CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111128_p0 (12085)

Formula C₁₉H₂₃N

MW 265.4

InChIKey PORDAYLSLHLTRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.5798

PSA 12.03

MR 85.9437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.1755

PM7_Total_Energy_ev -2829.82249

PM7_Electronic_Energy_ev -22381.03394

PM7_Dipole_Debye 1.1948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 305.25

PM7_COSMO_Volue_cubic_ang 349.96

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.715999020846494

OPENEYE_Name ~{N}-methyl-1-[(1~{S},2~{S},3~{S},4~{R})-3-(2-naphthyl)norbornan-2-yl]methanamine

SMILES c1ccc2cc(ccc2c1)C3C4CCC(C4)C3CNC

Canonical_SMILES CNC[C@H]1[C@H]2CC[C@@H]([C@@H]1c1ccc3c(c1)cccc3)C2

InChI 1/C19H23N/c1-20-12-18-15-7-9-17(11-15)19(18)16-8-6-13-4-2-3-5-14(13)10-16/h2-6,8,10,15,17-20H,7,9,11-12H2,1H3

InChI_3D 1S/C19H23N/c1-20-12-18-15-7-9-17(11-15)19(18)16-8-6-13-4-2-3-5-14(13)10-16/h2-6,8,10,15,17-20H,7,9,11-12H2,1H3/t15-,17+,18-,19-/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,12,6,11,7,13,19,8,9,16,10,15,17,14,20/rA:43cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s11;;s10;s11s13s14;s12s13;s14s16;;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.3275,.7451,0;6.9869,1.5207,0;6.3099,1.4148,0;4.9888,1.8833,0;5.3431,.9208,0;6.6507,2.4815,0;5.6482,2.6589,0;7.5806,5.4118,0;6.2509,4.3018,0;6.5954,5.2406,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;6.7593,.4929,0;6.1549,.2759,0;7.4225,1.7661,0;7.3051,1.1349,0;6.8093,1.3905,0;6.415,.926,0;4.6686,2.2673,0;5.022,.5375,0;6.9745,2.8624,0;5.2163,2.9108,0;7.495,5.9044,0;8.0732,5.4973,0;7.6662,4.9191,0;5.7815,4.474,0;6.7204,4.1296,0;6.2749,5.6245,0;

Duplicates CHEMBL111128_p0;CHEMBL331799_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p0.sdf

Formula	C₁₉H₂₃N
MW	265.4
InChIKey	PORDAYLSLHLTRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.5798
PSA	12.03
MR	85.9437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.1755
PM7_Total_Energy_ev	-2829.82249
PM7_Electronic_Energy_ev	-22381.03394
PM7_Dipole_Debye	1.1948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	305.25
PM7_COSMO_Volue_cubic_ang	349.96
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.715999020846494
OPENEYE_Name	~{N}-methyl-1-[(1~{S},2~{S},3~{S},4~{R})-3-(2-naphthyl)norbornan-2-yl]methanamine
SMILES	c1ccc2cc(ccc2c1)C3C4CCC(C4)C3CNC
Canonical_SMILES	CNC[C@H]1[C@H]2CC[C@@H]([C@@H]1c1ccc3c(c1)cccc3)C2
InChI	1/C19H23N/c1-20-12-18-15-7-9-17(11-15)19(18)16-8-6-13-4-2-3-5-14(13)10-16/h2-6,8,10,15,17-20H,7,9,11-12H2,1H3
InChI_3D	1S/C19H23N/c1-20-12-18-15-7-9-17(11-15)19(18)16-8-6-13-4-2-3-5-14(13)10-16/h2-6,8,10,15,17-20H,7,9,11-12H2,1H3/t15-,17+,18-,19-/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,12,6,11,7,13,19,8,9,16,10,15,17,14,20/rA:43cCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s11;;s10;s11s13s14;s12s13;s14s16;;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.3275,.7451,0;6.9869,1.5207,0;6.3099,1.4148,0;4.9888,1.8833,0;5.3431,.9208,0;6.6507,2.4815,0;5.6482,2.6589,0;7.5806,5.4118,0;6.2509,4.3018,0;6.5954,5.2406,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;6.7593,.4929,0;6.1549,.2759,0;7.4225,1.7661,0;7.3051,1.1349,0;6.8093,1.3905,0;6.415,.926,0;4.6686,2.2673,0;5.022,.5375,0;6.9745,2.8624,0;5.2163,2.9108,0;7.495,5.9044,0;8.0732,5.4973,0;7.6662,4.9191,0;5.7815,4.474,0;6.7204,4.1296,0;6.2749,5.6245,0;
Duplicates	CHEMBL111128_p0;CHEMBL331799_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p0.sdf