CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186292_p7 (2528134)

Formula C₁₈H₂₄N₃O₂

MW 314.41

InChIKey XVHOMUQJFWCQBH-GCDQENIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.6576

PSA 68.57

MR 96.6114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.88514

PM7_Total_Energy_ev -3678.58558

PM7_Electronic_Energy_ev -29460.40734

PM7_Dipole_Debye 18.13857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.26

PM7_LUMO_Energy_ev -3.508

PM7_COSMO_Area_square_ang 337.03

PM7_COSMO_Volue_cubic_ang 393.04

PM7_Electron_Affinity_ev 3.508

PM7_Ionization_Energy_ev 11.26

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -7.384

PM7_Electronigativity_ev 7.384

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 7.03346955624355

OPENEYE_Name 6,7-dimethyl-3-[2-oxo-3-[(2~{S})-piperidin-1-ium-2-yl]propyl]quinazolin-4-one

SMILES c1c2c(cc(c1C)C)ncn(c2=O)CC(=O)CC3CCCC[NH2+]3

Canonical_SMILES O=C(C[C@@H]1CCCC[NH2+]1)Cn1cnc2c(c1=O)cc(c(c2)C)C

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/p+1/fC18H24N3O2/h19H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/N:15,16,10,11,12,13,1,2,17,18,7,4,5,14,9,3,6,8,20,19,21,23,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.7826,-3.3238,0;4.3872,-3.1011,0;

Duplicates CHEMBL5186292_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p7.sdf

Formula	C₁₈H₂₄N₃O₂
MW	314.41
InChIKey	XVHOMUQJFWCQBH-GCDQENIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.6576
PSA	68.57
MR	96.6114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.88514
PM7_Total_Energy_ev	-3678.58558
PM7_Electronic_Energy_ev	-29460.40734
PM7_Dipole_Debye	18.13857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.26
PM7_LUMO_Energy_ev	-3.508
PM7_COSMO_Area_square_ang	337.03
PM7_COSMO_Volue_cubic_ang	393.04
PM7_Electron_Affinity_ev	3.508
PM7_Ionization_Energy_ev	11.26
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-7.384
PM7_Electronigativity_ev	7.384
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	7.03346955624355
OPENEYE_Name	6,7-dimethyl-3-[2-oxo-3-[(2~{S})-piperidin-1-ium-2-yl]propyl]quinazolin-4-one
SMILES	c1c2c(cc(c1C)C)ncn(c2=O)CC(=O)CC3CCCC[NH2+]3
Canonical_SMILES	O=C(C[C@@H]1CCCC[NH2+]1)Cn1cnc2c(c1=O)cc(c(c2)C)C
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/p+1/fC18H24N3O2/h19H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/N:15,16,10,11,12,13,1,2,17,18,7,4,5,14,9,3,6,8,20,19,21,23,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.7826,-3.3238,0;4.3872,-3.1011,0;
Duplicates	CHEMBL5186292_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186292_p7.sdf