CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191335_t0 (2533647)

Formula C₁₂H₉N₃O₂

MW 227.22

InChIKey VTCFRLVPCJMFDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.3473

PSA 78.34

MR 65.8072

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.84752

PM7_Total_Energy_ev -2741.21775

PM7_Electronic_Energy_ev -16726.24325

PM7_Dipole_Debye 3.18533

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.601

PM7_COSMO_Area_square_ang 237.62

PM7_COSMO_Volue_cubic_ang 250.21

PM7_Electron_Affinity_ev 1.601

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 3.8144907803313735

OPENEYE_Name 1-methyl-8-nitro-9~{H}-pyrido[3,4-b]indole

SMILES c1cc2c3ccnc(c3[nH]c2c(c1)[N+](=O)[O-])C

Canonical_SMILES O[N](=O)c1cccc2c1[nH]c1c2ccnc1C

InChI 1/C12H9N3O2/c1-7-11-9(5-6-13-7)8-3-2-4-10(15(16)17)12(8)14-11/h2-6,14H,1H3

InChI_3D 1S/C12H10N3O2/c1-7-11-9(5-6-13-7)8-3-2-4-10(15(16)17)12(8)14-11/h2-6,14H,1H3,(H,16,17)

AuxInfo 1/0/N:12,1,2,3,4,5,11,6,7,10,9,8,13,14,15,16,17/E:(16,17)/CRV:15.5/rA:26nCCCCCCCCCCCCNNN+O-OHHHHHHHHH/rB:d1;s1;;d4;s2;s4s6;d6;d7;d3s8;s9;s11;s5d11;s8s9;s10;s15;d15;s1;s2;s3;s4;s5;s12;s12;s12;s14;/rC:;.9816,-.2059,0;-.3143,.9606,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;.3605,1.7075,0;3.9487,1.7045,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;.053,2.6591,0;-.9248,2.8685,0;.7234,3.4011,0;-.3337,-.3724,0;1.1369,-.6812,0;-.8034,1.0645,0;3.1701,-.6803,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;2.1548,2.5893,0;

Duplicates CHEMBL5191335_t0;CHEMBL5191335_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191335_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191335_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191335_t0.sdf

Formula	C₁₂H₉N₃O₂
MW	227.22
InChIKey	VTCFRLVPCJMFDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.3473
PSA	78.34
MR	65.8072
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.84752
PM7_Total_Energy_ev	-2741.21775
PM7_Electronic_Energy_ev	-16726.24325
PM7_Dipole_Debye	3.18533
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.601
PM7_COSMO_Area_square_ang	237.62
PM7_COSMO_Volue_cubic_ang	250.21
PM7_Electron_Affinity_ev	1.601
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	3.8144907803313735
OPENEYE_Name	1-methyl-8-nitro-9~{H}-pyrido[3,4-b]indole
SMILES	c1cc2c3ccnc(c3[nH]c2c(c1)[N+](=O)[O-])C
Canonical_SMILES	O[N](=O)c1cccc2c1[nH]c1c2ccnc1C
InChI	1/C12H9N3O2/c1-7-11-9(5-6-13-7)8-3-2-4-10(15(16)17)12(8)14-11/h2-6,14H,1H3
InChI_3D	1S/C12H10N3O2/c1-7-11-9(5-6-13-7)8-3-2-4-10(15(16)17)12(8)14-11/h2-6,14H,1H3,(H,16,17)
AuxInfo	1/0/N:12,1,2,3,4,5,11,6,7,10,9,8,13,14,15,16,17/E:(16,17)/CRV:15.5/rA:26nCCCCCCCCCCCCNNN+O-OHHHHHHHHH/rB:d1;s1;;d4;s2;s4s6;d6;d7;d3s8;s9;s11;s5d11;s8s9;s10;s15;d15;s1;s2;s3;s4;s5;s12;s12;s12;s14;/rC:;.9816,-.2059,0;-.3143,.9606,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;.3605,1.7075,0;3.9487,1.7045,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;.053,2.6591,0;-.9248,2.8685,0;.7234,3.4011,0;-.3337,-.3724,0;1.1369,-.6812,0;-.8034,1.0645,0;3.1701,-.6803,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;2.1548,2.5893,0;
Duplicates	CHEMBL5191335_t0;CHEMBL5191335_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191335_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191335_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191335_t0.sdf