CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101156_s0_p0 (1237)

Formula C₂₄H₂₆Cl₂N₆O₂

MW 501.41

InChIKey HUUHWIKDYLSDJJ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.04

logP 4.95308

PSA 97.54

MR 135.182

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.08753

PM7_Total_Energy_ev -5538.42234

PM7_Electronic_Energy_ev -49316.52876

PM7_Dipole_Debye 3.70449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.105

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 490.77

PM7_COSMO_Volue_cubic_ang 593.76

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.105

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 3.025072672758424

OPENEYE_Name 3-(2,5-dichloro-~{N}-[2-[4-[(2~{R})-3-(dimethylamino)-2-hydroxy-propoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile

SMILES C(#N)CCN(c1cc(ccc1Cl)Cl)c2ccnc(n2)Nc3ccc(cc3)OCC(CN(C)C)O

Canonical_SMILES N#CCCN(c1cc(Cl)ccc1Cl)c1ccnc(n1)Nc1ccc(cc1)OC[C@@H](CN(C)C)O

InChI 1/C24H26Cl2N6O2/c1-31(2)15-19(33)16-34-20-7-5-18(6-8-20)29-24-28-12-10-23(30-24)32(13-3-11-27)22-14-17(25)4-9-21(22)26/h4-10,12,14,19,33H,3,13,15-16H2,1-2H3,(H,28,29,30)/f/h29H

InChI_3D 1S/C24H26Cl2N6O2/c1-31(2)15-19(33)16-34-20-7-5-18(6-8-20)29-24-28-12-10-23(30-24)32(13-3-11-27)22-14-17(25)4-9-21(22)26/h4-10,12,14,19,33H,3,13,15-16H2,1-2H3,(H,28,29,30)/t19-/m1/s1

AuxInfo 1/1/N:18,19,20,6,2,3,4,5,7,8,1,10,21,9,22,23,14,11,24,13,15,12,16,17,33,34,25,26,28,27,30,29,31,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;d8;s2d3;s9;s4d5;s6d9;s7d12;s8;;;;s1;s20;;;s22s23;t1;s10d17;d16s17;s11s17;s12s16s21;s18s19s22;s24;s13s23;s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s31;/rC:3.4655,-2.9976,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-2.3891,-3.3674,0;-1.5201,-3.8726,0;;-1.5172,-1.8674,0;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-2.3833,-2.3674,0;-.6452,-3.3777,0;.8674,-.4976,0;1.7348,1.0051,0;5.1905,-5.0101,0;6.9226,-5.0151,0;2.5994,-2.4976,0;1.7334,-1.9976,0;6.0609,-3.5126,0;6.0667,-1.5126,0;6.0638,-2.5126,0;4.3315,-3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.058,-4.5126,0;7.0638,-2.5155,0;6.0696,-.5126,0;-3.2478,-1.8649,0;.2194,-3.8803,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-2.8232,-3.6155,0;-1.523,-4.3726,0;-.4327,-.2506,0;-1.5164,-1.3674,0;-.4337,1.2538,0;4.9418,-4.5764,0;5.4393,-5.4438,0;4.7568,-5.2589,0;6.6713,-5.4474,0;7.1738,-4.5828,0;7.3549,-5.2664,0;2.3494,-2.9306,0;2.8494,-2.0646,0;1.4834,-2.4306,0;1.9834,-1.5646,0;5.5609,-3.5112,0;6.5609,-3.5141,0;6.5667,-1.5141,0;5.5667,-1.5112,0;5.5638,-2.5112,0;2.6037,2.0026,0;7.3125,-2.9492,0;

Duplicates CHEMBL101156_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p0.sdf

Formula	C₂₄H₂₆Cl₂N₆O₂
MW	501.41
InChIKey	HUUHWIKDYLSDJJ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.04
logP	4.95308
PSA	97.54
MR	135.182
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.08753
PM7_Total_Energy_ev	-5538.42234
PM7_Electronic_Energy_ev	-49316.52876
PM7_Dipole_Debye	3.70449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.105
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	490.77
PM7_COSMO_Volue_cubic_ang	593.76
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.105
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	3.025072672758424
OPENEYE_Name	3-(2,5-dichloro-~{N}-[2-[4-[(2~{R})-3-(dimethylamino)-2-hydroxy-propoxy]anilino]pyrimidin-4-yl]anilino)propanenitrile
SMILES	C(#N)CCN(c1cc(ccc1Cl)Cl)c2ccnc(n2)Nc3ccc(cc3)OCC(CN(C)C)O
Canonical_SMILES	N#CCCN(c1cc(Cl)ccc1Cl)c1ccnc(n1)Nc1ccc(cc1)OC[C@@H](CN(C)C)O
InChI	1/C24H26Cl2N6O2/c1-31(2)15-19(33)16-34-20-7-5-18(6-8-20)29-24-28-12-10-23(30-24)32(13-3-11-27)22-14-17(25)4-9-21(22)26/h4-10,12,14,19,33H,3,13,15-16H2,1-2H3,(H,28,29,30)/f/h29H
InChI_3D	1S/C24H26Cl2N6O2/c1-31(2)15-19(33)16-34-20-7-5-18(6-8-20)29-24-28-12-10-23(30-24)32(13-3-11-27)22-14-17(25)4-9-21(22)26/h4-10,12,14,19,33H,3,13,15-16H2,1-2H3,(H,28,29,30)/t19-/m1/s1
AuxInfo	1/1/N:18,19,20,6,2,3,4,5,7,8,1,10,21,9,22,23,14,11,24,13,15,12,16,17,33,34,25,26,28,27,30,29,31,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;d8;s2d3;s9;s4d5;s6d9;s7d12;s8;;;;s1;s20;;;s22s23;t1;s10d17;d16s17;s11s17;s12s16s21;s18s19s22;s24;s13s23;s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s31;/rC:3.4655,-2.9976,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;-2.3891,-3.3674,0;-1.5201,-3.8726,0;;-1.5172,-1.8674,0;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;5.205,-.0101,0;-2.3833,-2.3674,0;-.6452,-3.3777,0;.8674,-.4976,0;1.7348,1.0051,0;5.1905,-5.0101,0;6.9226,-5.0151,0;2.5994,-2.4976,0;1.7334,-1.9976,0;6.0609,-3.5126,0;6.0667,-1.5126,0;6.0638,-2.5126,0;4.3315,-3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.058,-4.5126,0;7.0638,-2.5155,0;6.0696,-.5126,0;-3.2478,-1.8649,0;.2194,-3.8803,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-2.8232,-3.6155,0;-1.523,-4.3726,0;-.4327,-.2506,0;-1.5164,-1.3674,0;-.4337,1.2538,0;4.9418,-4.5764,0;5.4393,-5.4438,0;4.7568,-5.2589,0;6.6713,-5.4474,0;7.1738,-4.5828,0;7.3549,-5.2664,0;2.3494,-2.9306,0;2.8494,-2.0646,0;1.4834,-2.4306,0;1.9834,-1.5646,0;5.5609,-3.5112,0;6.5609,-3.5141,0;6.5667,-1.5141,0;5.5667,-1.5112,0;5.5638,-2.5112,0;2.6037,2.0026,0;7.3125,-2.9492,0;
Duplicates	CHEMBL101156_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101156_s0_p0.sdf