CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34328 (10866)

Formula C₁₂H₁₁N₃

MW 197.24

InChIKey LKKMLIBUAXYLOY-DLGLGFIGNA-N

Entry_Date 2023-11-01

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 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.1879

PSA 54.7

MR 62.9701

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.96416

PM7_Total_Energy_ev -2180.84326

PM7_Electronic_Energy_ev -13468.84791

PM7_Dipole_Debye 2.10643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 223.56

PM7_COSMO_Volue_cubic_ang 232.22

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.336512995049505

OPENEYE_Name 1-methyl-5~{H}-pyrido[4,3-b]indol-3-amine

SMILES c1ccc2c(c1)c3c([nH]2)cc(nc3C)N

Canonical_SMILES Nc1nc(C)c2c(c1)[nH]c1c2cccc1

InChI 1/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)

AuxInfo 1/1/N:12,1,2,3,4,5,10,6,8,9,11,7,15,13,14/F:m/rA:26nCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d5s7;d7;s5;s10;s10d11;s8s9;s11;s1;s2;s3;s4;s5;s12;s12;s12;s14;s15;s15;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-3.3459,-2.1013,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-5.9203,.2397,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.4164,1.2446,0;-2.8699,-1.9483,0;-3.822,-2.2542,0;-3.193,-2.5773,0;-2.4775,1.6478,0;-6.2571,-.1298,0;-6.0718,.7162,0;

Duplicates ChEBI34328

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34328.sdf

Formula	C₁₂H₁₁N₃
MW	197.24
InChIKey	LKKMLIBUAXYLOY-DLGLGFIGNA-N
Entry_Date	2023-11-01
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	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.1879
PSA	54.7
MR	62.9701
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.96416
PM7_Total_Energy_ev	-2180.84326
PM7_Electronic_Energy_ev	-13468.84791
PM7_Dipole_Debye	2.10643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	223.56
PM7_COSMO_Volue_cubic_ang	232.22
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.336512995049505
OPENEYE_Name	1-methyl-5~{H}-pyrido[4,3-b]indol-3-amine
SMILES	c1ccc2c(c1)c3c([nH]2)cc(nc3C)N
Canonical_SMILES	Nc1nc(C)c2c(c1)[nH]c1c2cccc1
InChI	1/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)
AuxInfo	1/1/N:12,1,2,3,4,5,10,6,8,9,11,7,15,13,14/F:m/rA:26nCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d5s7;d7;s5;s10;s10d11;s8s9;s11;s1;s2;s3;s4;s5;s12;s12;s12;s14;s15;s15;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-3.3459,-2.1013,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-5.9203,.2397,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.4164,1.2446,0;-2.8699,-1.9483,0;-3.822,-2.2542,0;-3.193,-2.5773,0;-2.4775,1.6478,0;-6.2571,-.1298,0;-6.0718,.7162,0;
Duplicates	ChEBI34328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34328.sdf