CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107921_s0_p0 (8477)

Formula C₂₄H₃₃N₃O

MW 379.54

InChIKey LARIVMVEHPBTKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.9207

PSA 27.74

MR 123.37

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.70383

PM7_Total_Energy_ev -4246.21471

PM7_Electronic_Energy_ev -36143.71905

PM7_Dipole_Debye 2.48999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.024

PM7_LUMO_Energy_ev 0.3

PM7_COSMO_Area_square_ang 435.29

PM7_COSMO_Volue_cubic_ang 490.33

PM7_Electron_Affinity_ev -0.3

PM7_Ionization_Energy_ev 8.024

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -3.862

PM7_Electronigativity_ev 3.862

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 1.7918121095627102

OPENEYE_Name ~{N}-[[(1~{R})-5-methoxytetralin-1-yl]methyl]-2-(4-phenylpiperazin-1-yl)ethanamine

SMILES c1ccc(cc1)N2CCN(CC2)CCNCC3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@H]2CNCCN1CCN(CC1)c1ccccc1

InChI 1/C24H33N3O/c1-28-24-12-6-10-22-20(7-5-11-23(22)24)19-25-13-14-26-15-17-27(18-16-26)21-8-3-2-4-9-21/h2-4,6,8-10,12,20,25H,5,7,11,13-19H2,1H3

InChI_3D 1S/C24H33N3O/c1-28-24-12-6-10-22-20(7-5-11-23(22)24)19-25-13-14-26-15-17-27(18-16-26)21-8-3-2-4-9-21/h2-4,6,8-10,12,20,25H,5,7,11,13-19H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:21,1,2,3,14,4,15,6,7,5,13,8,24,23,18,19,16,17,22,20,11,9,10,12,27,26,25,28/E:(3,4)(8,9)(15,16)(17,18)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s10;s13;s14;;;s16;s17;s9s15;;s20;;s23;s11s16s17;s18s19s23;s22s24;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;1.4116,6.8697,0;.7667,6.0982,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.0712,7.8161,0;-.2218,6.2823,0;-.5634,7.2282,0;.8674,-1.4976,0;.086,7.9908,0;-1.5478,7.4043,0;-2.1978,6.638,0;-1.8562,5.6921,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8647,5.5126,0;.3939,9.6953,0;.0014,5.0126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.2521,8.9319,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;1.9039,6.7825,0;.936,5.6277,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.3935,8.1983,0;-1.9797,7.6562,0;-1.3752,7.8736,0;-2.6317,6.3895,0;-2.5175,7.0225,0;-1.8582,5.1921,0;-2.3489,5.6069,0;-.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;-1.0367,5.0431,0;.0122,10.0182,0;.7756,9.3723,0;.7168,10.077,0;-.2486,4.5796,0;.2514,5.4456,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL107921_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p0.sdf

Formula	C₂₄H₃₃N₃O
MW	379.54
InChIKey	LARIVMVEHPBTKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.9207
PSA	27.74
MR	123.37
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.70383
PM7_Total_Energy_ev	-4246.21471
PM7_Electronic_Energy_ev	-36143.71905
PM7_Dipole_Debye	2.48999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.024
PM7_LUMO_Energy_ev	0.3
PM7_COSMO_Area_square_ang	435.29
PM7_COSMO_Volue_cubic_ang	490.33
PM7_Electron_Affinity_ev	-0.3
PM7_Ionization_Energy_ev	8.024
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-3.862
PM7_Electronigativity_ev	3.862
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	1.7918121095627102
OPENEYE_Name	~{N}-[[(1~{R})-5-methoxytetralin-1-yl]methyl]-2-(4-phenylpiperazin-1-yl)ethanamine
SMILES	c1ccc(cc1)N2CCN(CC2)CCNCC3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@H]2CNCCN1CCN(CC1)c1ccccc1
InChI	1/C24H33N3O/c1-28-24-12-6-10-22-20(7-5-11-23(22)24)19-25-13-14-26-15-17-27(18-16-26)21-8-3-2-4-9-21/h2-4,6,8-10,12,20,25H,5,7,11,13-19H2,1H3
InChI_3D	1S/C24H33N3O/c1-28-24-12-6-10-22-20(7-5-11-23(22)24)19-25-13-14-26-15-17-27(18-16-26)21-8-3-2-4-9-21/h2-4,6,8-10,12,20,25H,5,7,11,13-19H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:21,1,2,3,14,4,15,6,7,5,13,8,24,23,18,19,16,17,22,20,11,9,10,12,27,26,25,28/E:(3,4)(8,9)(15,16)(17,18)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s10;s13;s14;;;s16;s17;s9s15;;s20;;s23;s11s16s17;s18s19s23;s22s24;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;1.4116,6.8697,0;.7667,6.0982,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.0712,7.8161,0;-.2218,6.2823,0;-.5634,7.2282,0;.8674,-1.4976,0;.086,7.9908,0;-1.5478,7.4043,0;-2.1978,6.638,0;-1.8562,5.6921,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8647,5.5126,0;.3939,9.6953,0;.0014,5.0126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.2521,8.9319,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;1.9039,6.7825,0;.936,5.6277,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.3935,8.1983,0;-1.9797,7.6562,0;-1.3752,7.8736,0;-2.6317,6.3895,0;-2.5175,7.0225,0;-1.8582,5.1921,0;-2.3489,5.6069,0;-.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;-1.0367,5.0431,0;.0122,10.0182,0;.7756,9.3723,0;.7168,10.077,0;-.2486,4.5796,0;.2514,5.4456,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL107921_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p0.sdf