CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110324_p0 (11158)

Formula C₂₁H₂₁N

MW 287.4

InChIKey LVLZJQZUFDAJLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.1554

PSA 3.24

MR 97.528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.26056

PM7_Total_Energy_ev -3046.79368

PM7_Electronic_Energy_ev -21750.75699

PM7_Dipole_Debye 1.55413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 353.8

PM7_COSMO_Volue_cubic_ang 377.71

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 2.3111420625724217

OPENEYE_Name (1~{R})-4-phenyl-1-(4-phenylbut-3-ynyl)-3,6-dihydro-2~{H}-pyridine

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3ccccc3

Canonical_SMILES c1ccc(cc1)C#CCCN1CCC(=CC1)c1ccccc1

InChI 1/C21H21N/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20/h1-6,9-10,12-14H,8,15-18H2

InChI_3D 1S/C21H21N/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20/h1-6,9-10,12-14H,8,15-18H2

AuxInfo 1/0/N:3,4,5,6,7,8,2,20,9,10,1,11,12,15,18,21,17,19,13,14,16,22/E:(3,4)(5,6)(9,10)(12,13)/rA:43cCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;d11s12;;s14d15;s15;s16;s18;s2;s20;s17s19s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:0,6.0104,0;0,5.0104,0;0,9.0208,0;0,-3.0104,0;.8675,8.5233,0;-.8675,8.5233,0;-.8675,-2.5129,0;.8675,-2.5129,0;.8675,7.5181,0;-.8675,7.5181,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,7.0104,0;0,-1,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;0,9.5208,0;0,-3.5104,0;1.3001,8.7739,0;-1.3002,8.7739,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;1.3012,7.2694,0;-1.3013,7.2694,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL110324_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p0.sdf

Formula	C₂₁H₂₁N
MW	287.4
InChIKey	LVLZJQZUFDAJLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.1554
PSA	3.24
MR	97.528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.26056
PM7_Total_Energy_ev	-3046.79368
PM7_Electronic_Energy_ev	-21750.75699
PM7_Dipole_Debye	1.55413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	353.8
PM7_COSMO_Volue_cubic_ang	377.71
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	2.3111420625724217
OPENEYE_Name	(1~{R})-4-phenyl-1-(4-phenylbut-3-ynyl)-3,6-dihydro-2~{H}-pyridine
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3ccccc3
Canonical_SMILES	c1ccc(cc1)C#CCCN1CCC(=CC1)c1ccccc1
InChI	1/C21H21N/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20/h1-6,9-10,12-14H,8,15-18H2
InChI_3D	1S/C21H21N/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20/h1-6,9-10,12-14H,8,15-18H2
AuxInfo	1/0/N:3,4,5,6,7,8,2,20,9,10,1,11,12,15,18,21,17,19,13,14,16,22/E:(3,4)(5,6)(9,10)(12,13)/rA:43cCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;s1d9s10;d11s12;;s14d15;s15;s16;s18;s2;s20;s17s19s21;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:0,6.0104,0;0,5.0104,0;0,9.0208,0;0,-3.0104,0;.8675,8.5233,0;-.8675,8.5233,0;-.8675,-2.5129,0;.8675,-2.5129,0;.8675,7.5181,0;-.8675,7.5181,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,7.0104,0;0,-1,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;0,9.5208,0;0,-3.5104,0;1.3001,8.7739,0;-1.3002,8.7739,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;1.3012,7.2694,0;-1.3013,7.2694,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL110324_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p0.sdf