CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109263_s0_p7 (9944)

Formula C₂₃H₃₀N₃O₂

MW 380.51

InChIKey ZFSPQLXKVJSAMN-LIOQCZTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.619

PSA 46.01

MR 119.725

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.28268

PM7_Total_Energy_ev -4372.5136

PM7_Electronic_Energy_ev -37152.72005

PM7_Dipole_Debye 6.25127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.021

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 419.44

PM7_COSMO_Volue_cubic_ang 479.43

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 11.021

PM7_Energy_Gap_ev 7.185

PM7_Global_Hardness_ev 3.5925

PM7_Global_Softness_ev 0.2783576896311761

PM7_Chemical_Potential_ev -7.4285

PM7_Electronigativity_ev 7.4285

PM7_Back_Donation_Energy_ev -0.898125

PM7_Electrophilicity_ev 7.680252226861517

OPENEYE_Name ~{N}-[(1~{S})-5-methoxytetralin-1-yl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

SMILES c1ccc(cc1)N2CC[NH+](CC2)CC(=O)NC3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@@H]2NC(=O)C[NH+]1CCN(CC1)c1ccccc1

InChI 1/C23H29N3O2/c1-28-22-12-6-9-19-20(22)10-5-11-21(19)24-23(27)17-25-13-15-26(16-14-25)18-7-3-2-4-8-18/h2-4,6-9,12,21H,5,10-11,13-17H2,1H3,(H,24,27)/p+1/fC23H30N3O2/h24-25H/q+1

InChI_3D 1S/C23H29N3O2/c1-28-22-12-6-9-19-20(22)10-5-11-21(19)24-23(27)17-25-13-15-26(16-14-25)18-7-3-2-4-8-18/h2-4,6-9,12,21H,5,10-11,13-17H2,1H3,(H,24,27)/p+1/t21-/m0/s1

AuxInfo 1/1/N:22,1,2,3,15,4,6,7,5,14,16,8,19,20,17,18,23,11,9,10,21,12,13,26,25,24,27,28/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s16;;s13;s11s17s18;s19s20s23;s13s21;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s26;s25;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-3.9527,2.2996,0;-3.3063,3.0698,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-4.9441,2.4685,0;-3.6611,4.0107,0;-4.6523,4.1809,0;.8674,-1.4976,0;-5.2891,3.4077,0;-.9043,3.6158,0;-4.9985,5.1191,0;-4.3582,5.8936,0;-3.367,5.7233,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.0163,4.7787,0;-7.362,4.6387,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;-.5641,4.5562,0;-7.0143,3.7011,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-3.7804,1.8302,0;-2.8135,2.9858,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-5.2639,2.0841,0;-5.3223,5.5001,0;-5.4302,4.8668,0;-4.1898,6.3643,0;-4.7928,6.1408,0;-2.8751,5.813,0;-3.3696,6.2233,0;-.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;-2.5843,5.0305,0;-6.8932,4.8126,0;-7.8308,4.4649,0;-7.5359,5.1075,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;1.1895,1.895,0;

Duplicates CHEMBL109263_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p7.sdf

Formula	C₂₃H₃₀N₃O₂
MW	380.51
InChIKey	ZFSPQLXKVJSAMN-LIOQCZTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.619
PSA	46.01
MR	119.725
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.28268
PM7_Total_Energy_ev	-4372.5136
PM7_Electronic_Energy_ev	-37152.72005
PM7_Dipole_Debye	6.25127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.021
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	419.44
PM7_COSMO_Volue_cubic_ang	479.43
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	11.021
PM7_Energy_Gap_ev	7.185
PM7_Global_Hardness_ev	3.5925
PM7_Global_Softness_ev	0.2783576896311761
PM7_Chemical_Potential_ev	-7.4285
PM7_Electronigativity_ev	7.4285
PM7_Back_Donation_Energy_ev	-0.898125
PM7_Electrophilicity_ev	7.680252226861517
OPENEYE_Name	~{N}-[(1~{S})-5-methoxytetralin-1-yl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CC(=O)NC3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@@H]2NC(=O)C[NH+]1CCN(CC1)c1ccccc1
InChI	1/C23H29N3O2/c1-28-22-12-6-9-19-20(22)10-5-11-21(19)24-23(27)17-25-13-15-26(16-14-25)18-7-3-2-4-8-18/h2-4,6-9,12,21H,5,10-11,13-17H2,1H3,(H,24,27)/p+1/fC23H30N3O2/h24-25H/q+1
InChI_3D	1S/C23H29N3O2/c1-28-22-12-6-9-19-20(22)10-5-11-21(19)24-23(27)17-25-13-15-26(16-14-25)18-7-3-2-4-8-18/h2-4,6-9,12,21H,5,10-11,13-17H2,1H3,(H,24,27)/p+1/t21-/m0/s1
AuxInfo	1/1/N:22,1,2,3,15,4,6,7,5,14,16,8,19,20,17,18,23,11,9,10,21,12,13,26,25,24,27,28/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s16;;s13;s11s17s18;s19s20s23;s13s21;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s26;s25;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-3.9527,2.2996,0;-3.3063,3.0698,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-4.9441,2.4685,0;-3.6611,4.0107,0;-4.6523,4.1809,0;.8674,-1.4976,0;-5.2891,3.4077,0;-.9043,3.6158,0;-4.9985,5.1191,0;-4.3582,5.8936,0;-3.367,5.7233,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.0163,4.7787,0;-7.362,4.6387,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;-.5641,4.5562,0;-7.0143,3.7011,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-3.7804,1.8302,0;-2.8135,2.9858,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-5.2639,2.0841,0;-5.3223,5.5001,0;-5.4302,4.8668,0;-4.1898,6.3643,0;-4.7928,6.1408,0;-2.8751,5.813,0;-3.3696,6.2233,0;-.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;-2.5843,5.0305,0;-6.8932,4.8126,0;-7.8308,4.4649,0;-7.5359,5.1075,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0589,2.9701,0;1.1895,1.895,0;
Duplicates	CHEMBL109263_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p7.sdf