CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108191_s0_p7 (8754)

Formula C₂₀H₂₄NO

MW 294.42

InChIKey FOEHAAUAFQEKHL-YPIOZKOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 1.6466

PSA 24.67

MR 90.9495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.24064

PM7_Total_Energy_ev -3254.98843

PM7_Electronic_Energy_ev -27546.02602

PM7_Dipole_Debye 15.09768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.82

PM7_LUMO_Energy_ev -3.962

PM7_COSMO_Area_square_ang 316.92

PM7_COSMO_Volue_cubic_ang 384.52

PM7_Electron_Affinity_ev 3.962

PM7_Ionization_Energy_ev 11.82

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -7.891

PM7_Electronigativity_ev 7.891

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 7.924138584881649

OPENEYE_Name [(15~{S},16~{R})-16-(hydroxymethyl)-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methyl-dimethyl-ammonium

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3C[NH+](C)C)CO

Canonical_SMILES OC[C@@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1C[NH+](C)C)c1c2cccc1

InChI 1/C20H23NO/c1-21(2)11-17-18(12-22)20-15-9-5-3-7-13(15)19(17)14-8-4-6-10-16(14)20/h3-10,17-20,22H,11-12H2,1-2H3/p+1/fC20H24NO/h21H/q+1

InChI_3D 1S/C20H23NO/c1-21(2)11-17-18(12-22)20-15-9-5-3-7-13(15)19(17)14-8-4-6-10-16(14)20/h3-10,17-20,22H,11-12H2,1-2H3/p+1/t17-,18+,19-,20+/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,19,20,9,10,11,12,15,16,13,14,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;s13;s14s15;;;s15;s16;s17s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s21;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;4.7502,-2.939,0;6.096,-3.3737,0;5.1849,-1.5933,0;4.908,2.2384,0;5.6404,-2.4835,0;5.4,3.1089,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8749,.0769,0;4.8981,1.2357,0;4.5225,-2.4939,0;4.978,-3.3841,0;4.3051,-3.1668,0;6.5411,-3.1459,0;5.6509,-3.6015,0;6.3237,-3.8188,0;5.63,-1.3655,0;4.7398,-1.821,0;4.4727,2.4844,0;5.3432,1.9923,0;5.1461,3.5396,0;6.0855,-2.2557,0;

Duplicates CHEMBL108191_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p7.sdf

Formula	C₂₀H₂₄NO
MW	294.42
InChIKey	FOEHAAUAFQEKHL-YPIOZKOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	1.6466
PSA	24.67
MR	90.9495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.24064
PM7_Total_Energy_ev	-3254.98843
PM7_Electronic_Energy_ev	-27546.02602
PM7_Dipole_Debye	15.09768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.82
PM7_LUMO_Energy_ev	-3.962
PM7_COSMO_Area_square_ang	316.92
PM7_COSMO_Volue_cubic_ang	384.52
PM7_Electron_Affinity_ev	3.962
PM7_Ionization_Energy_ev	11.82
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-7.891
PM7_Electronigativity_ev	7.891
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	7.924138584881649
OPENEYE_Name	[(15~{S},16~{R})-16-(hydroxymethyl)-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3C[NH+](C)C)CO
Canonical_SMILES	OC[C@@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1C[NH+](C)C)c1c2cccc1
InChI	1/C20H23NO/c1-21(2)11-17-18(12-22)20-15-9-5-3-7-13(15)19(17)14-8-4-6-10-16(14)20/h3-10,17-20,22H,11-12H2,1-2H3/p+1/fC20H24NO/h21H/q+1
InChI_3D	1S/C20H23NO/c1-21(2)11-17-18(12-22)20-15-9-5-3-7-13(15)19(17)14-8-4-6-10-16(14)20/h3-10,17-20,22H,11-12H2,1-2H3/p+1/t17-,18+,19-,20+/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,19,20,9,10,11,12,15,16,13,14,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;s11s12;s13;s14s15;;;s15;s16;s17s18s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s21;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;4.7502,-2.939,0;6.096,-3.3737,0;5.1849,-1.5933,0;4.908,2.2384,0;5.6404,-2.4835,0;5.4,3.1089,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8749,.0769,0;4.8981,1.2357,0;4.5225,-2.4939,0;4.978,-3.3841,0;4.3051,-3.1668,0;6.5411,-3.1459,0;5.6509,-3.6015,0;6.3237,-3.8188,0;5.63,-1.3655,0;4.7398,-1.821,0;4.4727,2.4844,0;5.3432,1.9923,0;5.1461,3.5396,0;6.0855,-2.2557,0;
Duplicates	CHEMBL108191_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p7.sdf