CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107921_s0_p7 (8478)

Formula C₂₄H₃₄N₃O

MW 380.55

InChIKey LARIVMVEHPBTKT-LUTYGYPCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.5036

PSA 32.32

MR 124.627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.28191

PM7_Total_Energy_ev -4253.47941

PM7_Electronic_Energy_ev -36580.65415

PM7_Dipole_Debye 8.86107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -3.625

PM7_COSMO_Area_square_ang 437.11

PM7_COSMO_Volue_cubic_ang 495.94

PM7_Electron_Affinity_ev 3.625

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 6.394

PM7_Global_Hardness_ev 3.197

PM7_Global_Softness_ev 0.3127932436659368

PM7_Chemical_Potential_ev -6.822

PM7_Electronigativity_ev 6.822

PM7_Back_Donation_Energy_ev -0.79925

PM7_Electrophilicity_ev 7.27864935877385

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

SMILES c1ccc(cc1)N2CCN(CC2)CC[NH2+]CC3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@H]2C[NH2+]CCN1CCN(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/p+1/fC24H34N3O/h25H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-1.446,5.9699,0;-.4554,6.1426,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.0954,6.7378,0;-.1206,7.0907,0;-.769,7.8595,0;.8674,-1.4976,0;-1.7541,7.6784,0;-.4293,8.8001,0;.5593,8.9799,0;1.2077,8.2111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,7.2626,0;-3.3842,8.264,0;.8674,5.5126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-2.4001,8.4417,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.6166,5.4999,0;-.1326,5.7608,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-2.5876,6.6498,0;-.4315,9.3001,0;-.922,8.8852,0;.9915,9.2314,0;.3863,9.4489,0;1.6417,7.9628,0;1.5279,8.5951,0;-.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;1.36,7.1769,0;-3.2953,7.772,0;-3.473,8.7561,0;-3.8762,8.1752,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;

Duplicates CHEMBL107921_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p7.sdf

Formula	C₂₄H₃₄N₃O
MW	380.55
InChIKey	LARIVMVEHPBTKT-LUTYGYPCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.5036
PSA	32.32
MR	124.627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.28191
PM7_Total_Energy_ev	-4253.47941
PM7_Electronic_Energy_ev	-36580.65415
PM7_Dipole_Debye	8.86107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-3.625
PM7_COSMO_Area_square_ang	437.11
PM7_COSMO_Volue_cubic_ang	495.94
PM7_Electron_Affinity_ev	3.625
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	6.394
PM7_Global_Hardness_ev	3.197
PM7_Global_Softness_ev	0.3127932436659368
PM7_Chemical_Potential_ev	-6.822
PM7_Electronigativity_ev	6.822
PM7_Back_Donation_Energy_ev	-0.79925
PM7_Electrophilicity_ev	7.27864935877385
OPENEYE_Name	[(1~{R})-5-methoxytetralin-1-yl]methyl-[2-(4-phenylpiperazin-1-yl)ethyl]ammonium
SMILES	c1ccc(cc1)N2CCN(CC2)CC[NH2+]CC3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@H]2C[NH2+]CCN1CCN(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/p+1/fC24H34N3O/h25H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-1.446,5.9699,0;-.4554,6.1426,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.0954,6.7378,0;-.1206,7.0907,0;-.769,7.8595,0;.8674,-1.4976,0;-1.7541,7.6784,0;-.4293,8.8001,0;.5593,8.9799,0;1.2077,8.2111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,7.2626,0;-3.3842,8.264,0;.8674,5.5126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-2.4001,8.4417,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.6166,5.4999,0;-.1326,5.7608,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-2.5876,6.6498,0;-.4315,9.3001,0;-.922,8.8852,0;.9915,9.2314,0;.3863,9.4489,0;1.6417,7.9628,0;1.5279,8.5951,0;-.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;1.36,7.1769,0;-3.2953,7.772,0;-3.473,8.7561,0;-3.8762,8.1752,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,4.5126,0;1.3674,4.5126,0;
Duplicates	CHEMBL107921_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107921_s0_p7.sdf