CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108241_s0_p7 (8806)

Formula C₂₄H₃₄N₃O₂

MW 396.55

InChIKey FVDGLILSFMGSJG-LYQBMIKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 2.4697

PSA 41.55

MR 126.312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.76253

PM7_Total_Energy_ev -4548.4636

PM7_Electronic_Energy_ev -40020.42519

PM7_Dipole_Debye 13.88051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.981

PM7_LUMO_Energy_ev -3.763

PM7_COSMO_Area_square_ang 438.51

PM7_COSMO_Volue_cubic_ang 506.64

PM7_Electron_Affinity_ev 3.763

PM7_Ionization_Energy_ev 9.981

PM7_Energy_Gap_ev 6.218

PM7_Global_Hardness_ev 3.109

PM7_Global_Softness_ev 0.32164683177870695

PM7_Chemical_Potential_ev -6.872

PM7_Electronigativity_ev 6.872

PM7_Back_Donation_Energy_ev -0.77725

PM7_Electrophilicity_ev 7.594786748150531

OPENEYE_Name 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl-[(1~{S})-5-methoxytetralin-1-yl]ammonium

SMILES c1ccc(c(c1)N2CCN(CC2)CC[NH2+]C3c4cccc(c4CCC3)OC)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CC[NH2+][C@H]1CCCc2c1cccc2OC

InChI 1/C24H33N3O2/c1-28-23-12-6-7-19-20(23)8-5-9-21(19)25-13-14-26-15-17-27(18-16-26)22-10-3-4-11-24(22)29-2/h3-4,6-7,10-12,21,25H,5,8-9,13-18H2,1-2H3/p+1/fC24H34N3O2/h25H/q+1

InChI_3D 1S/C24H33N3O2/c1-28-23-12-6-7-19-20(23)8-5-9-21(19)25-13-14-26-15-17-27(18-16-26)22-10-3-4-11-24(22)29-2/h3-4,6-7,10-12,21,25H,5,8-9,13-18H2,1-2H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:21,22,1,2,14,3,4,13,15,5,6,7,24,23,18,19,16,17,8,9,20,10,11,12,27,26,25,28,29/E:(15,16)(17,18)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d7s9;d6s10;s9;s13;s14;;;s16;s17;s8s15;;;;s23;s10s16s17;s18s19s23;s20s24;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s27;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;3.1808,4.9699,0;2.1902,5.1426,0;1.7394,-1.9976,0;.0043,-3.0027,0;3.8302,5.7378,0;1.8554,6.0907,0;2.5038,6.8595,0;.8674,-1.4976,0;3.4889,6.6784,0;-.0046,-1.9976,0;2.1641,7.8001,0;1.1755,7.9799,0;.5271,7.2111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,6.2626,0;5.119,7.264,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;4.1349,7.4417,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;3.3514,4.4999,0;1.8674,4.7608,0;2.172,-1.747,0;-.4272,-3.2553,0;4.3224,5.6498,0;2.1663,8.3001,0;2.6568,7.8852,0;.7433,8.2314,0;1.3485,8.4489,0;.0931,6.9628,0;.2069,7.5951,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3748,6.1769,0;5.0301,6.772,0;5.2078,7.7561,0;5.611,7.1752,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,4.5126,0;.3674,4.5126,0;

Duplicates CHEMBL108241_s0_p7;CHEMBL147371_p7;CHEMBL148234_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p7.sdf

Formula	C₂₄H₃₄N₃O₂
MW	396.55
InChIKey	FVDGLILSFMGSJG-LYQBMIKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	2.4697
PSA	41.55
MR	126.312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.76253
PM7_Total_Energy_ev	-4548.4636
PM7_Electronic_Energy_ev	-40020.42519
PM7_Dipole_Debye	13.88051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.981
PM7_LUMO_Energy_ev	-3.763
PM7_COSMO_Area_square_ang	438.51
PM7_COSMO_Volue_cubic_ang	506.64
PM7_Electron_Affinity_ev	3.763
PM7_Ionization_Energy_ev	9.981
PM7_Energy_Gap_ev	6.218
PM7_Global_Hardness_ev	3.109
PM7_Global_Softness_ev	0.32164683177870695
PM7_Chemical_Potential_ev	-6.872
PM7_Electronigativity_ev	6.872
PM7_Back_Donation_Energy_ev	-0.77725
PM7_Electrophilicity_ev	7.594786748150531
OPENEYE_Name	2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl-[(1~{S})-5-methoxytetralin-1-yl]ammonium
SMILES	c1ccc(c(c1)N2CCN(CC2)CC[NH2+]C3c4cccc(c4CCC3)OC)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CC[NH2+][C@H]1CCCc2c1cccc2OC
InChI	1/C24H33N3O2/c1-28-23-12-6-7-19-20(23)8-5-9-21(19)25-13-14-26-15-17-27(18-16-26)22-10-3-4-11-24(22)29-2/h3-4,6-7,10-12,21,25H,5,8-9,13-18H2,1-2H3/p+1/fC24H34N3O2/h25H/q+1
InChI_3D	1S/C24H33N3O2/c1-28-23-12-6-7-19-20(23)8-5-9-21(19)25-13-14-26-15-17-27(18-16-26)22-10-3-4-11-24(22)29-2/h3-4,6-7,10-12,21,25H,5,8-9,13-18H2,1-2H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:21,22,1,2,14,3,4,13,15,5,6,7,24,23,18,19,16,17,8,9,20,10,11,12,27,26,25,28,29/E:(15,16)(17,18)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d8;d5;d7s9;d6s10;s9;s13;s14;;;s16;s17;s8s15;;;;s23;s10s16s17;s18s19s23;s20s24;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s27;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;3.1808,4.9699,0;2.1902,5.1426,0;1.7394,-1.9976,0;.0043,-3.0027,0;3.8302,5.7378,0;1.8554,6.0907,0;2.5038,6.8595,0;.8674,-1.4976,0;3.4889,6.6784,0;-.0046,-1.9976,0;2.1641,7.8001,0;1.1755,7.9799,0;.5271,7.2111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,6.2626,0;5.119,7.264,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;4.1349,7.4417,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;3.3514,4.4999,0;1.8674,4.7608,0;2.172,-1.747,0;-.4272,-3.2553,0;4.3224,5.6498,0;2.1663,8.3001,0;2.6568,7.8852,0;.7433,8.2314,0;1.3485,8.4489,0;.0931,6.9628,0;.2069,7.5951,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3748,6.1769,0;5.0301,6.772,0;5.2078,7.7561,0;5.611,7.1752,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,4.5126,0;.3674,4.5126,0;
Duplicates	CHEMBL108241_s0_p7;CHEMBL147371_p7;CHEMBL148234_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p7.sdf