CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104278 (4430)

Formula C₂₂H₁₈N

MW 296.39

InChIKey CUIDVHMKFCRIHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 4.9879

PSA 3.88

MR 100.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.8449

PM7_Total_Energy_ev -3123.62745

PM7_Electronic_Energy_ev -23488.8107

PM7_Dipole_Debye 20.50589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.737

PM7_LUMO_Energy_ev -5.238

PM7_COSMO_Area_square_ang 338.56

PM7_COSMO_Volue_cubic_ang 374.06

PM7_Electron_Affinity_ev 5.238

PM7_Ionization_Energy_ev 10.737

PM7_Energy_Gap_ev 5.499

PM7_Global_Hardness_ev 2.7495

PM7_Global_Softness_ev 0.36370249136206584

PM7_Chemical_Potential_ev -7.9875

PM7_Electronigativity_ev 7.9875

PM7_Back_Donation_Energy_ev -0.687375

PM7_Electrophilicity_ev 11.602137888707038

OPENEYE_Name 1-methyl-4-[(~{E})-2-(9-phenanthryl)vinyl]pyridin-1-ium

SMILES c1ccc2c(c1)cc(c3c2cccc3)C=Cc4cc[n+](cc4)C

Canonical_SMILES C[n+]1ccc(cc1)/C=C/c1cc2ccccc2c2c1cccc2

InChI 1/C22H18N/c1-23-14-12-17(13-15-23)10-11-19-16-18-6-2-3-7-20(18)22-9-5-4-8-21(19)22/h2-16H,1H3/q+1

InChI_3D 1S/C22H18N/c1-23-14-12-17(13-15-23)10-11-19-16-18-6-2-3-7-20(18)22-9-5-4-8-21(19)22/h2-16H,1H3/q+1/b11-10+

AuxInfo 1/0/N:22,1,2,4,3,5,6,8,7,20,21,9,10,12,13,11,18,14,19,15,17,16,23/E:(12,13)(14,15)/CRV:23+1/rA:41nCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d9;s10;d5s11;d6s14;d7s15;d8s16;s9d10;d11s17;s18;s19w20;;s12d13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s22;s22;s22;/rC:-.878,-5.5223,0;-.0076,-6.0262,0;3.4927,-4.0194,0;3.4912,-3.0069,0;-.8737,-4.5173,0;.8668,-5.5253,0;2.616,-4.524,0;2.6129,-2.4993,0;-.8675,.4975,0;.8675,.4975,0;-.0057,-3.0071,0;-.8675,1.5027,0;.8675,1.5027,0;-.007,-4.0185,0;.8633,-4.5225,0;1.7433,-4.0219,0;1.7418,-3.0095,0;;.866,-2.5,0;0,-1,0;.866,-1.5,0;0,3.0104,0;0,2.0104,0;-1.3117,-5.7711,0;-.0088,-6.5262,0;3.9257,-4.2693,0;3.9241,-2.7567,0;-1.306,-4.2662,0;1.2998,-5.7753,0;2.616,-5.024,0;2.6114,-1.9993,0;-1.3001,.2469,0;1.3001,.2469,0;-.4389,-2.7576,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates CHEMBL104278;CHEMBL166410_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104278.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104278.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104278.sdf

Formula	C₂₂H₁₈N
MW	296.39
InChIKey	CUIDVHMKFCRIHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	4.9879
PSA	3.88
MR	100.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.8449
PM7_Total_Energy_ev	-3123.62745
PM7_Electronic_Energy_ev	-23488.8107
PM7_Dipole_Debye	20.50589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.737
PM7_LUMO_Energy_ev	-5.238
PM7_COSMO_Area_square_ang	338.56
PM7_COSMO_Volue_cubic_ang	374.06
PM7_Electron_Affinity_ev	5.238
PM7_Ionization_Energy_ev	10.737
PM7_Energy_Gap_ev	5.499
PM7_Global_Hardness_ev	2.7495
PM7_Global_Softness_ev	0.36370249136206584
PM7_Chemical_Potential_ev	-7.9875
PM7_Electronigativity_ev	7.9875
PM7_Back_Donation_Energy_ev	-0.687375
PM7_Electrophilicity_ev	11.602137888707038
OPENEYE_Name	1-methyl-4-[(~{E})-2-(9-phenanthryl)vinyl]pyridin-1-ium
SMILES	c1ccc2c(c1)cc(c3c2cccc3)C=Cc4cc[n+](cc4)C
Canonical_SMILES	C[n+]1ccc(cc1)/C=C/c1cc2ccccc2c2c1cccc2
InChI	1/C22H18N/c1-23-14-12-17(13-15-23)10-11-19-16-18-6-2-3-7-20(18)22-9-5-4-8-21(19)22/h2-16H,1H3/q+1
InChI_3D	1S/C22H18N/c1-23-14-12-17(13-15-23)10-11-19-16-18-6-2-3-7-20(18)22-9-5-4-8-21(19)22/h2-16H,1H3/q+1/b11-10+
AuxInfo	1/0/N:22,1,2,4,3,5,6,8,7,20,21,9,10,12,13,11,18,14,19,15,17,16,23/E:(12,13)(14,15)/CRV:23+1/rA:41nCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;;d9;s10;d5s11;d6s14;d7s15;d8s16;s9d10;d11s17;s18;s19w20;;s12d13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s22;s22;s22;/rC:-.878,-5.5223,0;-.0076,-6.0262,0;3.4927,-4.0194,0;3.4912,-3.0069,0;-.8737,-4.5173,0;.8668,-5.5253,0;2.616,-4.524,0;2.6129,-2.4993,0;-.8675,.4975,0;.8675,.4975,0;-.0057,-3.0071,0;-.8675,1.5027,0;.8675,1.5027,0;-.007,-4.0185,0;.8633,-4.5225,0;1.7433,-4.0219,0;1.7418,-3.0095,0;;.866,-2.5,0;0,-1,0;.866,-1.5,0;0,3.0104,0;0,2.0104,0;-1.3117,-5.7711,0;-.0088,-6.5262,0;3.9257,-4.2693,0;3.9241,-2.7567,0;-1.306,-4.2662,0;1.2998,-5.7753,0;2.616,-5.024,0;2.6114,-1.9993,0;-1.3001,.2469,0;1.3001,.2469,0;-.4389,-2.7576,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	CHEMBL104278;CHEMBL166410_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104278.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104278.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104278.sdf