CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186292_p0 (2528133)

Formula C₁₈H₂₃N₃O₂

MW 313.4

InChIKey XVHOMUQJFWCQBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.4434

PSA 63.99

MR 95.6487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.77679

PM7_Total_Energy_ev -3671.39771

PM7_Electronic_Energy_ev -28481.77185

PM7_Dipole_Debye 2.31911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 343.1

PM7_COSMO_Volue_cubic_ang 391.78

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.733806847697757

OPENEYE_Name 6,7-dimethyl-3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]quinazolin-4-one

SMILES c1c2c(cc(c1C)C)ncn(c2=O)CC(=O)CC3CCCCN3

Canonical_SMILES O=C(Cn1cnc2c(c1=O)cc(c(c2)C)C)C[C@@H]1CCCCN1

InChI 1/C18H23N3O2/c1-12-7-16-17(8-13(12)2)20-11-21(18(16)23)10-15(22)9-14-5-3-4-6-19-14/h7-8,11,14,19H,3-6,9-10H2,1-2H3

InChI_3D 1S/C18H23N3O2/c1-12-7-16-17(8-13(12)2)20-11-21(18(16)23)10-15(22)9-14-5-3-4-6-19-14/h7-8,11,14,19H,3-6,9-10H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:15,16,10,11,12,13,1,2,17,18,7,4,5,14,9,3,6,8,20,19,21,23,22/rA:46cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;;;s10;s10;s11;s12;s4;s5;s9s14;s9;s6d7;s13s14;s7s8s18;d8;d9;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;0,1.0056,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;4.9119,-5.4578,0;3.926,-5.2908,0;5.554,-4.6911,0;3.5785,-4.3475,0;5.2066,-3.7478,0;-.8653,-.5013,0;-.8675,1.5031,0;5.2067,-1.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.9289,-5.7908,0;3.434,-5.38,0;5.9863,-4.4398,0;5.8761,-5.0735,0;3.147,-4.6,0;3.2541,-3.967,0;5.6988,-3.6601,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;-.6188,1.9368,0;-1.1162,1.0693,0;-1.3012,1.7518,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0442,-3.1021,0;

Duplicates CHEMBL5186292_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p0.sdf

Formula	C₁₈H₂₃N₃O₂
MW	313.4
InChIKey	XVHOMUQJFWCQBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.4434
PSA	63.99
MR	95.6487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.77679
PM7_Total_Energy_ev	-3671.39771
PM7_Electronic_Energy_ev	-28481.77185
PM7_Dipole_Debye	2.31911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	343.1
PM7_COSMO_Volue_cubic_ang	391.78
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.733806847697757
OPENEYE_Name	6,7-dimethyl-3-[2-oxo-3-[(2~{S})-2-piperidyl]propyl]quinazolin-4-one
SMILES	c1c2c(cc(c1C)C)ncn(c2=O)CC(=O)CC3CCCCN3
Canonical_SMILES	O=C(Cn1cnc2c(c1=O)cc(c(c2)C)C)C[C@@H]1CCCCN1
InChI	1/C18H23N3O2/c1-12-7-16-17(8-13(12)2)20-11-21(18(16)23)10-15(22)9-14-5-3-4-6-19-14/h7-8,11,14,19H,3-6,9-10H2,1-2H3
InChI_3D	1S/C18H23N3O2/c1-12-7-16-17(8-13(12)2)20-11-21(18(16)23)10-15(22)9-14-5-3-4-6-19-14/h7-8,11,14,19H,3-6,9-10H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:15,16,10,11,12,13,1,2,17,18,7,4,5,14,9,3,6,8,20,19,21,23,22/rA:46cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s3;;;s10;s10;s11;s12;s4;s5;s9s14;s9;s6d7;s13s14;s7s8s18;d8;d9;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;0,1.0056,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;5.2068,-.9978,0;4.9119,-5.4578,0;3.926,-5.2908,0;5.554,-4.6911,0;3.5785,-4.3475,0;5.2066,-3.7478,0;-.8653,-.5013,0;-.8675,1.5031,0;5.2067,-1.9978,0;4.3408,-.4978,0;2.6012,1.5123,0;4.2171,-3.5713,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0728,-.4979,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.9289,-5.7908,0;3.434,-5.38,0;5.9863,-4.4398,0;5.8761,-5.0735,0;3.147,-4.6,0;3.2541,-3.967,0;5.6988,-3.6601,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;-.6188,1.9368,0;-1.1162,1.0693,0;-1.3012,1.7518,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0442,-3.1021,0;
Duplicates	CHEMBL5186292_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p0.sdf