CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12776 (10558)

Formula C₂₆H₂₄N₄O₅

MW 472.5

InChIKey BBTFKAOFCSOZMB-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.5406

PSA 111.67

MR 132.757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.48494

PM7_Total_Energy_ev -5737.12811

PM7_Electronic_Energy_ev -48575.28081

PM7_Dipole_Debye 2.11362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 488.16

PM7_COSMO_Volue_cubic_ang 543.18

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 3.221995798616015

OPENEYE_Name methyl 4-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate

SMILES c1cc(cc(c1)NC(=O)c2ccc(cc2)C(=O)OC)c3c4cc(c(cc4nc(n3)NC)OC)OC

Canonical_SMILES CNc1nc2cc(OC)c(cc2c(n1)c1cccc(c1)NC(=O)c1ccc(cc1)C(=O)OC)OC

InChI 1/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)/f/h27-28H

InChI_3D 1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)

AuxInfo 1/1/N:23,24,25,26,1,2,7,3,4,5,6,9,8,10,13,14,12,16,11,15,17,18,19,21,22,20,30,29,27,28,31,32,33,34,35/E:(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;s2d9;s3d4;s5d6;d10s11;d7s9;s8;s10d17;s11s12;;s13;s14;;;;;s15d20;d19s20;s16s21;s20s23;d21;d22;s17s24;s18s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s30;/rC:3.4732,-3.7503,0;3.469,-2.7502,0;.0043,-6.7602,0;-.8653,-5.2589,0;-.8656,-7.264,0;-1.7351,-5.7627,0;2.6034,-4.2541,0;.8679,-.4977,0;1.7338,-2.7527,0;.8679,1.5135,0;1.7371,0,0;2.6037,-2.2489,0;0,-5.7602,0;-1.7397,-6.7678,0;1.7358,1.0056,0;1.7293,-3.7578,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8653,-5.259,0;-2.605,-7.269,0;4.3391,2.5082,0;-.8638,-1.5013,0;-1.732,1.0005,0;-3.469,-8.7702,0;2.6012,1.5123,0;3.4748,.0023,0;.8639,-4.259,0;4.3394,1.5082,0;1.732,-5.7578,0;-3.4717,-6.7702,0;-.8653,-.5013,0;-.8675,1.5031,0;-2.6036,-8.269,0;3.907,-3.999,0;3.9016,-2.4996,0;.438,-7.009,0;-.8653,-4.7589,0;-.8634,-7.764,0;-2.1678,-5.512,0;2.6056,-4.7541,0;.8677,-.9977,0;1.3012,-2.502,0;.8679,2.0135,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-3.2184,-9.2029,0;-3.7196,-8.3375,0;-3.9017,-9.0208,0;.4306,-4.0096,0;4.7725,1.2583,0;

Duplicates DB12776

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12776.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12776.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12776.sdf

Formula	C₂₆H₂₄N₄O₅
MW	472.5
InChIKey	BBTFKAOFCSOZMB-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.5406
PSA	111.67
MR	132.757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.48494
PM7_Total_Energy_ev	-5737.12811
PM7_Electronic_Energy_ev	-48575.28081
PM7_Dipole_Debye	2.11362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	488.16
PM7_COSMO_Volue_cubic_ang	543.18
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	3.221995798616015
OPENEYE_Name	methyl 4-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
SMILES	c1cc(cc(c1)NC(=O)c2ccc(cc2)C(=O)OC)c3c4cc(c(cc4nc(n3)NC)OC)OC
Canonical_SMILES	CNc1nc2cc(OC)c(cc2c(n1)c1cccc(c1)NC(=O)c1ccc(cc1)C(=O)OC)OC
InChI	1/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)/f/h27-28H
InChI_3D	1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)
AuxInfo	1/1/N:23,24,25,26,1,2,7,3,4,5,6,9,8,10,13,14,12,16,11,15,17,18,19,21,22,20,30,29,27,28,31,32,33,34,35/E:(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;s2d9;s3d4;s5d6;d10s11;d7s9;s8;s10d17;s11s12;;s13;s14;;;;;s15d20;d19s20;s16s21;s20s23;d21;d22;s17s24;s18s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s29;s30;/rC:3.4732,-3.7503,0;3.469,-2.7502,0;.0043,-6.7602,0;-.8653,-5.2589,0;-.8656,-7.264,0;-1.7351,-5.7627,0;2.6034,-4.2541,0;.8679,-.4977,0;1.7338,-2.7527,0;.8679,1.5135,0;1.7371,0,0;2.6037,-2.2489,0;0,-5.7602,0;-1.7397,-6.7678,0;1.7358,1.0056,0;1.7293,-3.7578,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8653,-5.259,0;-2.605,-7.269,0;4.3391,2.5082,0;-.8638,-1.5013,0;-1.732,1.0005,0;-3.469,-8.7702,0;2.6012,1.5123,0;3.4748,.0023,0;.8639,-4.259,0;4.3394,1.5082,0;1.732,-5.7578,0;-3.4717,-6.7702,0;-.8653,-.5013,0;-.8675,1.5031,0;-2.6036,-8.269,0;3.907,-3.999,0;3.9016,-2.4996,0;.438,-7.009,0;-.8653,-4.7589,0;-.8634,-7.764,0;-2.1678,-5.512,0;2.6056,-4.7541,0;.8677,-.9977,0;1.3012,-2.502,0;.8679,2.0135,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-3.2184,-9.2029,0;-3.7196,-8.3375,0;-3.9017,-9.0208,0;.4306,-4.0096,0;4.7725,1.2583,0;
Duplicates	DB12776
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12776.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12776.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12776.sdf