CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198582 (2541510)

Formula C₂₆H₂₇N₅O₃

MW 457.53

InChIKey HXMDYMRBIPYZDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.4621

PSA 72.72

MR 137.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.7133

PM7_Total_Energy_ev -5372.78339

PM7_Electronic_Energy_ev -50752.20131

PM7_Dipole_Debye 3.74259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 440.43

PM7_COSMO_Volue_cubic_ang 546.57

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.4391428390045706

OPENEYE_Name [5-methoxy-1-[(4-methoxyphenyl)methyl]indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

SMILES c1cc(ccc1Cn2c3ccc(cc3cc2C(=O)N4CCN(CC4)c5ncccn5)OC)OC

Canonical_SMILES COc1ccc2c(c1)cc(n2Cc1ccc(cc1)OC)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C26H27N5O3/c1-33-21-6-4-19(5-7-21)18-31-23-9-8-22(34-2)16-20(23)17-24(31)25(32)29-12-14-30(15-13-29)26-27-10-3-11-28-26/h3-11,16-17H,12-15,18H2,1-2H3

InChI_3D 1S/C26H27N5O3/c1-33-21-6-4-19(5-7-21)18-31-23-9-8-22(34-2)16-20(23)17-24(31)25(32)29-12-14-30(15-13-29)26-27-10-3-11-28-26/h3-11,16-17H,12-15,18H2,1-2H3

AuxInfo 1/0/N:24,25,7,1,2,4,5,6,3,10,11,22,23,20,21,8,9,26,13,12,15,16,14,17,19,18,27,28,31,30,29,32,33,34/E:(4,5)(6,7)(10,11)(12,13)(14,15)(27,28)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;s7;s8s9;s1d2;s3d12;s4d5;s6d8;d9;;s17;;;s20;s21;;;s13;s10d18;d11s18;s14s17s26;s18s20s21;s19s22s23;d19;s15s24;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;0,1.0058,0;7.286,-4.7111,0;.868,-.4978,0;2.6938,-.3125,0;7.791,-3.8421,0;6.286,-4.7055,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;3.933,5.131,0;;3.2858,.5023,0;6.2911,-2.9705,0;4.2858,.5024,0;6.2934,-1.2398,0;4.7911,-2.1073,0;5.7908,-.3694,0;4.2885,-1.2369,0;3.5729,6.8252,0;-.8639,-1.5013,0;3.0028,2.268,0;7.2961,-2.9675,0;5.7861,-3.8395,0;2.6938,1.3169,0;5.7911,-2.1045,0;4.7859,-.3636,0;4.7857,1.3684,0;4.242,6.0821,0;-.8653,-.5013,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;-.4337,1.2545,0;7.5342,-5.1452,0;.8677,-.9978,0;2.8483,-.788,0;8.291,-3.845,0;6.0348,-5.1378,0;6.6758,-1.5619,0;6.6767,-.9187,0;4.3214,-2.2788,0;4.8788,-2.5995,0;6.261,-.1993,0;5.7058,.1233,0;3.9042,-.917,0;3.9061,-1.559,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5198582

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198582.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198582.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198582.sdf

Formula	C₂₆H₂₇N₅O₃
MW	457.53
InChIKey	HXMDYMRBIPYZDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.4621
PSA	72.72
MR	137.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.7133
PM7_Total_Energy_ev	-5372.78339
PM7_Electronic_Energy_ev	-50752.20131
PM7_Dipole_Debye	3.74259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	440.43
PM7_COSMO_Volue_cubic_ang	546.57
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.4391428390045706
OPENEYE_Name	[5-methoxy-1-[(4-methoxyphenyl)methyl]indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1cc(ccc1Cn2c3ccc(cc3cc2C(=O)N4CCN(CC4)c5ncccn5)OC)OC
Canonical_SMILES	COc1ccc2c(c1)cc(n2Cc1ccc(cc1)OC)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C26H27N5O3/c1-33-21-6-4-19(5-7-21)18-31-23-9-8-22(34-2)16-20(23)17-24(31)25(32)29-12-14-30(15-13-29)26-27-10-3-11-28-26/h3-11,16-17H,12-15,18H2,1-2H3
InChI_3D	1S/C26H27N5O3/c1-33-21-6-4-19(5-7-21)18-31-23-9-8-22(34-2)16-20(23)17-24(31)25(32)29-12-14-30(15-13-29)26-27-10-3-11-28-26/h3-11,16-17H,12-15,18H2,1-2H3
AuxInfo	1/0/N:24,25,7,1,2,4,5,6,3,10,11,22,23,20,21,8,9,26,13,12,15,16,14,17,19,18,27,28,31,30,29,32,33,34/E:(4,5)(6,7)(10,11)(12,13)(14,15)(27,28)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;s7;s8s9;s1d2;s3d12;s4d5;s6d8;d9;;s17;;;s20;s21;;;s13;s10d18;d11s18;s14s17s26;s18s20s21;s19s22s23;d19;s15s24;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;/rC:2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;0,1.0058,0;7.286,-4.7111,0;.868,-.4978,0;2.6938,-.3125,0;7.791,-3.8421,0;6.286,-4.7055,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;3.933,5.131,0;;3.2858,.5023,0;6.2911,-2.9705,0;4.2858,.5024,0;6.2934,-1.2398,0;4.7911,-2.1073,0;5.7908,-.3694,0;4.2885,-1.2369,0;3.5729,6.8252,0;-.8639,-1.5013,0;3.0028,2.268,0;7.2961,-2.9675,0;5.7861,-3.8395,0;2.6938,1.3169,0;5.7911,-2.1045,0;4.7859,-.3636,0;4.7857,1.3684,0;4.242,6.0821,0;-.8653,-.5013,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;-.4337,1.2545,0;7.5342,-5.1452,0;.8677,-.9978,0;2.8483,-.788,0;8.291,-3.845,0;6.0348,-5.1378,0;6.6758,-1.5619,0;6.6767,-.9187,0;4.3214,-2.2788,0;4.8788,-2.5995,0;6.261,-.1993,0;5.7058,.1233,0;3.9042,-.917,0;3.9061,-1.559,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5198582
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198582.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198582.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198582.sdf