CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06932 (6260)

Formula C₁₉H₁₈N₄O₂

MW 334.38

InChIKey NVINUNQBDNEMSY-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.5886

PSA 96.28

MR 101.309

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.34139

PM7_Total_Energy_ev -3910.64015

PM7_Electronic_Energy_ev -30627.44097

PM7_Dipole_Debye 3.5653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 339.02

PM7_COSMO_Volue_cubic_ang 383.25

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 3.169488196814562

OPENEYE_Name 2,3-dimethoxy-9-methyl-quinolino[3,4-c]quinoline-7,10-diamine

SMILES c1cc(c(c2c1c3c4cc(c(cc4ncc3c(n2)N)OC)OC)C)N

Canonical_SMILES COc1cc2c(cc1OC)ncc1c2c2ccc(c(c2nc1N)C)N

InChI 1/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)/f/h21H2

InChI_3D 1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,10,6,7,8,13,11,14,15,9,12,16,22,23,20,21,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s5;d6s7s8;;d4s7;s6s10;s2d10;s3;s4d14;d8;s10;;;d5s11;d12s16;s13;s16;s14s18;s15s19;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;/rC:1.7444,-.0096,0;.8683,-.5073,0;3.4799,-.0271,0;5.2458,.9699,0;3.5038,3.0065,0;1.7447,.9932,0;3.4895,.9812,0;2.6287,2.5026,0;2.6227,1.4899,0;.0079,1.0047,0;4.3726,1.4797,0;.8764,1.5003,0;;4.3509,-.5445,0;5.2339,-.0461,0;1.7549,3.0153,0;-.8549,1.5103,0;3.4683,-2.0348,0;6.9659,-.0647,0;4.3784,2.4923,0;.8816,2.5114,0;-.8693,-.4944,0;1.7585,4.0153,0;4.3398,-1.5444,0;6.0945,-.5554,0;2.1765,-.2612,0;.8653,-1.0073,0;3.0442,-.2723,0;5.6809,1.2163,0;3.5061,3.5065,0;-.6021,1.9417,0;-1.2863,1.7631,0;-1.1077,1.0789,0;3.2231,-1.5991,0;3.7135,-2.4706,0;3.0326,-2.28,0;6.7205,.371,0;7.2112,-.5003,0;7.4015,.1807,0;-.8725,-.9943,0;-1.3006,-.2415,0;1.3264,4.2669,0;2.1925,4.2637,0;

Duplicates DB06932

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06932.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06932.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06932.sdf

Formula	C₁₉H₁₈N₄O₂
MW	334.38
InChIKey	NVINUNQBDNEMSY-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.5886
PSA	96.28
MR	101.309
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.34139
PM7_Total_Energy_ev	-3910.64015
PM7_Electronic_Energy_ev	-30627.44097
PM7_Dipole_Debye	3.5653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	339.02
PM7_COSMO_Volue_cubic_ang	383.25
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	3.169488196814562
OPENEYE_Name	2,3-dimethoxy-9-methyl-quinolino[3,4-c]quinoline-7,10-diamine
SMILES	c1cc(c(c2c1c3c4cc(c(cc4ncc3c(n2)N)OC)OC)C)N
Canonical_SMILES	COc1cc2c(cc1OC)ncc1c2c2ccc(c(c2nc1N)C)N
InChI	1/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)/f/h21H2
InChI_3D	1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,10,6,7,8,13,11,14,15,9,12,16,22,23,20,21,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s5;d6s7s8;;d4s7;s6s10;s2d10;s3;s4d14;d8;s10;;;d5s11;d12s16;s13;s16;s14s18;s15s19;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s22;s23;s23;/rC:1.7444,-.0096,0;.8683,-.5073,0;3.4799,-.0271,0;5.2458,.9699,0;3.5038,3.0065,0;1.7447,.9932,0;3.4895,.9812,0;2.6287,2.5026,0;2.6227,1.4899,0;.0079,1.0047,0;4.3726,1.4797,0;.8764,1.5003,0;;4.3509,-.5445,0;5.2339,-.0461,0;1.7549,3.0153,0;-.8549,1.5103,0;3.4683,-2.0348,0;6.9659,-.0647,0;4.3784,2.4923,0;.8816,2.5114,0;-.8693,-.4944,0;1.7585,4.0153,0;4.3398,-1.5444,0;6.0945,-.5554,0;2.1765,-.2612,0;.8653,-1.0073,0;3.0442,-.2723,0;5.6809,1.2163,0;3.5061,3.5065,0;-.6021,1.9417,0;-1.2863,1.7631,0;-1.1077,1.0789,0;3.2231,-1.5991,0;3.7135,-2.4706,0;3.0326,-2.28,0;6.7205,.371,0;7.2112,-.5003,0;7.4015,.1807,0;-.8725,-.9943,0;-1.3006,-.2415,0;1.3264,4.2669,0;2.1925,4.2637,0;
Duplicates	DB06932
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06932.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06932.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06932.sdf