CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108241_s0_p0 (8805)

Formula C₂₄H₃₃N₃O₂

MW 395.54

InChIKey FVDGLILSFMGSJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.8868

PSA 36.97

MR 125.055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.86878

PM7_Total_Energy_ev -4541.07239

PM7_Electronic_Energy_ev -39584.11547

PM7_Dipole_Debye 3.66253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev 0.283

PM7_COSMO_Area_square_ang 435.87

PM7_COSMO_Volue_cubic_ang 503.27

PM7_Electron_Affinity_ev -0.283

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -3.873

PM7_Electronigativity_ev 3.873

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 1.8046353464870066

OPENEYE_Name (1~{S})-5-methoxy-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tetralin-1-amine

SMILES c1ccc(c(c1)N2CCN(CC2)CCNC3c4cccc(c4CCC3)OC)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCN[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

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/t21-/m0/s1

AuxInfo 1/0/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)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.6281,6.7447,0;.9832,5.9732,0;1.7394,-1.9976,0;.0043,-3.0027,0;1.2877,7.6911,0;-.0053,6.1573,0;-.3469,7.1032,0;.8674,-1.4976,0;.3026,7.8658,0;-.0046,-1.9976,0;-1.3313,7.2793,0;-1.9813,6.513,0;-1.6397,5.5671,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6481,5.3876,0;.6104,9.5703,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.0356,8.8069,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.1204,6.6575,0;1.1525,5.5027,0;2.172,-1.747,0;-.4272,-3.2553,0;1.61,8.0733,0;-1.7632,7.5312,0;-1.1586,7.7486,0;-2.4152,6.2645,0;-2.301,6.8975,0;-1.6417,5.0671,0;-2.1324,5.4819,0;-.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;-.8202,4.9181,0;.2287,9.8932,0;.9921,9.2473,0;.9334,9.952,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.3674,2.5126,0;1.3674,2.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL108241_s0_p0;CHEMBL147371_p0;CHEMBL148234_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p0.sdf

Formula	C₂₄H₃₃N₃O₂
MW	395.54
InChIKey	FVDGLILSFMGSJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.8868
PSA	36.97
MR	125.055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.86878
PM7_Total_Energy_ev	-4541.07239
PM7_Electronic_Energy_ev	-39584.11547
PM7_Dipole_Debye	3.66253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	0.283
PM7_COSMO_Area_square_ang	435.87
PM7_COSMO_Volue_cubic_ang	503.27
PM7_Electron_Affinity_ev	-0.283
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-3.873
PM7_Electronigativity_ev	3.873
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	1.8046353464870066
OPENEYE_Name	(1~{S})-5-methoxy-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tetralin-1-amine
SMILES	c1ccc(c(c1)N2CCN(CC2)CCNC3c4cccc(c4CCC3)OC)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCN[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
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/t21-/m0/s1
AuxInfo	1/0/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)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.6281,6.7447,0;.9832,5.9732,0;1.7394,-1.9976,0;.0043,-3.0027,0;1.2877,7.6911,0;-.0053,6.1573,0;-.3469,7.1032,0;.8674,-1.4976,0;.3026,7.8658,0;-.0046,-1.9976,0;-1.3313,7.2793,0;-1.9813,6.513,0;-1.6397,5.5671,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6481,5.3876,0;.6104,9.5703,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.0356,8.8069,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.1204,6.6575,0;1.1525,5.5027,0;2.172,-1.747,0;-.4272,-3.2553,0;1.61,8.0733,0;-1.7632,7.5312,0;-1.1586,7.7486,0;-2.4152,6.2645,0;-2.301,6.8975,0;-1.6417,5.0671,0;-2.1324,5.4819,0;-.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;-.8202,4.9181,0;.2287,9.8932,0;.9921,9.2473,0;.9334,9.952,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.3674,2.5126,0;1.3674,2.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL108241_s0_p0;CHEMBL147371_p0;CHEMBL148234_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108241_s0_p0.sdf