CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100529_p7 (546)

Formula C₁₆H₂₀ClN₄O

MW 319.81

InChIKey ITQCFPMOKWMQBM-GZTUVFCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.1631

PSA 65.35

MR 93.8741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.69795

PM7_Total_Energy_ev -3536.27671

PM7_Electronic_Energy_ev -27224.42838

PM7_Dipole_Debye 20.61887

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.928

PM7_LUMO_Energy_ev -3.814

PM7_COSMO_Area_square_ang 316.1

PM7_COSMO_Volue_cubic_ang 365.65

PM7_Electron_Affinity_ev 3.814

PM7_Ionization_Energy_ev 10.928

PM7_Energy_Gap_ev 7.114

PM7_Global_Hardness_ev 3.557

PM7_Global_Softness_ev 0.281135788585887

PM7_Chemical_Potential_ev -7.371

PM7_Electronigativity_ev 7.371

PM7_Back_Donation_Energy_ev -0.88925

PM7_Electrophilicity_ev 7.637284368850155

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

SMILES c1c2c(cc(c1Cl)N)ncn(c2=O)C3CC4CCC(C3)[NH+]4C

Canonical_SMILES Clc1cc2c(cc1N)ncn(c2=O)[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

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/p+1/fC16H20ClN4O/h20H/q+1

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/p+1/t9-,10+,11-

AuxInfo 1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHHHHHHHH/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;s19;/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;6.8116,-3.2596,0;7.4916,-2.5264,0;4.0567,-2.2199,0;4.7522,-1.7117,0;4.9647,-3.3423,0;5.8339,-2.5644,0;4.3408,-.4978,0;3.8609,-5.0837,0;2.6012,1.5123,0;3.4748,.0023,0;4.8133,-4.7789,0;-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;7.2542,-3.4921,0;6.7027,-3.7476,0;7.6075,-2.04,0;7.9326,-2.7621,0;3.7548,-2.6185,0;3.5973,-2.0225,0;5.0042,-1.2798,0;5.2434,-1.6185,0;4.4852,-3.4841,0;5.9923,-2.0901,0;4.7274,-.1807,0;4.0133,-5.5599,0;3.7085,-4.6075,0;3.3847,-5.2361,0;-1.9504,1.6249,0;-1.5196,2.3761,0;5.1446,-5.1534,0;

Duplicates CHEMBL100529_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p7.sdf

Formula	C₁₆H₂₀ClN₄O
MW	319.81
InChIKey	ITQCFPMOKWMQBM-GZTUVFCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.1631
PSA	65.35
MR	93.8741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.69795
PM7_Total_Energy_ev	-3536.27671
PM7_Electronic_Energy_ev	-27224.42838
PM7_Dipole_Debye	20.61887
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.928
PM7_LUMO_Energy_ev	-3.814
PM7_COSMO_Area_square_ang	316.1
PM7_COSMO_Volue_cubic_ang	365.65
PM7_Electron_Affinity_ev	3.814
PM7_Ionization_Energy_ev	10.928
PM7_Energy_Gap_ev	7.114
PM7_Global_Hardness_ev	3.557
PM7_Global_Softness_ev	0.281135788585887
PM7_Chemical_Potential_ev	-7.371
PM7_Electronigativity_ev	7.371
PM7_Back_Donation_Energy_ev	-0.88925
PM7_Electrophilicity_ev	7.637284368850155
OPENEYE_Name	7-amino-6-chloro-3-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]quinazolin-4-one
SMILES	c1c2c(cc(c1Cl)N)ncn(c2=O)C3CC4CCC(C3)[NH+]4C
Canonical_SMILES	Clc1cc2c(cc1N)ncn(c2=O)[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
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/p+1/fC16H20ClN4O/h20H/q+1
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/p+1/t9-,10+,11-
AuxInfo	1/1/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)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHHHHHHHH/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;s19;/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;6.8116,-3.2596,0;7.4916,-2.5264,0;4.0567,-2.2199,0;4.7522,-1.7117,0;4.9647,-3.3423,0;5.8339,-2.5644,0;4.3408,-.4978,0;3.8609,-5.0837,0;2.6012,1.5123,0;3.4748,.0023,0;4.8133,-4.7789,0;-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;7.2542,-3.4921,0;6.7027,-3.7476,0;7.6075,-2.04,0;7.9326,-2.7621,0;3.7548,-2.6185,0;3.5973,-2.0225,0;5.0042,-1.2798,0;5.2434,-1.6185,0;4.4852,-3.4841,0;5.9923,-2.0901,0;4.7274,-.1807,0;4.0133,-5.5599,0;3.7085,-4.6075,0;3.3847,-5.2361,0;-1.9504,1.6249,0;-1.5196,2.3761,0;5.1446,-5.1534,0;
Duplicates	CHEMBL100529_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100529_p7.sdf