CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196270 (2539034)

Formula C₂₅H₂₄ClN₅O₂

MW 461.95

InChIKey QMCJRTUDIORPJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

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 3.17

logP 4.1069

PSA 63.49

MR 135.947

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.21399

PM7_Total_Energy_ev -5181.41393

PM7_Electronic_Energy_ev -46627.19758

PM7_Dipole_Debye 4.78198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 454.26

PM7_COSMO_Volue_cubic_ang 535.18

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.9541645390516917

OPENEYE_Name [5-chloro-1-[(3-methoxyphenyl)methyl]indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

SMILES c1cc(cc(c1)OC)Cn2c3ccc(cc3cc2C(=O)N4CCN(CC4)c5ncccn5)Cl

Canonical_SMILES COc1cccc(c1)Cn1c(cc2c1ccc(c2)Cl)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C25H24ClN5O2/c1-33-21-5-2-4-18(14-21)17-31-22-7-6-20(26)15-19(22)16-23(31)24(32)29-10-12-30(13-11-29)25-27-8-3-9-28-25/h2-9,14-16H,10-13,17H2,1H3

InChI_3D 1S/C25H24ClN5O2/c1-33-21-5-2-4-18(14-21)17-31-22-7-6-20(26)15-19(22)16-23(31)24(32)29-10-12-30(13-11-29)25-27-8-3-9-28-25/h2-9,14-16H,10-13,17H2,1H3

AuxInfo 1/0/N:24,1,6,2,4,5,3,10,11,22,23,20,21,9,7,8,25,13,12,16,15,14,17,19,18,33,26,27,30,29,28,31,32/E:(8,9)(10,11)(12,13)(27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s6;s7s8;s2d9;s3d12;d4s9;s5d7;d8;;s17;;;s20;s21;;s13;s10d18;d11s18;s14s17s25;s18s20s21;s19s22s23;d19;s15s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;/rC:4.6028,4.3781,0;4.2897,3.4284,0;.868,1.5138,0;3.9313,5.1261,0;0,1.0058,0;7.286,-4.7111,0;.868,-.4978,0;2.6938,-.3125,0;2.6403,3.967,0;7.791,-3.8421,0;6.286,-4.7055,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;2.9466,4.9243,0;;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;2.5889,6.619,0;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;2.2786,5.6684,0;-.8653,-.5013,0;5.0922,4.4806,0;4.6237,3.0563,0;.868,2.0138,0;4.0879,5.6009,0;-.4337,1.2545,0;7.5342,-5.1452,0;.8677,-.9978,0;2.8483,-.788,0;2.1514,3.8623,0;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;3.0642,6.4638,0;2.1136,6.7742,0;2.7441,7.0943,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5196270

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196270.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196270.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196270.sdf

Formula	C₂₅H₂₄ClN₅O₂
MW	461.95
InChIKey	QMCJRTUDIORPJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
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	3.17
logP	4.1069
PSA	63.49
MR	135.947
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.21399
PM7_Total_Energy_ev	-5181.41393
PM7_Electronic_Energy_ev	-46627.19758
PM7_Dipole_Debye	4.78198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	454.26
PM7_COSMO_Volue_cubic_ang	535.18
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.9541645390516917
OPENEYE_Name	[5-chloro-1-[(3-methoxyphenyl)methyl]indol-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1cc(cc(c1)OC)Cn2c3ccc(cc3cc2C(=O)N4CCN(CC4)c5ncccn5)Cl
Canonical_SMILES	COc1cccc(c1)Cn1c(cc2c1ccc(c2)Cl)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C25H24ClN5O2/c1-33-21-5-2-4-18(14-21)17-31-22-7-6-20(26)15-19(22)16-23(31)24(32)29-10-12-30(13-11-29)25-27-8-3-9-28-25/h2-9,14-16H,10-13,17H2,1H3
InChI_3D	1S/C25H24ClN5O2/c1-33-21-5-2-4-18(14-21)17-31-22-7-6-20(26)15-19(22)16-23(31)24(32)29-10-12-30(13-11-29)25-27-8-3-9-28-25/h2-9,14-16H,10-13,17H2,1H3
AuxInfo	1/0/N:24,1,6,2,4,5,3,10,11,22,23,20,21,9,7,8,25,13,12,16,15,14,17,19,18,33,26,27,30,29,28,31,32/E:(8,9)(10,11)(12,13)(27,28)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;d6;s6;s7s8;s2d9;s3d12;d4s9;s5d7;d8;;s17;;;s20;s21;;s13;s10d18;d11s18;s14s17s25;s18s20s21;s19s22s23;d19;s15s24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;/rC:4.6028,4.3781,0;4.2897,3.4284,0;.868,1.5138,0;3.9313,5.1261,0;0,1.0058,0;7.286,-4.7111,0;.868,-.4978,0;2.6938,-.3125,0;2.6403,3.967,0;7.791,-3.8421,0;6.286,-4.7055,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;2.9466,4.9243,0;;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;2.5889,6.619,0;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;2.2786,5.6684,0;-.8653,-.5013,0;5.0922,4.4806,0;4.6237,3.0563,0;.868,2.0138,0;4.0879,5.6009,0;-.4337,1.2545,0;7.5342,-5.1452,0;.8677,-.9978,0;2.8483,-.788,0;2.1514,3.8623,0;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;3.0642,6.4638,0;2.1136,6.7742,0;2.7441,7.0943,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5196270
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196270.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196270.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196270.sdf