CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110324_p7 (11159)

Formula C₂₁H₂₂N

MW 288.41

InChIKey LVLZJQZUFDAJLN-JSMHPEQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.3696

PSA 4.44

MR 98.4907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 253.60092

PM7_Total_Energy_ev -3054.15815

PM7_Electronic_Energy_ev -22129.87799

PM7_Dipole_Debye 3.67085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.756

PM7_LUMO_Energy_ev -3.71

PM7_COSMO_Area_square_ang 356.7

PM7_COSMO_Volue_cubic_ang 382.42

PM7_Electron_Affinity_ev 3.71

PM7_Ionization_Energy_ev 11.756

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -7.733

PM7_Electronigativity_ev 7.733

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 7.4321761123539645

OPENEYE_Name (1~{R})-4-phenyl-1-(4-phenylbut-3-ynyl)-1,2,3,6-tetrahydropyridin-1-ium

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccccc3

Canonical_SMILES c1ccc(cc1)C#CCC[N@@H+]1CCC(=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/p+1/fC21H22N/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-3.0604,5.6431,0;-2.4161,4.8783,0;-5,7.9454,0;0,-3.0104,0;-4.016,8.1238,0;-5.3429,7.006,0;-.8675,-2.5129,0;.8675,-2.5129,0;-3.3683,7.3551,0;-4.6952,6.2372,0;-.8675,-1.5077,0;.8675,-1.5077,0;-3.7047,6.4079,0;0,-1,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-5.3221,8.3278,0;0,-3.5104,0;-3.8466,8.5943,0;-5.8352,6.9189,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-2.8764,7.4443,0;-4.8667,5.7676,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL110324_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p7.sdf

Formula	C₂₁H₂₂N
MW	288.41
InChIKey	LVLZJQZUFDAJLN-JSMHPEQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.3696
PSA	4.44
MR	98.4907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	253.60092
PM7_Total_Energy_ev	-3054.15815
PM7_Electronic_Energy_ev	-22129.87799
PM7_Dipole_Debye	3.67085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.756
PM7_LUMO_Energy_ev	-3.71
PM7_COSMO_Area_square_ang	356.7
PM7_COSMO_Volue_cubic_ang	382.42
PM7_Electron_Affinity_ev	3.71
PM7_Ionization_Energy_ev	11.756
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-7.733
PM7_Electronigativity_ev	7.733
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	7.4321761123539645
OPENEYE_Name	(1~{R})-4-phenyl-1-(4-phenylbut-3-ynyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccccc3
Canonical_SMILES	c1ccc(cc1)C#CCC[N@@H+]1CCC(=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/p+1/fC21H22N/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-3.0604,5.6431,0;-2.4161,4.8783,0;-5,7.9454,0;0,-3.0104,0;-4.016,8.1238,0;-5.3429,7.006,0;-.8675,-2.5129,0;.8675,-2.5129,0;-3.3683,7.3551,0;-4.6952,6.2372,0;-.8675,-1.5077,0;.8675,-1.5077,0;-3.7047,6.4079,0;0,-1,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-5.3221,8.3278,0;0,-3.5104,0;-3.8466,8.5943,0;-5.8352,6.9189,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-2.8764,7.4443,0;-4.8667,5.7676,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL110324_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110324_p7.sdf