CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101088_p0 (1157)

Formula C₂₂H₂₉N₃O

MW 351.49

InChIKey SOMANSAYQLKRSG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.3442

PSA 35.58

MR 115.365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.21613

PM7_Total_Energy_ev -3947.34445

PM7_Electronic_Energy_ev -32013.46063

PM7_Dipole_Debye 3.74714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 410.02

PM7_COSMO_Volue_cubic_ang 461.25

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 2.127265756893641

OPENEYE_Name 3-(4-benzylpiperazin-1-yl)-~{N}-(2-ethylphenyl)propanamide

SMILES c1ccc(cc1)CN2CCN(CC2)CCC(=O)Nc3ccccc3CC

Canonical_SMILES CCc1ccccc1NC(=O)CCN1CCN(CC1)Cc1ccccc1

InChI 1/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,21,22,16,17,14,15,20,10,11,12,13,25,24,23,26/E:(4,5)(8,9)(14,15)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;;s11s18;s10;s13;s21;s14s15s20;s16s17s22;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;1.7334,8.023,0;.8659,7.5255,0;-.0001,-3.0053,0;1.7349,-3.0053,0;2.6009,7.5255,0;.8659,6.5203,0;.8674,-2.4976,0;2.6009,6.5203,0;1.7334,6.0126,0;.8674,4.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.3359,5.5254,0;3.4684,6.0229,0;.8674,-1.4976,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,5.0126,0;.0014,5.0126,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;1.7334,8.523,0;.4333,7.7761,0;-.4338,-2.7566,0;2.1686,-2.7566,0;3.0336,7.7761,0;.4322,6.2716,0;-.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;4.0872,5.0917,0;4.5846,5.9592,0;4.7697,5.2767,0;3.2197,5.5891,0;3.7171,6.4566,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;2.1664,4.7626,0;

Duplicates CHEMBL101088_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p0.sdf

Formula	C₂₂H₂₉N₃O
MW	351.49
InChIKey	SOMANSAYQLKRSG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.3442
PSA	35.58
MR	115.365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.21613
PM7_Total_Energy_ev	-3947.34445
PM7_Electronic_Energy_ev	-32013.46063
PM7_Dipole_Debye	3.74714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	410.02
PM7_COSMO_Volue_cubic_ang	461.25
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	2.127265756893641
OPENEYE_Name	3-(4-benzylpiperazin-1-yl)-~{N}-(2-ethylphenyl)propanamide
SMILES	c1ccc(cc1)CN2CCN(CC2)CCC(=O)Nc3ccccc3CC
Canonical_SMILES	CCc1ccccc1NC(=O)CCN1CCN(CC1)Cc1ccccc1
InChI	1/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-22(26)12-13-24-14-16-25(17-15-24)18-19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3,(H,23,26)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,21,22,16,17,14,15,20,10,11,12,13,25,24,23,26/E:(4,5)(8,9)(14,15)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;;s11s18;s10;s13;s21;s14s15s20;s16s17s22;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;1.7334,8.023,0;.8659,7.5255,0;-.0001,-3.0053,0;1.7349,-3.0053,0;2.6009,7.5255,0;.8659,6.5203,0;.8674,-2.4976,0;2.6009,6.5203,0;1.7334,6.0126,0;.8674,4.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.3359,5.5254,0;3.4684,6.0229,0;.8674,-1.4976,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,5.0126,0;.0014,5.0126,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;1.7334,8.523,0;.4333,7.7761,0;-.4338,-2.7566,0;2.1686,-2.7566,0;3.0336,7.7761,0;.4322,6.2716,0;-.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;4.0872,5.0917,0;4.5846,5.9592,0;4.7697,5.2767,0;3.2197,5.5891,0;3.7171,6.4566,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;2.1664,4.7626,0;
Duplicates	CHEMBL101088_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101088_p0.sdf