CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00261_p7 (214)

Formula C₁₀H₈Cl₂N₃O

MW 257.1

InChIKey OTBXOEAOVRKTNQ-KESKKNCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 1.8428

PSA 56.19

MR 74.0394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.06656

PM7_Total_Energy_ev -2716.84689

PM7_Electronic_Energy_ev -16075.27794

PM7_Dipole_Debye 8.48816

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.933

PM7_LUMO_Energy_ev -5.151

PM7_COSMO_Area_square_ang 241.25

PM7_COSMO_Volue_cubic_ang 256.8

PM7_Electron_Affinity_ev 5.151

PM7_Ionization_Energy_ev 12.933

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -9.042

PM7_Electronigativity_ev 9.042

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 10.506009252120277

OPENEYE_Name 6,7-dichloro-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-2-one

SMILES c1cc(c(c2c1[NH+]=C3NC(=O)CN3C2)Cl)Cl

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)c(Cl)c(cc3)Cl

InChI 1/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)/p+1/fC10H8Cl2N3O/h13-14H/q+1

InChI_3D 1S/C10H8Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2,13H,3-4H2,(H,14,16)

AuxInfo 1/1/N:2,1,9,10,3,5,4,7,6,8,15,16,11,12,13,14/F:m/rA:24nCCCCCCCCCCN+NNOClClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s3;s7;s4d8;s7s8;s8s9s10;d7;s5;s6;s1;s2;s9;s9;s10;s10;s12;s11;/rC:.8679,-.4978,0;;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;3.4722,-.0024,0;2.6012,1.5124,0;4.4313,1.3165,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;6.0234,.5007,0;-.8675,1.5032,0;.8679,2.5135,0;.8677,-.9978,0;-.4327,-.2506,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates DB00261_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00261_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00261_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00261_p7.sdf

Formula	C₁₀H₈Cl₂N₃O
MW	257.1
InChIKey	OTBXOEAOVRKTNQ-KESKKNCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	1.8428
PSA	56.19
MR	74.0394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.06656
PM7_Total_Energy_ev	-2716.84689
PM7_Electronic_Energy_ev	-16075.27794
PM7_Dipole_Debye	8.48816
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.933
PM7_LUMO_Energy_ev	-5.151
PM7_COSMO_Area_square_ang	241.25
PM7_COSMO_Volue_cubic_ang	256.8
PM7_Electron_Affinity_ev	5.151
PM7_Ionization_Energy_ev	12.933
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-9.042
PM7_Electronigativity_ev	9.042
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	10.506009252120277
OPENEYE_Name	6,7-dichloro-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-2-one
SMILES	c1cc(c(c2c1[NH+]=C3NC(=O)CN3C2)Cl)Cl
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)c(Cl)c(cc3)Cl
InChI	1/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)/p+1/fC10H8Cl2N3O/h13-14H/q+1
InChI_3D	1S/C10H8Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2,13H,3-4H2,(H,14,16)
AuxInfo	1/1/N:2,1,9,10,3,5,4,7,6,8,15,16,11,12,13,14/F:m/rA:24nCCCCCCCCCCN+NNOClClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s3;s7;s4d8;s7s8;s8s9s10;d7;s5;s6;s1;s2;s9;s9;s10;s10;s12;s11;/rC:.8679,-.4978,0;;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;3.4722,-.0024,0;2.6012,1.5124,0;4.4313,1.3165,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;6.0234,.5007,0;-.8675,1.5032,0;.8679,2.5135,0;.8677,-.9978,0;-.4327,-.2506,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	DB00261_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00261_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00261_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00261_p7.sdf