CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111128_p7 (12086)

Formula C₁₉H₂₄N

MW 266.41

InChIKey PORDAYLSLHLTRQ-RVNIVXIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 3.1627

PSA 16.61

MR 87.2014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.13923

PM7_Total_Energy_ev -2837.02935

PM7_Electronic_Energy_ev -22749.87898

PM7_Dipole_Debye 16.03175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.922

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 308.23

PM7_COSMO_Volue_cubic_ang 354.53

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 10.922

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -7.374

PM7_Electronigativity_ev 7.374

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 7.662891206313416

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

SMILES c1ccc2cc(ccc2c1)C3C4CCC(C4)C3C[NH2+]C

Canonical_SMILES C[NH2+]C[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/p+1/fC19H24N/h20H/q+1

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/p+1/t15-,17+,18-,19-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,12,6,11,7,13,19,8,9,16,10,15,17,14,20/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/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;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;4.6715,3.6116,0;5.6728,3.7954,0;5.2429,3.2617,0;4.9888,1.8833,0;4.332,2.6711,0;6.3372,3.0241,0;5.9901,2.0671,0;9.6851,1.4274,0;7.7144,1.7686,0;8.6998,1.598,0;-.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;4.6687,4.1116,0;4.1788,3.6964,0;6.103,4.0502,0;5.4976,4.2637,0;5.4713,3.7065,0;4.872,3.597,0;5.1615,1.4141,0;3.8395,2.5844,0;6.829,3.1144,0;5.9926,1.5671,0;9.5998,.9347,0;9.7704,1.92,0;10.1778,1.3421,0;7.6291,1.2759,0;7.7997,2.2612,0;8.7851,2.0906,0;8.6145,1.1053,0;

Duplicates CHEMBL111128_p7;CHEMBL331799_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p7.sdf

Formula	C₁₉H₂₄N
MW	266.41
InChIKey	PORDAYLSLHLTRQ-RVNIVXIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	3.1627
PSA	16.61
MR	87.2014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.13923
PM7_Total_Energy_ev	-2837.02935
PM7_Electronic_Energy_ev	-22749.87898
PM7_Dipole_Debye	16.03175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.922
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	308.23
PM7_COSMO_Volue_cubic_ang	354.53
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	10.922
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-7.374
PM7_Electronigativity_ev	7.374
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	7.662891206313416
OPENEYE_Name	methyl-[[(1~{S},2~{S},3~{S},4~{R})-3-(2-naphthyl)norbornan-2-yl]methyl]ammonium
SMILES	c1ccc2cc(ccc2c1)C3C4CCC(C4)C3C[NH2+]C
Canonical_SMILES	C[NH2+]C[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/p+1/fC19H24N/h20H/q+1
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/p+1/t15-,17+,18-,19-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,12,6,11,7,13,19,8,9,16,10,15,17,14,20/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/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;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;4.6715,3.6116,0;5.6728,3.7954,0;5.2429,3.2617,0;4.9888,1.8833,0;4.332,2.6711,0;6.3372,3.0241,0;5.9901,2.0671,0;9.6851,1.4274,0;7.7144,1.7686,0;8.6998,1.598,0;-.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;4.6687,4.1116,0;4.1788,3.6964,0;6.103,4.0502,0;5.4976,4.2637,0;5.4713,3.7065,0;4.872,3.597,0;5.1615,1.4141,0;3.8395,2.5844,0;6.829,3.1144,0;5.9926,1.5671,0;9.5998,.9347,0;9.7704,1.92,0;10.1778,1.3421,0;7.6291,1.2759,0;7.7997,2.2612,0;8.7851,2.0906,0;8.6145,1.1053,0;
Duplicates	CHEMBL111128_p7;CHEMBL331799_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111128_p7.sdf