CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185449_s0_p7 (2527241)

Formula C₁₅H₁₈N₃O

MW 256.33

InChIKey QWEYEIQEXTTWJJ-FJBMBDETNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 1.7435

PSA 65.31

MR 85.3194

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.50927

PM7_Total_Energy_ev -2932.33256

PM7_Electronic_Energy_ev -20906.262

PM7_Dipole_Debye 2.74168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.672

PM7_LUMO_Energy_ev -5.244

PM7_COSMO_Area_square_ang 283.06

PM7_COSMO_Volue_cubic_ang 312.66

PM7_Electron_Affinity_ev 5.244

PM7_Ionization_Energy_ev 12.672

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -8.958

PM7_Electronigativity_ev 8.958

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 10.803145395799676

OPENEYE_Name (4~{a}~{S},8~{a}~{S})-2-(3-methylanilino)-6,7,8,8~{a}-tetrahydro-4~{a}~{H}-quinazolin-1-ium-5-one

SMILES c1cc(cc(c1)NC2=[NH+]C3CCCC(=O)C3C=N2)C

Canonical_SMILES O=C1CCC[C@H]2[C@H]1C=NC(=[NH]2)Nc1cccc(c1)C

InChI 1/C15H17N3O/c1-10-4-2-5-11(8-10)17-15-16-9-12-13(18-15)6-3-7-14(12)19/h2,4-5,8-9,12-13H,3,6-7H2,1H3,(H,17,18)/p+1/fC15H18N3O/h17-18H/q+1

InChI_3D 1S/C15H18N3O/c1-10-4-2-5-11(8-10)17-15-16-9-12-13(18-15)6-3-7-14(12)19/h2,4-5,8-9,12-13,17-18H,3,6-7H2,1H3/t12-,13+/m1/s1

AuxInfo 1/1/N:15,1,11,2,3,12,10,4,7,5,6,13,14,8,9,16,18,17,19/F:m/rA:37cCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s10;s11;s7s8;s12s13;s5;d7s9;d9s14;s6s9;d8;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s18;s17;/rC:5.2059,4.7713,0;4.3382,5.2686,0;5.2062,3.7661,0;3.4712,3.7656,0;3.4709,4.7708,0;4.3388,3.2582,0;2.6038,-.4989,0;.8679,-.4977,0;3.4735,1.0079,0;;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6054,5.2718,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;.8676,-1.4977,0;5.6384,5.0221,0;4.338,5.7686,0;5.64,3.5176,0;3.0375,3.5167,0;2.6038,-.9989,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.7365,-.5,0;2.1697,.7572,0;2.3549,4.8391,0;2.8559,5.7045,0;2.1727,5.5223,0;4.7725,1.2583,0;2.5998,2.0123,0;

Duplicates CHEMBL5185449_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p7.sdf

Formula	C₁₅H₁₈N₃O
MW	256.33
InChIKey	QWEYEIQEXTTWJJ-FJBMBDETNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	1.7435
PSA	65.31
MR	85.3194
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.50927
PM7_Total_Energy_ev	-2932.33256
PM7_Electronic_Energy_ev	-20906.262
PM7_Dipole_Debye	2.74168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.672
PM7_LUMO_Energy_ev	-5.244
PM7_COSMO_Area_square_ang	283.06
PM7_COSMO_Volue_cubic_ang	312.66
PM7_Electron_Affinity_ev	5.244
PM7_Ionization_Energy_ev	12.672
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-8.958
PM7_Electronigativity_ev	8.958
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	10.803145395799676
OPENEYE_Name	(4~{a}~{S},8~{a}~{S})-2-(3-methylanilino)-6,7,8,8~{a}-tetrahydro-4~{a}~{H}-quinazolin-1-ium-5-one
SMILES	c1cc(cc(c1)NC2=[NH+]C3CCCC(=O)C3C=N2)C
Canonical_SMILES	O=C1CCC[C@H]2[C@H]1C=NC(=[NH]2)Nc1cccc(c1)C
InChI	1/C15H17N3O/c1-10-4-2-5-11(8-10)17-15-16-9-12-13(18-15)6-3-7-14(12)19/h2,4-5,8-9,12-13H,3,6-7H2,1H3,(H,17,18)/p+1/fC15H18N3O/h17-18H/q+1
InChI_3D	1S/C15H18N3O/c1-10-4-2-5-11(8-10)17-15-16-9-12-13(18-15)6-3-7-14(12)19/h2,4-5,8-9,12-13,17-18H,3,6-7H2,1H3/t12-,13+/m1/s1
AuxInfo	1/1/N:15,1,11,2,3,12,10,4,7,5,6,13,14,8,9,16,18,17,19/F:m/rA:37cCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s10;s11;s7s8;s12s13;s5;d7s9;d9s14;s6s9;d8;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s18;s17;/rC:5.2059,4.7713,0;4.3382,5.2686,0;5.2062,3.7661,0;3.4712,3.7656,0;3.4709,4.7708,0;4.3388,3.2582,0;2.6038,-.4989,0;.8679,-.4977,0;3.4735,1.0079,0;;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6054,5.2718,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;.8676,-1.4977,0;5.6384,5.0221,0;4.338,5.7686,0;5.64,3.5176,0;3.0375,3.5167,0;2.6038,-.9989,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.7365,-.5,0;2.1697,.7572,0;2.3549,4.8391,0;2.8559,5.7045,0;2.1727,5.5223,0;4.7725,1.2583,0;2.5998,2.0123,0;
Duplicates	CHEMBL5185449_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185449_s0_p7.sdf