CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109263_s0_p0 (9943)

Formula C₂₃H₂₉N₃O₂

MW 379.5

InChIKey ZFSPQLXKVJSAMN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.4048

PSA 44.81

MR 118.763

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.24955

PM7_Total_Energy_ev -4365.04836

PM7_Electronic_Energy_ev -37653.17551

PM7_Dipole_Debye 5.21436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.092

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 411.72

PM7_COSMO_Volue_cubic_ang 479.32

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.092

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.087

PM7_Electronigativity_ev 4.087

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 2.0853394506866416

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

SMILES c1ccc(cc1)N2CCN(CC2)CC(=O)NC3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@@H]2NC(=O)CN1CCN(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)/f/h24H

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)/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:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.312,4.4699,0;-1.3214,4.6426,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.9614,5.2378,0;-.9866,5.5907,0;-1.635,6.3595,0;.8674,-1.4976,0;-2.6201,6.1784,0;.8674,3.5126,0;-1.2953,7.3001,0;-.3067,7.4799,0;.3417,6.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,5.7626,0;-4.2502,6.764,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,4.0126,0;-3.2661,6.9417,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-2.4826,3.9999,0;-.9986,4.2608,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-3.4536,5.1498,0;-1.2975,7.8001,0;-1.788,7.3852,0;.1254,7.7314,0;-.4798,7.9489,0;.7757,6.4628,0;.6619,7.0951,0;-.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;.494,5.6769,0;-4.339,7.2561,0;-4.1613,6.272,0;-4.7422,6.6752,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,3.7626,0;

Duplicates CHEMBL109263_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p0.sdf

Formula	C₂₃H₂₉N₃O₂
MW	379.5
InChIKey	ZFSPQLXKVJSAMN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.4048
PSA	44.81
MR	118.763
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.24955
PM7_Total_Energy_ev	-4365.04836
PM7_Electronic_Energy_ev	-37653.17551
PM7_Dipole_Debye	5.21436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.092
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	411.72
PM7_COSMO_Volue_cubic_ang	479.32
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.092
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.087
PM7_Electronigativity_ev	4.087
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	2.0853394506866416
OPENEYE_Name	~{N}-[(1~{S})-5-methoxytetralin-1-yl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILES	c1ccc(cc1)N2CCN(CC2)CC(=O)NC3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@@H]2NC(=O)CN1CCN(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)/f/h24H
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)/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:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.312,4.4699,0;-1.3214,4.6426,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.9614,5.2378,0;-.9866,5.5907,0;-1.635,6.3595,0;.8674,-1.4976,0;-2.6201,6.1784,0;.8674,3.5126,0;-1.2953,7.3001,0;-.3067,7.4799,0;.3417,6.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,5.7626,0;-4.2502,6.764,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,4.0126,0;-3.2661,6.9417,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-2.4826,3.9999,0;-.9986,4.2608,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-3.4536,5.1498,0;-1.2975,7.8001,0;-1.788,7.3852,0;.1254,7.7314,0;-.4798,7.9489,0;.7757,6.4628,0;.6619,7.0951,0;-.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;.494,5.6769,0;-4.339,7.2561,0;-4.1613,6.272,0;-4.7422,6.6752,0;1.3674,2.5126,0;.3674,2.5126,0;-.4316,3.7626,0;
Duplicates	CHEMBL109263_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109263_s0_p0.sdf