CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189476 (2531556)

Formula C₂₅H₂₅N₅O₂

MW 427.51

InChIKey PHPDPSMBGQZDTC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.4535

PSA 63.49

MR 130.938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.37368

PM7_Total_Energy_ev -4927.97203

PM7_Electronic_Energy_ev -42755.3753

PM7_Dipole_Debye 4.99398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 444.78

PM7_COSMO_Volue_cubic_ang 506.79

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 2.329541023166023

OPENEYE_Name [1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

SMILES c1ccc2c(c1)c(cn2Cc3ccc(cc3)OC)C(=O)N4CCN(CC4)c5ncccn5

Canonical_SMILES COc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C25H25N5O2/c1-32-20-9-7-19(8-10-20)17-30-18-22(21-5-2-3-6-23(21)30)24(31)28-13-15-29(16-14-28)25-26-11-4-12-27-25/h2-12,18H,13-17H2,1H3

InChI_3D 1S/C25H25N5O2/c1-32-20-9-7-19(8-10-20)17-30-18-22(21-5-2-3-6-23(21)30)24(31)28-13-15-29(16-14-28)25-26-11-4-12-27-25/h2-12,18H,13-17H2,1H3

AuxInfo 1/0/N:24,1,2,9,3,6,4,5,7,8,10,11,22,23,20,21,25,12,15,17,13,14,16,19,18,26,27,30,29,28,31,32/E:(7,8)(9,10)(11,12)(13,14)(15,16)(26,27)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;s9;;d3;d12s13;s4d5;d6s13;s7d8;;s14;;;s20;s21;;s15;s10d18;d11s18;s12s16s25;s18s20s21;s19s22s23;d19;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;0,1.0058,0;.868,-.4978,0;4.2906,3.4241,0;2.6405,3.9602,0;.868,1.5138,0;4.6012,4.3801,0;2.9511,4.9162,0;8.8882,-2.5058,0;8.2178,-3.2547,0;8.5739,-1.5565,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;3.933,5.131,0;6.9253,-2.0975,0;3.0028,-1.2636,0;5.2801,-2.6345,0;5.6408,-.9377,0;4.2969,-2.4255,0;4.6577,-.7286,0;5.2202,6.29,0;3.0028,2.268,0;7.233,-3.0542,0;7.5957,-1.3487,0;2.6938,1.3169,0;5.9472,-1.8896,0;3.9809,-1.4715,0;2.3336,-2.0067,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6246,3.0521,0;2.1516,3.8556,0;.868,2.0138,0;5.0906,4.4826,0;2.6154,5.2868,0;9.3777,-2.6077,0;8.375,-3.7293,0;8.9074,-1.184,0;3.7858,.5023,0;5.7046,-2.8987,0;5.0932,-3.0983,0;5.6588,-.438,0;6.1361,-.869,0;4.2804,-2.9252,0;3.8021,-2.497,0;4.2347,-.462,0;4.8459,-.2654,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;2.5273,2.4225,0;3.4783,2.1135,0;

Duplicates CHEMBL5189476

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189476.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189476.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189476.sdf

Formula	C₂₅H₂₅N₅O₂
MW	427.51
InChIKey	PHPDPSMBGQZDTC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.4535
PSA	63.49
MR	130.938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.37368
PM7_Total_Energy_ev	-4927.97203
PM7_Electronic_Energy_ev	-42755.3753
PM7_Dipole_Debye	4.99398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	444.78
PM7_COSMO_Volue_cubic_ang	506.79
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	2.329541023166023
OPENEYE_Name	[1-[(4-methoxyphenyl)methyl]indol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1ccc2c(c1)c(cn2Cc3ccc(cc3)OC)C(=O)N4CCN(CC4)c5ncccn5
Canonical_SMILES	COc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C25H25N5O2/c1-32-20-9-7-19(8-10-20)17-30-18-22(21-5-2-3-6-23(21)30)24(31)28-13-15-29(16-14-28)25-26-11-4-12-27-25/h2-12,18H,13-17H2,1H3
InChI_3D	1S/C25H25N5O2/c1-32-20-9-7-19(8-10-20)17-30-18-22(21-5-2-3-6-23(21)30)24(31)28-13-15-29(16-14-28)25-26-11-4-12-27-25/h2-12,18H,13-17H2,1H3
AuxInfo	1/0/N:24,1,2,9,3,6,4,5,7,8,10,11,22,23,20,21,25,12,15,17,13,14,16,19,18,26,27,30,29,28,31,32/E:(7,8)(9,10)(11,12)(13,14)(15,16)(26,27)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;s9;;d3;d12s13;s4d5;d6s13;s7d8;;s14;;;s20;s21;;s15;s10d18;d11s18;s12s16s25;s18s20s21;s19s22s23;d19;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;0,1.0058,0;.868,-.4978,0;4.2906,3.4241,0;2.6405,3.9602,0;.868,1.5138,0;4.6012,4.3801,0;2.9511,4.9162,0;8.8882,-2.5058,0;8.2178,-3.2547,0;8.5739,-1.5565,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;3.3118,3.219,0;1.736,1.0058,0;3.933,5.131,0;6.9253,-2.0975,0;3.0028,-1.2636,0;5.2801,-2.6345,0;5.6408,-.9377,0;4.2969,-2.4255,0;4.6577,-.7286,0;5.2202,6.29,0;3.0028,2.268,0;7.233,-3.0542,0;7.5957,-1.3487,0;2.6938,1.3169,0;5.9472,-1.8896,0;3.9809,-1.4715,0;2.3336,-2.0067,0;4.242,6.0821,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6246,3.0521,0;2.1516,3.8556,0;.868,2.0138,0;5.0906,4.4826,0;2.6154,5.2868,0;9.3777,-2.6077,0;8.375,-3.7293,0;8.9074,-1.184,0;3.7858,.5023,0;5.7046,-2.8987,0;5.0932,-3.0983,0;5.6588,-.438,0;6.1361,-.869,0;4.2804,-2.9252,0;3.8021,-2.497,0;4.2347,-.462,0;4.8459,-.2654,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;2.5273,2.4225,0;3.4783,2.1135,0;
Duplicates	CHEMBL5189476
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189476.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189476.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189476.sdf