CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12000_t1 (9730)

Formula C₂₀H₂₂N₂O₅

MW 370.4

InChIKey NETXMUIMUZJUTB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.5952

PSA 93.67

MR 103.177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.7489

PM7_Total_Energy_ev -4601.69024

PM7_Electronic_Energy_ev -35574.1096

PM7_Dipole_Debye 3.95417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 387.37

PM7_COSMO_Volue_cubic_ang 430.04

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 3.0406917707567964

OPENEYE_Name 2-[4-(2-hydroxyethoxy)-3,5-dimethyl-phenyl]-5,7-dimethoxy-3~{H}-quinazolin-4-one

SMILES c1c(cc(c(c1C)OCCO)C)c2[nH]c(=O)c3c(n2)cc(cc3OC)OC

Canonical_SMILES OCCOc1c(C)cc(cc1C)c1nc2cc(OC)cc(c2c(=O)[nH]1)OC

InChI 1/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)/f/h22H

InChI_3D 1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)

AuxInfo 1/1/N:15,16,17,18,19,20,1,2,3,4,7,8,5,10,9,11,6,12,13,14,22,21,24,23,25,26,27/E:(1,2)(7,8)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;s1;d2;d3s6;s3d4;s4d6;d7s8;s5;s6;s7;s8;;;;s19;s13s14;s9d13;d14;s19;s10s17;s11s18;s12s20;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:5.2041,1.0059,0;4.3362,2.5082,0;.8679,1.5135,0;;4.3394,1.5082,0;1.7371,0,0;6.0745,1.5088,0;5.2065,3.0111,0;1.7358,1.0056,0;0,1.0056,0;.8679,-.4977,0;6.0801,2.5139,0;3.4735,1.0079,0;2.6038,-.4989,0;6.9392,1.0065,0;5.2033,4.0111,0;-1.732,1.0005,0;.0014,-1.9974,0;9.3277,2.3899,0;8.4616,2.8897,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;10.1939,1.8902,0;-.8675,1.5031,0;.8676,-1.4977,0;7.5954,3.3894,0;5.2036,.5059,0;3.9027,2.7574,0;.8679,2.0135,0;-.4326,-.2506,0;6.6881,.5742,0;7.1903,1.4389,0;7.3716,.7554,0;5.7033,4.0127,0;4.7033,4.0094,0;5.2016,4.5111,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.4808,.5682,0;.2513,-2.4305,0;-.2485,-1.5643,0;-.4317,-2.2473,0;9.0779,1.9568,0;9.5776,2.823,0;8.7114,3.3228,0;8.2117,2.4566,0;3.9078,-.2477,0;10.1941,1.3902,0;

Duplicates DB12000_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12000_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12000_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12000_t1.sdf

Formula	C₂₀H₂₂N₂O₅
MW	370.4
InChIKey	NETXMUIMUZJUTB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.5952
PSA	93.67
MR	103.177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.7489
PM7_Total_Energy_ev	-4601.69024
PM7_Electronic_Energy_ev	-35574.1096
PM7_Dipole_Debye	3.95417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	387.37
PM7_COSMO_Volue_cubic_ang	430.04
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	3.0406917707567964
OPENEYE_Name	2-[4-(2-hydroxyethoxy)-3,5-dimethyl-phenyl]-5,7-dimethoxy-3~{H}-quinazolin-4-one
SMILES	c1c(cc(c(c1C)OCCO)C)c2[nH]c(=O)c3c(n2)cc(cc3OC)OC
Canonical_SMILES	OCCOc1c(C)cc(cc1C)c1nc2cc(OC)cc(c2c(=O)[nH]1)OC
InChI	1/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)/f/h22H
InChI_3D	1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
AuxInfo	1/1/N:15,16,17,18,19,20,1,2,3,4,7,8,5,10,9,11,6,12,13,14,22,21,24,23,25,26,27/E:(1,2)(7,8)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;s1;d2;d3s6;s3d4;s4d6;d7s8;s5;s6;s7;s8;;;;s19;s13s14;s9d13;d14;s19;s10s17;s11s18;s12s20;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:5.2041,1.0059,0;4.3362,2.5082,0;.8679,1.5135,0;;4.3394,1.5082,0;1.7371,0,0;6.0745,1.5088,0;5.2065,3.0111,0;1.7358,1.0056,0;0,1.0056,0;.8679,-.4977,0;6.0801,2.5139,0;3.4735,1.0079,0;2.6038,-.4989,0;6.9392,1.0065,0;5.2033,4.0111,0;-1.732,1.0005,0;.0014,-1.9974,0;9.3277,2.3899,0;8.4616,2.8897,0;3.4748,.0023,0;2.6012,1.5123,0;2.6037,-1.4989,0;10.1939,1.8902,0;-.8675,1.5031,0;.8676,-1.4977,0;7.5954,3.3894,0;5.2036,.5059,0;3.9027,2.7574,0;.8679,2.0135,0;-.4326,-.2506,0;6.6881,.5742,0;7.1903,1.4389,0;7.3716,.7554,0;5.7033,4.0127,0;4.7033,4.0094,0;5.2016,4.5111,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.4808,.5682,0;.2513,-2.4305,0;-.2485,-1.5643,0;-.4317,-2.2473,0;9.0779,1.9568,0;9.5776,2.823,0;8.7114,3.3228,0;8.2117,2.4566,0;3.9078,-.2477,0;10.1941,1.3902,0;
Duplicates	DB12000_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12000_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12000_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12000_t1.sdf