,2.5137,0;2.5971,3.0123,0;-2.3452,-1.9364,0;-2.8465,-1.0712,0;4.0908,-.9308,0;4.5908,-.0648,0;9.1128,-2.2533,0;

Duplicates DB07827

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07827.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07827.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07827.sdf

Formula	C₂₆H₂₀N₂O₄
MW	424.46
InChIKey	FLTYDFYSVZBKOB-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.0409
PSA	81.3
MR	123.667
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.10768
PM7_Total_Energy_ev	-5016.33302
PM7_Electronic_Energy_ev	-40216.34612
PM7_Dipole_Debye	5.55868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	443.22
PM7_COSMO_Volue_cubic_ang	498.49
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	3.0752836415622338
OPENEYE_Name	4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzoic acid
SMILES	C(#CCc1ccccc1)c2ccc3c(c2)c(=O)n(c(=O)n3C)Cc4ccc(cc4)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)Cn1c(=O)c2cc(C#CCc3ccccc3)ccc2n(c1=O)C
InChI	1/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
AuxInfo	1/1/N:24,3,4,5,2,9,10,25,1,11,12,6,7,8,13,14,26,18,15,19,17,16,20,21,23,22,27,28,29,31,32,30/E:(3,4)(6,7)(10,11)(13,14)(30,31)/F:24,3,4,5,2,9,10,25,1,11,12,6,7,8,13,14,26,18,15,19,17,16,20,21,23,22,27,28,29,32,31,30/E:(3,4)(6,7)(10,11)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s4;d5;d7;s8;d6;;s1s6d14;s14;s7d8;d9s10;s11d12;s13d16;s16;;s17;;s2s18;s19;s20s22s24;s21s22s26;d21;d22;d23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s26;s26;s32;/rC:-.8653,-.5013,0;-1.7306,-1.0025,0;-5.2008,-3.0128,0;-5.2051,-2.0128,0;-4.3354,-3.5141,0;0,1.0056,0;6.0831,-2.5056,0;6.9507,-1.0031,0;-4.3353,-1.5089,0;-3.4656,-3.0102,0;5.2126,-2.003,0;6.0802,-.5005,0;.8679,1.5135,0;.8679,-.4977,0;;1.7371,0,0;6.9478,-2.0032,0;-3.4612,-2.0051,0;5.2068,-.9978,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8137,-2.5032,0;2.5985,2.5123,0;-2.5959,-1.5038,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8137,-3.5032,0;8.6798,-2.0033,0;-5.6334,-3.2634,0;-5.6389,-1.7641,0;-4.3354,-4.0141,0;-.4337,1.2543,0;6.0838,-3.0056,0;7.3841,-.7538,0;-4.3375,-1.0089,0;-3.033,-3.2608,0;4.7803,-2.2542,0;6.0818,-.0005,0;.8679,2.0135,0;.8677,-.9977,0;2.0985,2.5109,0;3.0985,2.5137,0;2.5971,3.0123,0;-2.3452,-1.9364,0;-2.8465,-1.0712,0;4.0908,-.9308,0;4.5908,-.0648,0;9.1128,-2.2533,0;
Duplicates	DB07827
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07827.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07827.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07827.sdf