CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107040_p7 (7477)

Formula C₁₉H₂₄N₃O₃

MW 342.42

InChIKey BGGMJBAZWROVFT-JXACVMODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.6664

PSA 76.63

MR 100.28

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.25815

PM7_Total_Energy_ev -4095.67998

PM7_Electronic_Energy_ev -35045.99208

PM7_Dipole_Debye 14.52128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.656

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 331.96

PM7_COSMO_Volue_cubic_ang 409.65

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 11.656

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -7.7715

PM7_Electronigativity_ev 7.7715

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 7.774000804479341

OPENEYE_Name 3-[(3~{S},5~{S},9~{S},9~{a}~{S})-9-hydroxy-4,4-dimethyl-2-oxo-1,3,5,6,7,8,9,9~{a}-octahydroquinolizin-5-ium-3-yl]quinazolin-4-one

SMILES c1ccc2c(c1)c(=O)n(cn2)C3C(=O)CC4C(CCC[NH+]4C3(C)C)O

Canonical_SMILES O=C1C[C@H]2[C@@H](O)CCC[N@@H+]2C([C@@H]1n1cnc2c(c1=O)cccc2)(C)C

InChI 1/C19H23N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-15,17,23H,5,8-10H2,1-2H3/p+1/fC19H24N3O3/h22H/q+1

InChI_3D 1S/C19H23N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-15,17,23H,5,8-10H2,1-2H3/p+1/t14-,15-,17+/m0/s1

AuxInfo 1/1/N:18,19,1,2,11,3,4,12,13,10,7,5,6,15,16,9,14,8,17,20,21,22,25,24,23/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s9;;s11;s11;s9;s10;s12s15;s14;s17;s17;s6d7;s7s8s14;s13s15s17;d8;d9;s16;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s25;s22;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.3343,.072,0;6.3209,.2508,0;8.2564,-2.065,0;8.6016,-1.1189,0;7.2647,-2.236,0;4.9903,-.8728,0;6.967,-.5224,0;7.9553,-.344,0;5.633,-1.6388,0;6.2275,-3.2848,0;4.1164,-2.5119,0;2.6012,1.5123,0;3.4748,.0023,0;6.6216,-1.4683,0;2.6037,-1.4989,0;4.6897,.8366,0;9.4714,.53,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;6.1488,.7202,0;6.7539,.5008,0;8.7486,-2.1527,0;8.255,-2.565,0;8.9238,-.7366,0;9.0342,-1.3695,0;7.4345,-2.7063,0;6.8313,-2.4852,0;4.6689,-1.2558,0;7.2889,-.9049,0;7.7835,.1255,0;6.6977,-3.115,0;5.7572,-3.4546,0;6.3973,-3.7551,0;3.8669,-2.0786,0;4.3658,-2.9453,0;3.6831,-2.7614,0;9.4717,1.03,0;6.3011,-1.0846,0;

Duplicates CHEMBL107040_p7;CHEMBL110619_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107040_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107040_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107040_p7.sdf

Formula	C₁₉H₂₄N₃O₃
MW	342.42
InChIKey	BGGMJBAZWROVFT-JXACVMODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.6664
PSA	76.63
MR	100.28
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.25815
PM7_Total_Energy_ev	-4095.67998
PM7_Electronic_Energy_ev	-35045.99208
PM7_Dipole_Debye	14.52128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.656
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	331.96
PM7_COSMO_Volue_cubic_ang	409.65
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	11.656
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-7.7715
PM7_Electronigativity_ev	7.7715
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	7.774000804479341
OPENEYE_Name	3-[(3~{S},5~{S},9~{S},9~{a}~{S})-9-hydroxy-4,4-dimethyl-2-oxo-1,3,5,6,7,8,9,9~{a}-octahydroquinolizin-5-ium-3-yl]quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)n(cn2)C3C(=O)CC4C(CCC[NH+]4C3(C)C)O
Canonical_SMILES	O=C1C[C@H]2[C@@H](O)CCC[N@@H+]2C([C@@H]1n1cnc2c(c1=O)cccc2)(C)C
InChI	1/C19H23N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-15,17,23H,5,8-10H2,1-2H3/p+1/fC19H24N3O3/h22H/q+1
InChI_3D	1S/C19H23N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-15,17,23H,5,8-10H2,1-2H3/p+1/t14-,15-,17+/m0/s1
AuxInfo	1/1/N:18,19,1,2,11,3,4,12,13,10,7,5,6,15,16,9,14,8,17,20,21,22,25,24,23/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s9;;s11;s11;s9;s10;s12s15;s14;s17;s17;s6d7;s7s8s14;s13s15s17;d8;d9;s16;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s25;s22;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.3343,.072,0;6.3209,.2508,0;8.2564,-2.065,0;8.6016,-1.1189,0;7.2647,-2.236,0;4.9903,-.8728,0;6.967,-.5224,0;7.9553,-.344,0;5.633,-1.6388,0;6.2275,-3.2848,0;4.1164,-2.5119,0;2.6012,1.5123,0;3.4748,.0023,0;6.6216,-1.4683,0;2.6037,-1.4989,0;4.6897,.8366,0;9.4714,.53,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;6.1488,.7202,0;6.7539,.5008,0;8.7486,-2.1527,0;8.255,-2.565,0;8.9238,-.7366,0;9.0342,-1.3695,0;7.4345,-2.7063,0;6.8313,-2.4852,0;4.6689,-1.2558,0;7.2889,-.9049,0;7.7835,.1255,0;6.6977,-3.115,0;5.7572,-3.4546,0;6.3973,-3.7551,0;3.8669,-2.0786,0;4.3658,-2.9453,0;3.6831,-2.7614,0;9.4717,1.03,0;6.3011,-1.0846,0;
Duplicates	CHEMBL107040_p7;CHEMBL110619_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107040_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107040_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107040_p7.sdf