CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108191_s0_p0 (8753)

Formula C₂₀H₂₃NO

MW 293.41

InChIKey FOEHAAUAFQEKHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.0637

PSA 23.47

MR 89.6918

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.53357

PM7_Total_Energy_ev -3247.81794

PM7_Electronic_Energy_ev -27120.46373

PM7_Dipole_Debye 3.6408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 314.54

PM7_COSMO_Volue_cubic_ang 380.14

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -4.251

PM7_Electronigativity_ev 4.251

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 1.9858242857142858

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

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3CN(C)C)CO

Canonical_SMILES OC[C@@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1CN(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

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/t17-,18+,19-,20+/m1/s1

AuxInfo 1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.6392,-2.5341,0;5.0973,-3.3231,0;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;6.6139,-3.0334,0;6.6645,-2.0347,0;7.1385,-2.5594,0;5.5171,-3.5947,0;4.6774,-3.0515,0;4.8257,-3.7429,0;4.7398,-1.821,0;5.63,-1.3655,0;4.4727,2.4844,0;5.3432,1.9923,0;5.1461,3.5396,0;

Duplicates CHEMBL108191_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p0.sdf

Formula	C₂₀H₂₃NO
MW	293.41
InChIKey	FOEHAAUAFQEKHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.0637
PSA	23.47
MR	89.6918
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.53357
PM7_Total_Energy_ev	-3247.81794
PM7_Electronic_Energy_ev	-27120.46373
PM7_Dipole_Debye	3.6408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	314.54
PM7_COSMO_Volue_cubic_ang	380.14
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-4.251
PM7_Electronigativity_ev	4.251
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	1.9858242857142858
OPENEYE_Name	[(15~{R},16~{S})-16-[(dimethylamino)methyl]-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methanol
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3CN(C)C)CO
Canonical_SMILES	OC[C@@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1CN(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
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/t17-,18+,19-,20+/m1/s1
AuxInfo	1/0/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)/rA:45cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.6392,-2.5341,0;5.0973,-3.3231,0;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;6.6139,-3.0334,0;6.6645,-2.0347,0;7.1385,-2.5594,0;5.5171,-3.5947,0;4.6774,-3.0515,0;4.8257,-3.7429,0;4.7398,-1.821,0;5.63,-1.3655,0;4.4727,2.4844,0;5.3432,1.9923,0;5.1461,3.5396,0;
Duplicates	CHEMBL108191_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108191_s0_p0.sdf