CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185290 (2527062)

Formula C₁₅H₁₆N₂

MW 224.3

InChIKey QZSTULHFWXRSKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.0788

PSA 17.82

MR 73.081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.60744

PM7_Total_Energy_ev -2430.52921

PM7_Electronic_Energy_ev -16998.17333

PM7_Dipole_Debye 2.72449

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 259.51

PM7_COSMO_Volue_cubic_ang 284.78

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.3875

PM7_Electronigativity_ev 4.3875

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 2.4912846188689013

OPENEYE_Name 9-isopropyl-3-methyl-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3cc(ncc3n2C(C)C)C

Canonical_SMILES Cc1ncc2c(c1)c1ccccc1n2C(C)C

InChI 1/C15H16N2/c1-10(2)17-14-7-5-4-6-12(14)13-8-11(3)16-9-15(13)17/h4-10H,1-3H3

InChI_3D 1S/C15H16N2/c1-10(2)17-14-7-5-4-6-12(14)13-8-11(3)16-9-15(13)17/h4-10H,1-3H3

AuxInfo 1/0/N:13,14,12,1,2,3,4,5,6,15,11,7,8,9,10,16,17/E:(1,2)/rA:33nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;;s13s14;s6d11;s9s10s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;3.9487,1.7045,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;4.9782,-.7423,0;3.1537,3.8401,0;1.1537,3.8385,0;2.1537,3.8393,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.1029,2.1801,0;5.35,-.4079,0;4.6064,-1.0766,0;5.3125,-1.114,0;3.1533,4.3401,0;3.1542,3.3401,0;3.6537,3.8406,0;1.1542,3.3385,0;1.1533,4.3385,0;.6537,3.838,0;2.1533,4.3393,0;

Duplicates CHEMBL5185290

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185290.sdf

Formula	C₁₅H₁₆N₂
MW	224.3
InChIKey	QZSTULHFWXRSKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.0788
PSA	17.82
MR	73.081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.60744
PM7_Total_Energy_ev	-2430.52921
PM7_Electronic_Energy_ev	-16998.17333
PM7_Dipole_Debye	2.72449
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	259.51
PM7_COSMO_Volue_cubic_ang	284.78
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.3875
PM7_Electronigativity_ev	4.3875
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	2.4912846188689013
OPENEYE_Name	9-isopropyl-3-methyl-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3cc(ncc3n2C(C)C)C
Canonical_SMILES	Cc1ncc2c(c1)c1ccccc1n2C(C)C
InChI	1/C15H16N2/c1-10(2)17-14-7-5-4-6-12(14)13-8-11(3)16-9-15(13)17/h4-10H,1-3H3
InChI_3D	1S/C15H16N2/c1-10(2)17-14-7-5-4-6-12(14)13-8-11(3)16-9-15(13)17/h4-10H,1-3H3
AuxInfo	1/0/N:13,14,12,1,2,3,4,5,6,15,11,7,8,9,10,16,17/E:(1,2)/rA:33nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;;;s13s14;s6d11;s9s10s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;3.9487,1.7045,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;4.3095,.0013,0;4.9782,-.7423,0;3.1537,3.8401,0;1.1537,3.8385,0;2.1537,3.8393,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.1029,2.1801,0;5.35,-.4079,0;4.6064,-1.0766,0;5.3125,-1.114,0;3.1533,4.3401,0;3.1542,3.3401,0;3.6537,3.8406,0;1.1542,3.3385,0;1.1533,4.3385,0;.6537,3.838,0;2.1533,4.3393,0;
Duplicates	CHEMBL5185290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185290.sdf