CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04069 (4369)

Formula C₁₂H₁₁N₃

MW 197.24

InChIKey QKVREUJWFZJEJK-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.4056

PSA 51.8

MR 59.6904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.37863

PM7_Total_Energy_ev -2180.13579

PM7_Electronic_Energy_ev -13414.22335

PM7_Dipole_Debye 4.87443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 221.98

PM7_COSMO_Volue_cubic_ang 232.59

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.8167955097824766

OPENEYE_Name 5,6-dihydrobenzo[h]cinnolin-3-amine

SMILES c1ccc2c(c1)-c3c(cc(nn3)N)CC2

Canonical_SMILES Nc1nnc2c(c1)CCc1c2cccc1

InChI 1/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)

AuxInfo 1/1/N:2,1,4,3,11,12,5,7,8,6,10,9,15,14,13/F:m/rA:26nCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6s8;s5;s7;s8s11;d9;d10s13;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s15;s15;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-6.0414,.0345,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-6.2944,-.3968,0;-6.2884,.4692,0;

Duplicates DB04069

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04069.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04069.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04069.sdf

Formula	C₁₂H₁₁N₃
MW	197.24
InChIKey	QKVREUJWFZJEJK-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.4056
PSA	51.8
MR	59.6904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.37863
PM7_Total_Energy_ev	-2180.13579
PM7_Electronic_Energy_ev	-13414.22335
PM7_Dipole_Debye	4.87443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	221.98
PM7_COSMO_Volue_cubic_ang	232.59
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.8167955097824766
OPENEYE_Name	5,6-dihydrobenzo[h]cinnolin-3-amine
SMILES	c1ccc2c(c1)-c3c(cc(nn3)N)CC2
Canonical_SMILES	Nc1nnc2c(c1)CCc1c2cccc1
InChI	1/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)
AuxInfo	1/1/N:2,1,4,3,11,12,5,7,8,6,10,9,15,14,13/F:m/rA:26nCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6s8;s5;s7;s8s11;d9;d10s13;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s15;s15;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-6.0414,.0345,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-6.2944,-.3968,0;-6.2884,.4692,0;
Duplicates	DB04069
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04069.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04069.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04069.sdf