CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112124_p7 (13261)

Formula C₂₀H₂₆N

MW 280.43

InChIKey NICAAVHYYGSEJF-WYEDCNIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

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 4.93

logP 4.6509

PSA 4.44

MR 95.2037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.84676

PM7_Total_Energy_ev -2987.51239

PM7_Electronic_Energy_ev -23382.49397

PM7_Dipole_Debye 5.75527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.048

PM7_LUMO_Energy_ev -3.589

PM7_COSMO_Area_square_ang 339.08

PM7_COSMO_Volue_cubic_ang 384.68

PM7_Electron_Affinity_ev 3.589

PM7_Ionization_Energy_ev 12.048

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -7.8185

PM7_Electronigativity_ev 7.8185

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 7.226497487882728

OPENEYE_Name 4-phenyl-1-(3-phenylpropyl)piperidin-1-ium

SMILES c1ccc(cc1)C2CC[NH+](CC2)CCCc3ccccc3

Canonical_SMILES c1ccc(cc1)CCC[N@@H+]1CC[C@H](CC1)c1ccccc1

InChI 1/C20H25N/c1-3-8-18(9-4-1)10-7-15-21-16-13-20(14-17-21)19-11-5-2-6-12-19/h1-6,8-9,11-12,20H,7,10,13-17H2/p+1/fC20H26N/h21H/q+1

InChI_3D 1S/C20H25N/c1-3-8-18(9-4-1)10-7-15-21-16-13-20(14-17-21)19-11-5-2-6-12-19/h1-6,8-9,11-12,20H,7,10,13-17H2/p+1

AuxInfo 1/1/N:2,1,5,6,3,4,19,9,10,18,7,8,13,14,20,15,16,12,11,17,21/E:(3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11s13s14;s12;s18;s19;s15s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;/rC:2.4144,-2.883,0;-4.3557,7.1806,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.3717,7.3591,0;-4.6986,6.2412,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.7241,6.5903,0;-4.0509,5.4725,0;1.1236,-1.3417,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.7354,-3.2663,0;-4.6778,7.563,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.2023,7.8295,0;-5.1909,6.1541,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.2321,6.6795,0;-4.2224,5.0028,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL112124_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p7.sdf

Formula	C₂₀H₂₆N
MW	280.43
InChIKey	NICAAVHYYGSEJF-WYEDCNIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
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	4.93
logP	4.6509
PSA	4.44
MR	95.2037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.84676
PM7_Total_Energy_ev	-2987.51239
PM7_Electronic_Energy_ev	-23382.49397
PM7_Dipole_Debye	5.75527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.048
PM7_LUMO_Energy_ev	-3.589
PM7_COSMO_Area_square_ang	339.08
PM7_COSMO_Volue_cubic_ang	384.68
PM7_Electron_Affinity_ev	3.589
PM7_Ionization_Energy_ev	12.048
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-7.8185
PM7_Electronigativity_ev	7.8185
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	7.226497487882728
OPENEYE_Name	4-phenyl-1-(3-phenylpropyl)piperidin-1-ium
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCCc3ccccc3
Canonical_SMILES	c1ccc(cc1)CCC[N@@H+]1CC[C@H](CC1)c1ccccc1
InChI	1/C20H25N/c1-3-8-18(9-4-1)10-7-15-21-16-13-20(14-17-21)19-11-5-2-6-12-19/h1-6,8-9,11-12,20H,7,10,13-17H2/p+1/fC20H26N/h21H/q+1
InChI_3D	1S/C20H25N/c1-3-8-18(9-4-1)10-7-15-21-16-13-20(14-17-21)19-11-5-2-6-12-19/h1-6,8-9,11-12,20H,7,10,13-17H2/p+1
AuxInfo	1/1/N:2,1,5,6,3,4,19,9,10,18,7,8,13,14,20,15,16,12,11,17,21/E:(3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11s13s14;s12;s18;s19;s15s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;/rC:2.4144,-2.883,0;-4.3557,7.1806,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.3717,7.3591,0;-4.6986,6.2412,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.7241,6.5903,0;-4.0509,5.4725,0;1.1236,-1.3417,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.7354,-3.2663,0;-4.6778,7.563,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.2023,7.8295,0;-5.1909,6.1541,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.2321,6.6795,0;-4.2224,5.0028,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL112124_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p7.sdf