CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198013_p0 (2540917)

Formula C₁₈H₂₀N₂

MW 264.37

InChIKey APDZQHGRDPXANI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.2332

PSA 19.03

MR 87.4317

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.266

PM7_Total_Energy_ev -2851.32761

PM7_Electronic_Energy_ev -21845.70276

PM7_Dipole_Debye 2.25357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.175

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 298.39

PM7_COSMO_Volue_cubic_ang 337.25

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 8.175

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.072

PM7_Electronigativity_ev 4.072

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 2.020617109432123

OPENEYE_Name (4~{R},4~{a}~{S},11~{b}~{R})-4-prop-2-ynyl-1,2,3,4~{a},5,6,11,11~{b}-octahydropyrido[3,2-a]carbazole

SMILES C#CCN1CCCC2C1CCc3c2[nH]c4c3cccc4

Canonical_SMILES C#CCN1CCC[C@@H]2[C@@H]1CCc1c2[nH]c2c1cccc2

InChI 1/C18H20N2/c1-2-11-20-12-5-7-15-17(20)10-9-14-13-6-3-4-8-16(13)19-18(14)15/h1,3-4,6,8,15,17,19H,5,7,9-12H2

InChI_3D 1S/C18H20N2/c1-2-11-20-12-5-7-15-17(20)10-9-14-13-6-3-4-8-16(13)19-18(14)15/h1,3-4,6,8,15,17,19H,5,7,9-12H2/t15-,17+/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,5,14,6,11,12,18,15,7,8,16,9,17,10,19,20/rA:40cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s7;d6s7;d8;s8;s11;;s13;s13;s10s14;s12s16;s2;s9s10;s15s17s18;s1;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;/rC:2.6073,-2.4957,0;1.7394,-1.9989,0;-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-.8564,-2.5285,0;-.8777,.4982,0;-1.7411,-.0096,0;;-1.7353,-1.0096,0;-.8632,-1.5101,0;.8716,-1.5021,0;-3.489,-1.0017,0;.0037,-1.0053,0;3.0412,-2.7441,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.2021,.8787,0;-.5592,.8836,0;-2.2329,-.0996,0;-1.9155,.459,0;.1681,.4709,0;.4928,-.0844,0;-1.3033,-.7578,0;-1.295,-1.7621,0;.6232,-1.936,0;1.12,-1.0682,0;-3.4911,-.5017,0;

Duplicates CHEMBL5198013_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p0.sdf

Formula	C₁₈H₂₀N₂
MW	264.37
InChIKey	APDZQHGRDPXANI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.2332
PSA	19.03
MR	87.4317
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.266
PM7_Total_Energy_ev	-2851.32761
PM7_Electronic_Energy_ev	-21845.70276
PM7_Dipole_Debye	2.25357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.175
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	298.39
PM7_COSMO_Volue_cubic_ang	337.25
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	8.175
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.072
PM7_Electronigativity_ev	4.072
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	2.020617109432123
OPENEYE_Name	(4~{R},4~{a}~{S},11~{b}~{R})-4-prop-2-ynyl-1,2,3,4~{a},5,6,11,11~{b}-octahydropyrido[3,2-a]carbazole
SMILES	C#CCN1CCCC2C1CCc3c2[nH]c4c3cccc4
Canonical_SMILES	C#CCN1CCC[C@@H]2[C@@H]1CCc1c2[nH]c2c1cccc2
InChI	1/C18H20N2/c1-2-11-20-12-5-7-15-17(20)10-9-14-13-6-3-4-8-16(13)19-18(14)15/h1,3-4,6,8,15,17,19H,5,7,9-12H2
InChI_3D	1S/C18H20N2/c1-2-11-20-12-5-7-15-17(20)10-9-14-13-6-3-4-8-16(13)19-18(14)15/h1,3-4,6,8,15,17,19H,5,7,9-12H2/t15-,17+/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,5,14,6,11,12,18,15,7,8,16,9,17,10,19,20/rA:40cCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s7;d6s7;d8;s8;s11;;s13;s13;s10s14;s12s16;s2;s9s10;s15s17s18;s1;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;/rC:2.6073,-2.4957,0;1.7394,-1.9989,0;-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-.8564,-2.5285,0;-.8777,.4982,0;-1.7411,-.0096,0;;-1.7353,-1.0096,0;-.8632,-1.5101,0;.8716,-1.5021,0;-3.489,-1.0017,0;.0037,-1.0053,0;3.0412,-2.7441,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.2021,.8787,0;-.5592,.8836,0;-2.2329,-.0996,0;-1.9155,.459,0;.1681,.4709,0;.4928,-.0844,0;-1.3033,-.7578,0;-1.295,-1.7621,0;.6232,-1.936,0;1.12,-1.0682,0;-3.4911,-.5017,0;
Duplicates	CHEMBL5198013_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p0.sdf