CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100529_p0 (545)

Formula C₁₆H₁₉ClN₄O

MW 318.81

InChIKey ITQCFPMOKWMQBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.9489

PSA 64.15

MR 92.9114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.36235

PM7_Total_Energy_ev -3529.21359

PM7_Electronic_Energy_ev -26834.52151

PM7_Dipole_Debye 3.01766

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 316.87

PM7_COSMO_Volue_cubic_ang 362.47

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 2.7758587035688276

OPENEYE_Name 7-amino-6-chloro-3-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-one

SMILES c1c2c(cc(c1Cl)N)ncn(c2=O)C3CC4CCC(C3)N4C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)n1cnc2c(c1=O)cc(c(c2)N)Cl

InChI 1/C16H19ClN4O/c1-20-9-2-3-10(20)5-11(4-9)21-8-19-15-7-14(18)13(17)6-12(15)16(21)22/h6-11H,2-5,18H2,1H3

InChI_3D 1S/C16H19ClN4O/c1-20-9-2-3-10(20)5-11(4-9)21-8-19-15-7-14(18)13(17)6-12(15)16(21)22/h6-11H,2-5,18H2,1H3/t9-,10+,11-

AuxInfo 1/0/N:16,9,10,11,12,1,2,7,13,14,15,3,6,5,4,8,22,20,17,19,18,21/E:(2,3)(4,5)(9,10)/rA:41cCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;;s9;;;s9s11;s10s12;s11s12;;s4d7;s7s8s15;s13s14s16;s5;d8;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s20;s20;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;3.4735,1.0079,0;2.6038,-.4989,0;7.9679,-1.2571,0;7.6728,-2.2126,0;5.6903,.6091,0;5.5978,-.2473,0;7.1163,.3838,0;6.877,-.7579,0;4.3408,-.4978,0;8.9874,1.9447,0;2.6012,1.5123,0;3.4748,.0023,0;8.2849,1.233,0;-1.5181,1.8761,0;2.6037,-1.4989,0;-.8653,-.5013,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;8.3905,-1.5243,0;8.3362,-.9189,0;7.3095,-2.5562,0;8.0973,-2.4767,0;5.8846,1.0698,0;5.2897,.9083,0;5.3497,-.6814,0;5.7626,-.7193,0;6.9995,.8699,0;6.5455,-1.1322,0;4.2594,-.9911,0;9.3433,1.5934,0;8.6316,2.2959,0;9.3387,2.3005,0;-1.9504,1.6249,0;-1.5196,2.3761,0;

Duplicates CHEMBL100529_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p0.sdf

Formula	C₁₆H₁₉ClN₄O
MW	318.81
InChIKey	ITQCFPMOKWMQBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.9489
PSA	64.15
MR	92.9114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.36235
PM7_Total_Energy_ev	-3529.21359
PM7_Electronic_Energy_ev	-26834.52151
PM7_Dipole_Debye	3.01766
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	316.87
PM7_COSMO_Volue_cubic_ang	362.47
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	2.7758587035688276
OPENEYE_Name	7-amino-6-chloro-3-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]quinazolin-4-one
SMILES	c1c2c(cc(c1Cl)N)ncn(c2=O)C3CC4CCC(C3)N4C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)n1cnc2c(c1=O)cc(c(c2)N)Cl
InChI	1/C16H19ClN4O/c1-20-9-2-3-10(20)5-11(4-9)21-8-19-15-7-14(18)13(17)6-12(15)16(21)22/h6-11H,2-5,18H2,1H3
InChI_3D	1S/C16H19ClN4O/c1-20-9-2-3-10(20)5-11(4-9)21-8-19-15-7-14(18)13(17)6-12(15)16(21)22/h6-11H,2-5,18H2,1H3/t9-,10+,11-
AuxInfo	1/0/N:16,9,10,11,12,1,2,7,13,14,15,3,6,5,4,8,22,20,17,19,18,21/E:(2,3)(4,5)(9,10)/rA:41cCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;;s9;;;s9s11;s10s12;s11s12;;s4d7;s7s8s15;s13s14s16;s5;d8;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s20;s20;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;3.4735,1.0079,0;2.6038,-.4989,0;7.9679,-1.2571,0;7.6728,-2.2126,0;5.6903,.6091,0;5.5978,-.2473,0;7.1163,.3838,0;6.877,-.7579,0;4.3408,-.4978,0;8.9874,1.9447,0;2.6012,1.5123,0;3.4748,.0023,0;8.2849,1.233,0;-1.5181,1.8761,0;2.6037,-1.4989,0;-.8653,-.5013,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;8.3905,-1.5243,0;8.3362,-.9189,0;7.3095,-2.5562,0;8.0973,-2.4767,0;5.8846,1.0698,0;5.2897,.9083,0;5.3497,-.6814,0;5.7626,-.7193,0;6.9995,.8699,0;6.5455,-1.1322,0;4.2594,-.9911,0;9.3433,1.5934,0;8.6316,2.2959,0;9.3387,2.3005,0;-1.9504,1.6249,0;-1.5196,2.3761,0;
Duplicates	CHEMBL100529_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p0.sdf