CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198013_p7 (2540918)

Formula C₁₈H₂₁N₂

MW 265.38

InChIKey APDZQHGRDPXANI-PVTLDAIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.4474

PSA 20.23

MR 88.3944

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.00113

PM7_Total_Energy_ev -2858.80328

PM7_Electronic_Energy_ev -22241.36077

PM7_Dipole_Debye 12.82722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.827

PM7_LUMO_Energy_ev -3.86

PM7_COSMO_Area_square_ang 301.45

PM7_COSMO_Volue_cubic_ang 343.06

PM7_Electron_Affinity_ev 3.86

PM7_Ionization_Energy_ev 10.827

PM7_Energy_Gap_ev 6.967

PM7_Global_Hardness_ev 3.4835

PM7_Global_Softness_ev 0.2870676044208411

PM7_Chemical_Potential_ev -7.3435

PM7_Electronigativity_ev 7.3435

PM7_Back_Donation_Energy_ev -0.870875

PM7_Electrophilicity_ev 7.740346239414382

OPENEYE_Name (4~{R},4~{a}~{S},11~{b}~{R})-4-prop-2-ynyl-2,3,4,4~{a},5,6,11,11~{b}-octahydro-1~{H}-pyrido[3,2-a]carbazol-4-ium

SMILES C#CC[NH+]1CCCC2C1CCc3c2[nH]c4c3cccc4

Canonical_SMILES C#CC[N@H+]1CCC[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/p+1/fC18H21N2/h20H/q+1

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/p+1/t15-,17+/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,5,14,6,11,12,18,15,7,8,16,9,17,10,19,20/F:m/rA:41cCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:3.6943,-.3405,0;2.7101,-.5178,0;-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;1.726,-.6951,0;-3.489,-1.0017,0;.0037,-1.0053,0;4.1864,-.2519,0;-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;1.8146,-1.1871,0;1.6373,-.203,0;-3.4911,-.5017,0;.1764,-1.4745,0;

Duplicates CHEMBL5198013_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p7.sdf

Formula	C₁₈H₂₁N₂
MW	265.38
InChIKey	APDZQHGRDPXANI-PVTLDAIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.4474
PSA	20.23
MR	88.3944
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.00113
PM7_Total_Energy_ev	-2858.80328
PM7_Electronic_Energy_ev	-22241.36077
PM7_Dipole_Debye	12.82722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.827
PM7_LUMO_Energy_ev	-3.86
PM7_COSMO_Area_square_ang	301.45
PM7_COSMO_Volue_cubic_ang	343.06
PM7_Electron_Affinity_ev	3.86
PM7_Ionization_Energy_ev	10.827
PM7_Energy_Gap_ev	6.967
PM7_Global_Hardness_ev	3.4835
PM7_Global_Softness_ev	0.2870676044208411
PM7_Chemical_Potential_ev	-7.3435
PM7_Electronigativity_ev	7.3435
PM7_Back_Donation_Energy_ev	-0.870875
PM7_Electrophilicity_ev	7.740346239414382
OPENEYE_Name	(4~{R},4~{a}~{S},11~{b}~{R})-4-prop-2-ynyl-2,3,4,4~{a},5,6,11,11~{b}-octahydro-1~{H}-pyrido[3,2-a]carbazol-4-ium
SMILES	C#CC[NH+]1CCCC2C1CCc3c2[nH]c4c3cccc4
Canonical_SMILES	C#CC[N@H+]1CCC[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/p+1/fC18H21N2/h20H/q+1
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/p+1/t15-,17+/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,5,14,6,11,12,18,15,7,8,16,9,17,10,19,20/F:m/rA:41cCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:3.6943,-.3405,0;2.7101,-.5178,0;-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;1.726,-.6951,0;-3.489,-1.0017,0;.0037,-1.0053,0;4.1864,-.2519,0;-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;1.8146,-1.1871,0;1.6373,-.203,0;-3.4911,-.5017,0;.1764,-1.4745,0;
Duplicates	CHEMBL5198013_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198013_p7.sdf