CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00457 (474)

Formula C₁₉H₂₁N₅O₄

MW 383.41

InChIKey IENZQIKPVFGBNW-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 2.3687

PSA 106.95

MR 110.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.41423

PM7_Total_Energy_ev -4726.91979

PM7_Electronic_Energy_ev -37274.90876

PM7_Dipole_Debye 3.33366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.211

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 389.8

PM7_COSMO_Volue_cubic_ang 435.05

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 8.211

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 2.7666098130841124

OPENEYE_Name [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone

SMILES c1cc(oc1)C(=O)N2CCN(CC2)c3nc4cc(c(cc4c(n3)N)OC)OC

Canonical_SMILES COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)c1ccco1

InChI 1/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)

AuxInfo 1/1/N:18,19,1,2,16,17,14,15,5,3,4,6,7,10,8,9,11,13,12,24,20,21,23,22,25,27,28,26/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4s6;s3;s4d8;d2;s6;;s10;;;s14;s15;;;s7d12;d11s12;s12s14s15;s13s16s17;s11;d13;s5s10;s8s18;s9s19;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s24;s24;/rC:9.3987,2.178,0;8.7273,2.9211,0;.8679,-.4977,0;.8679,1.5135,0;8.8979,1.3125,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;7.812,2.5144,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9458,3.0141,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;2.6037,-1.4989,0;6.9455,4.0141,0;7.9183,1.5154,0;-.8653,-.5013,0;-.8675,1.5031,0;9.8959,2.2304,0;8.831,3.4102,0;.8677,-.9977,0;.8679,2.0135,0;9.1022,.8561,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0388,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.0367,-1.7489,0;2.1707,-1.7489,0;

Duplicates DB00457

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00457.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00457.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00457.sdf

Formula	C₁₉H₂₁N₅O₄
MW	383.41
InChIKey	IENZQIKPVFGBNW-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	2.3687
PSA	106.95
MR	110.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.41423
PM7_Total_Energy_ev	-4726.91979
PM7_Electronic_Energy_ev	-37274.90876
PM7_Dipole_Debye	3.33366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.211
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	389.8
PM7_COSMO_Volue_cubic_ang	435.05
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	8.211
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	2.7666098130841124
OPENEYE_Name	[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2-furyl)methanone
SMILES	c1cc(oc1)C(=O)N2CCN(CC2)c3nc4cc(c(cc4c(n3)N)OC)OC
Canonical_SMILES	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)c1ccco1
InChI	1/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
AuxInfo	1/1/N:18,19,1,2,16,17,14,15,5,3,4,6,7,10,8,9,11,13,12,24,20,21,23,22,25,27,28,26/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3;d4s6;s3;s4d8;d2;s6;;s10;;;s14;s15;;;s7d12;d11s12;s12s14s15;s13s16s17;s11;d13;s5s10;s8s18;s9s19;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s24;s24;/rC:9.3987,2.178,0;8.7273,2.9211,0;.8679,-.4977,0;.8679,1.5135,0;8.8979,1.3125,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;7.812,2.5144,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9458,3.0141,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;2.6037,-1.4989,0;6.9455,4.0141,0;7.9183,1.5154,0;-.8653,-.5013,0;-.8675,1.5031,0;9.8959,2.2304,0;8.831,3.4102,0;.8677,-.9977,0;.8679,2.0135,0;9.1022,.8561,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0388,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.0367,-1.7489,0;2.1707,-1.7489,0;
Duplicates	DB00457
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00457.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00457.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00457.sdf