CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105354_p0 (5552)

Formula C₂₃H₂₉N₃O

MW 363.5

InChIKey BKDQVRCFIJMWOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.0312

PSA 26.79

MR 121.246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.94266

PM7_Total_Energy_ev -4069.94551

PM7_Electronic_Energy_ev -35223.95207

PM7_Dipole_Debye 4.39904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 404.41

PM7_COSMO_Volue_cubic_ang 469.19

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.184

PM7_Electronigativity_ev 4.184

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.001126657521719

OPENEYE_Name 1-[(2~{S})-2-methylindolin-1-yl]-2-[4-(p-tolylmethyl)piperazin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)C)C

Canonical_SMILES Cc1ccc(cc1)CN1CCN(CC1)CC(=O)N1[C@@H](C)Cc2c1cccc2

InChI 1/C23H29N3O/c1-18-7-9-20(10-8-18)16-24-11-13-25(14-12-24)17-23(27)26-19(2)15-21-5-3-4-6-22(21)26/h3-10,19H,11-17H2,1-2H3

InChI_3D 1S/C23H29N3O/c1-18-7-9-20(10-8-18)16-24-11-13-25(14-12-24)17-23(27)26-19(2)15-21-5-3-4-6-22(21)26/h3-10,19H,11-17H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:20,21,1,2,3,8,4,5,6,7,15,16,17,18,14,22,23,10,19,11,9,12,13,25,26,24,27/E:(7,8)(9,10)(11,12)(13,14)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;;;s15;s16;s14;s10;s19;s11;s13;s12s13s19;s15s16s22;s17s18s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;-2.4441,7.9915,0;-1.1548,9.1524,0;-1.7715,7.2445,0;-.4822,8.4054,0;.868,1.5138,0;1.736,-.0012,0;-2.1323,8.9417,0;-.7871,7.4477,0;1.736,1.0058,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;-2.8015,9.6848,0;4.0289,1.1715,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-2.9333,7.8882,0;-1.001,9.6282,0;-1.9274,6.7694,0;.0066,8.5108,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;-2.4299,10.0194,0;-3.173,9.3502,0;-3.136,10.0564,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;

Duplicates CHEMBL105354_p0;CHEMBL320597_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p0.sdf

Formula	C₂₃H₂₉N₃O
MW	363.5
InChIKey	BKDQVRCFIJMWOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.0312
PSA	26.79
MR	121.246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.94266
PM7_Total_Energy_ev	-4069.94551
PM7_Electronic_Energy_ev	-35223.95207
PM7_Dipole_Debye	4.39904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	404.41
PM7_COSMO_Volue_cubic_ang	469.19
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.184
PM7_Electronigativity_ev	4.184
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.001126657521719
OPENEYE_Name	1-[(2~{S})-2-methylindolin-1-yl]-2-[4-(p-tolylmethyl)piperazin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)C)C
Canonical_SMILES	Cc1ccc(cc1)CN1CCN(CC1)CC(=O)N1[C@@H](C)Cc2c1cccc2
InChI	1/C23H29N3O/c1-18-7-9-20(10-8-18)16-24-11-13-25(14-12-24)17-23(27)26-19(2)15-21-5-3-4-6-22(21)26/h3-10,19H,11-17H2,1-2H3
InChI_3D	1S/C23H29N3O/c1-18-7-9-20(10-8-18)16-24-11-13-25(14-12-24)17-23(27)26-19(2)15-21-5-3-4-6-22(21)26/h3-10,19H,11-17H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:20,21,1,2,3,8,4,5,6,7,15,16,17,18,14,22,23,10,19,11,9,12,13,25,26,24,27/E:(7,8)(9,10)(11,12)(13,14)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s9;;;s15;s16;s14;s10;s19;s11;s13;s12s13s19;s15s16s22;s17s18s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;-2.4441,7.9915,0;-1.1548,9.1524,0;-1.7715,7.2445,0;-.4822,8.4054,0;.868,1.5138,0;1.736,-.0012,0;-2.1323,8.9417,0;-.7871,7.4477,0;1.736,1.0058,0;3.2346,2.9813,0;2.6938,-.3125,0;.2395,5.0112,0;1.5287,6.172,0;.9121,4.2643,0;2.2013,5.4251,0;3.2858,.5023,0;-2.8015,9.6848,0;4.0289,1.1715,0;-.118,6.7045,0;2.5654,3.7244,0;2.6938,1.3169,0;.5512,5.9614,0;1.8963,4.4675,0;4.2127,3.1892,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-2.9333,7.8882,0;-1.001,9.6282,0;-1.9274,6.7694,0;.0066,8.5108,0;.868,2.0138,0;3.1268,-.5625,0;2.4904,-.7693,0;-.2015,5.2467,0;-.0686,4.6175,0;1.9525,6.4374,0;1.3406,6.6353,0;.4876,4.0001,0;1.0976,3.8,0;2.6437,5.1921,0;2.5084,5.8197,0;3.6574,.1677,0;-2.4299,10.0194,0;-3.173,9.3502,0;-3.136,10.0564,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-.4895,6.3699,0;.2536,7.0391,0;2.937,4.059,0;2.1939,3.3898,0;
Duplicates	CHEMBL105354_p0;CHEMBL320597_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105354_p0.sdf