CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04866_p0 (5215)

Formula C₁₆H₁₇BrClN₃O₃

MW 414.69

InChIKey LVASCWIMLIKXLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.48

logP 2.2133

PSA 84.22

MR 99.5885

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.34812

PM7_Total_Energy_ev -4128.81357

PM7_Electronic_Energy_ev -30381.97386

PM7_Dipole_Debye 5.63415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 356.89

PM7_COSMO_Volue_cubic_ang 409.47

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -5.3905

PM7_Electronigativity_ev 5.3905

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 3.551826213176873

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

SMILES c1c2c(cc(c1Cl)Br)ncn(c2=O)CC(=O)CC3C(CCCN3)O

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

InChI 1/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2

InChI_3D 1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1

AuxInfo 1/0/N:10,11,12,15,1,2,16,7,9,3,6,5,4,14,13,8,24,23,18,17,19,21,22,20/rA:41cCCCCCCCCCCCCCCCCNNNOOOClBrHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;;s10;s10;s11;s13;s9s14;s9;s4d7;s12s14;s7s8s16;d8;d9;s13;s5;s6;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s22;/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;5.2068,-.9978,0;3.926,-5.2908,0;4.9119,-5.4578,0;3.5785,-4.3475,0;5.554,-4.6911,0;5.2066,-3.7478,0;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;7.067,-3.8117,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.9289,-5.7908,0;3.434,-5.38,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.147,-4.6,0;3.2541,-3.967,0;5.8761,-5.0735,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0442,-3.1021,0;7.5008,-4.0604,0;

Duplicates DB04866_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04866_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04866_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04866_p0.sdf

Formula	C₁₆H₁₇BrClN₃O₃
MW	414.69
InChIKey	LVASCWIMLIKXLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.48
logP	2.2133
PSA	84.22
MR	99.5885
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.34812
PM7_Total_Energy_ev	-4128.81357
PM7_Electronic_Energy_ev	-30381.97386
PM7_Dipole_Debye	5.63415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	356.89
PM7_COSMO_Volue_cubic_ang	409.47
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-5.3905
PM7_Electronigativity_ev	5.3905
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	3.551826213176873
OPENEYE_Name	7-bromo-6-chloro-3-[3-[(2~{R},3~{S})-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one
SMILES	c1c2c(cc(c1Cl)Br)ncn(c2=O)CC(=O)CC3C(CCCN3)O
Canonical_SMILES	O=C(Cn1cnc2c(c1=O)cc(c(c2)Br)Cl)C[C@H]1NCCC[C@@H]1O
InChI	1/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2
InChI_3D	1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1
AuxInfo	1/0/N:10,11,12,15,1,2,16,7,9,3,6,5,4,14,13,8,24,23,18,17,19,21,22,20/rA:41cCCCCCCCCCCCCCCCCNNNOOOClBrHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;;s10;s10;s11;s13;s9s14;s9;s4d7;s12s14;s7s8s16;d8;d9;s13;s5;s6;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s18;s22;/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;5.2068,-.9978,0;3.926,-5.2908,0;4.9119,-5.4578,0;3.5785,-4.3475,0;5.554,-4.6911,0;5.2066,-3.7478,0;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;7.067,-3.8117,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;3.9289,-5.7908,0;3.434,-5.38,0;5.3457,-5.7065,0;4.7432,-5.9284,0;3.147,-4.6,0;3.2541,-3.967,0;5.8761,-5.0735,0;5.6988,-3.6601,0;5.7067,-1.9979,0;4.7067,-1.9978,0;4.0908,-.9308,0;4.5908,-.0648,0;4.0442,-3.1021,0;7.5008,-4.0604,0;
Duplicates	DB04866_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04866_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04866_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04866_p0.sdf