CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12302 (10054)

Formula C₂₇H₂₇N₅O₃

MW 469.54

InChIKey LLVZBTWPGQVVLW-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 5.4172

PSA 98.26

MR 136.73

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.71991

PM7_Total_Energy_ev -5495.63179

PM7_Electronic_Energy_ev -46425.03622

PM7_Dipole_Debye 5.83242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 512.55

PM7_COSMO_Volue_cubic_ang 565.32

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.133

PM7_Global_Hardness_ev 3.5665

PM7_Global_Softness_ev 0.28038693396887704

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -0.891625

PM7_Electrophilicity_ev 3.426074898359736

OPENEYE_Name 2-methoxy-~{N}-[(~{E})-3-[4-[3-methyl-4-[(6-methyl-3-pyridyl)oxy]anilino]quinazolin-6-yl]allyl]acetamide

SMILES c1cc2c(cc1C=CCNC(=O)COC)c(ncn2)Nc3ccc(c(c3)C)Oc4ccc(nc4)C

Canonical_SMILES COCC(=O)NC/C=C/c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)C)Oc1ccc(nc1)C

InChI 1/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/f/h28,32H

InChI_3D 1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+

AuxInfo 1/1/N:23,24,25,21,20,6,1,3,5,2,4,26,8,7,9,27,10,13,18,12,15,16,11,14,17,22,19,32,28,29,30,31,33,35,34/F:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;;;s7;s1d7;s8;s2d11;s3d8;s5d9;s4d13;s6;s11;s12;w20;;s13;s18;;s21;s22;s9d18;d10s14;s10d19;s15s19;s22s26;d22;s16s17;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s32;/rC:0,1.0056,0;.8679,1.5135,0;3.4667,-2.999,0;4.3372,-3.5017,0;5.2112,-5.7556,0;5.2068,-6.7556,0;.8679,-.4977,0;4.3343,-1.4965,0;6.9463,-5.7583,0;3.4735,1.0079,0;1.7371,0,0;;5.2048,-1.9992,0;1.7358,1.0056,0;3.4697,-1.999,0;6.0765,-5.2544,0;5.2107,-3.0043,0;6.0765,-7.2595,0;2.6038,-.4989,0;-1.5143,-.8772,0;-2.381,-.3785,0;-3.2507,2.1202,0;6.0694,-1.4967,0;6.072,-8.2595,0;-3.2551,5.1202,0;-2.3825,.6215,0;-3.2522,3.1202,0;6.9507,-6.7634,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-2.3839,1.6215,0;-4.116,1.619,0;6.0767,-3.5044,0;-3.2536,4.1202,0;-.4337,1.2543,0;.8679,2.0135,0;3.0333,-3.2483,0;4.3357,-4.0017,0;4.7786,-5.5049,0;4.773,-7.0043,0;.8677,-.9977,0;4.3337,-.9965,0;7.379,-5.5077,0;3.9064,1.258,0;-1.5135,-1.3772,0;-2.8137,-.6291,0;6.3207,-1.929,0;5.8182,-1.0644,0;6.5017,-1.2454,0;5.572,-8.2573,0;6.572,-8.2617,0;6.0698,-8.7595,0;-3.7551,5.1195,0;-2.7551,5.121,0;-3.2558,5.6202,0;-2.8825,.6208,0;-1.8825,.6222,0;-3.7522,3.1195,0;-2.7522,3.121,0;2.1707,-1.7489,0;-1.9513,1.8721,0;

Duplicates DB12302

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12302.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12302.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12302.sdf

Formula	C₂₇H₂₇N₅O₃
MW	469.54
InChIKey	LLVZBTWPGQVVLW-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	5.4172
PSA	98.26
MR	136.73
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.71991
PM7_Total_Energy_ev	-5495.63179
PM7_Electronic_Energy_ev	-46425.03622
PM7_Dipole_Debye	5.83242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	512.55
PM7_COSMO_Volue_cubic_ang	565.32
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.133
PM7_Global_Hardness_ev	3.5665
PM7_Global_Softness_ev	0.28038693396887704
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-0.891625
PM7_Electrophilicity_ev	3.426074898359736
OPENEYE_Name	2-methoxy-~{N}-[(~{E})-3-[4-[3-methyl-4-[(6-methyl-3-pyridyl)oxy]anilino]quinazolin-6-yl]allyl]acetamide
SMILES	c1cc2c(cc1C=CCNC(=O)COC)c(ncn2)Nc3ccc(c(c3)C)Oc4ccc(nc4)C
Canonical_SMILES	COCC(=O)NC/C=C/c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)C)Oc1ccc(nc1)C
InChI	1/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/f/h28,32H
InChI_3D	1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+
AuxInfo	1/1/N:23,24,25,21,20,6,1,3,5,2,4,26,8,7,9,27,10,13,18,12,15,16,11,14,17,22,19,32,28,29,30,31,33,35,34/F:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;;;s7;s1d7;s8;s2d11;s3d8;s5d9;s4d13;s6;s11;s12;w20;;s13;s18;;s21;s22;s9d18;d10s14;s10d19;s15s19;s22s26;d22;s16s17;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s32;/rC:0,1.0056,0;.8679,1.5135,0;3.4667,-2.999,0;4.3372,-3.5017,0;5.2112,-5.7556,0;5.2068,-6.7556,0;.8679,-.4977,0;4.3343,-1.4965,0;6.9463,-5.7583,0;3.4735,1.0079,0;1.7371,0,0;;5.2048,-1.9992,0;1.7358,1.0056,0;3.4697,-1.999,0;6.0765,-5.2544,0;5.2107,-3.0043,0;6.0765,-7.2595,0;2.6038,-.4989,0;-1.5143,-.8772,0;-2.381,-.3785,0;-3.2507,2.1202,0;6.0694,-1.4967,0;6.072,-8.2595,0;-3.2551,5.1202,0;-2.3825,.6215,0;-3.2522,3.1202,0;6.9507,-6.7634,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-2.3839,1.6215,0;-4.116,1.619,0;6.0767,-3.5044,0;-3.2536,4.1202,0;-.4337,1.2543,0;.8679,2.0135,0;3.0333,-3.2483,0;4.3357,-4.0017,0;4.7786,-5.5049,0;4.773,-7.0043,0;.8677,-.9977,0;4.3337,-.9965,0;7.379,-5.5077,0;3.9064,1.258,0;-1.5135,-1.3772,0;-2.8137,-.6291,0;6.3207,-1.929,0;5.8182,-1.0644,0;6.5017,-1.2454,0;5.572,-8.2573,0;6.572,-8.2617,0;6.0698,-8.7595,0;-3.7551,5.1195,0;-2.7551,5.121,0;-3.2558,5.6202,0;-2.8825,.6208,0;-1.8825,.6222,0;-3.7522,3.1195,0;-2.7522,3.121,0;2.1707,-1.7489,0;-1.9513,1.8721,0;
Duplicates	DB12302
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12302.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12302.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12302.sdf