CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108375_p7 (8949)

Formula C₂₃H₂₄NO₂

MW 346.45

InChIKey CRULMHGTCPWBCB-NLNHSGGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.1408

PSA 22.9

MR 109.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.12165

PM7_Total_Energy_ev -3917.08037

PM7_Electronic_Energy_ev -29323.29314

PM7_Dipole_Debye 8.98225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.766

PM7_LUMO_Energy_ev -3.662

PM7_COSMO_Area_square_ang 396.97

PM7_COSMO_Volue_cubic_ang 430.56

PM7_Electron_Affinity_ev 3.662

PM7_Ionization_Energy_ev 10.766

PM7_Energy_Gap_ev 7.104

PM7_Global_Hardness_ev 3.552

PM7_Global_Softness_ev 0.28153153153153154

PM7_Chemical_Potential_ev -7.214

PM7_Electronigativity_ev 7.214

PM7_Back_Donation_Energy_ev -0.888

PM7_Electrophilicity_ev 7.325703265765766

OPENEYE_Name (1~{R})-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc4c(c3)OCCO4

Canonical_SMILES c1ccc(cc1)C1=CC[N@@H+](CC1)CCC#Cc1ccc2c(c1)OCCO2

InChI 1/C23H23NO2/c1-2-7-20(8-3-1)21-11-14-24(15-12-21)13-5-4-6-19-9-10-22-23(18-19)26-17-16-25-22/h1-3,7-11,18H,5,12-17H2/p+1/fC23H24NO2/h24H/q+1

InChI_3D 1S/C23H23NO2/c1-2-7-20(8-3-1)21-11-14-24(15-12-21)13-5-4-6-19-9-10-22-23(18-19)26-17-16-25-22/h1-3,7-11,18H,5,12-17H2/p+1

AuxInfo 1/1/N:3,4,5,2,22,1,7,8,6,9,15,18,23,17,19,20,21,10,11,12,16,13,14,24,25,26/E:(2,3)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6d10;d7s8;s9;s10d13;;s12d15;s15;s16;s18;;s20;s2;s22;s17s19s23;s13s20;s14s21;s3;s4;s5;s6;s7;s8;s9;s10;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-3.0604,5.6431,0;-2.4161,4.8783,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-4.695,6.2327,0;-.8675,-1.5077,0;.8675,-1.5077,0;-5.3462,6.9989,0;-3.3657,7.3492,0;-3.7047,6.4079,0;0,-1,0;-4.9974,7.942,0;-4.0073,8.1184,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-5.3022,9.6527,0;-4.3121,9.8292,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-5.6471,8.7059,0;-3.667,9.0588,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-4.8644,5.7623,0;-1.3012,-1.259,0;1.3012,-1.259,0;-5.8386,6.9118,0;-2.8733,7.4362,0;-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;-5.7947,9.7393,0;-5.3028,10.1527,0;-4.4835,10.2989,0;-3.8791,10.0792,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL108375_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p7.sdf

Formula	C₂₃H₂₄NO₂
MW	346.45
InChIKey	CRULMHGTCPWBCB-NLNHSGGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.1408
PSA	22.9
MR	109.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.12165
PM7_Total_Energy_ev	-3917.08037
PM7_Electronic_Energy_ev	-29323.29314
PM7_Dipole_Debye	8.98225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.766
PM7_LUMO_Energy_ev	-3.662
PM7_COSMO_Area_square_ang	396.97
PM7_COSMO_Volue_cubic_ang	430.56
PM7_Electron_Affinity_ev	3.662
PM7_Ionization_Energy_ev	10.766
PM7_Energy_Gap_ev	7.104
PM7_Global_Hardness_ev	3.552
PM7_Global_Softness_ev	0.28153153153153154
PM7_Chemical_Potential_ev	-7.214
PM7_Electronigativity_ev	7.214
PM7_Back_Donation_Energy_ev	-0.888
PM7_Electrophilicity_ev	7.325703265765766
OPENEYE_Name	(1~{R})-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc4c(c3)OCCO4
Canonical_SMILES	c1ccc(cc1)C1=CC[N@@H+](CC1)CCC#Cc1ccc2c(c1)OCCO2
InChI	1/C23H23NO2/c1-2-7-20(8-3-1)21-11-14-24(15-12-21)13-5-4-6-19-9-10-22-23(18-19)26-17-16-25-22/h1-3,7-11,18H,5,12-17H2/p+1/fC23H24NO2/h24H/q+1
InChI_3D	1S/C23H23NO2/c1-2-7-20(8-3-1)21-11-14-24(15-12-21)13-5-4-6-19-9-10-22-23(18-19)26-17-16-25-22/h1-3,7-11,18H,5,12-17H2/p+1
AuxInfo	1/1/N:3,4,5,2,22,1,7,8,6,9,15,18,23,17,19,20,21,10,11,12,16,13,14,24,25,26/E:(2,3)(7,8)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6d10;d7s8;s9;s10d13;;s12d15;s15;s16;s18;;s20;s2;s22;s17s19s23;s13s20;s14s21;s3;s4;s5;s6;s7;s8;s9;s10;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-3.0604,5.6431,0;-2.4161,4.8783,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-4.695,6.2327,0;-.8675,-1.5077,0;.8675,-1.5077,0;-5.3462,6.9989,0;-3.3657,7.3492,0;-3.7047,6.4079,0;0,-1,0;-4.9974,7.942,0;-4.0073,8.1184,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-5.3022,9.6527,0;-4.3121,9.8292,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-5.6471,8.7059,0;-3.667,9.0588,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-4.8644,5.7623,0;-1.3012,-1.259,0;1.3012,-1.259,0;-5.8386,6.9118,0;-2.8733,7.4362,0;-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;-5.7947,9.7393,0;-5.3028,10.1527,0;-4.4835,10.2989,0;-3.8791,10.0792,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL108375_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p7.sdf