CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11886_p0 (9611)

Formula C₂₆H₃₁Cl₂N₇O₃

MW 560.48

InChIKey QADPYRIHXKWUSV-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.62

logP 5.5033

PSA 95.09

MR 159.269

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.98005

PM7_Total_Energy_ev -6333.29033

PM7_Electronic_Energy_ev -58934.42269

PM7_Dipole_Debye 2.95415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.693

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 546.59

PM7_COSMO_Volue_cubic_ang 637.46

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 7.693

PM7_Energy_Gap_ev 6.923

PM7_Global_Hardness_ev 3.4615

PM7_Global_Softness_ev 0.2888920988010978

PM7_Chemical_Potential_ev -4.2315

PM7_Electronigativity_ev 4.2315

PM7_Back_Donation_Energy_ev -0.865375

PM7_Electrophilicity_ev 2.5863920626895855

OPENEYE_Name 3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methyl-urea

SMILES c1cc(ccc1N2CCN(CC2)CC)Nc3cc(ncn3)N(C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl)C

Canonical_SMILES CCN1CCN(CC1)c1ccc(cc1)Nc1ncnc(c1)N(C(=O)Nc1c(Cl)c(OC)cc(c1Cl)OC)C

InChI 1/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)/f/h31-32H

InChI_3D 1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)

AuxInfo 1/1/N:22,23,24,25,26,3,4,1,2,20,21,18,19,5,6,7,9,8,11,12,15,16,13,14,10,17,37,38,27,28,31,32,33,30,29,34,35,36/E:(3,4)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)(27,28)(37,38)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;;d5;s5;d10s11;s10d12;d6;s6;;;;s18;s19;;;;;s22;d7s15;s7d16;s8s18s19;s20s21s26;s9s15;s10s17;s16s17s23;d17;s11s24;s12s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;s32;/rC:-.0072,4.018,0;-1.7422,4.013,0;-.0043,3.0128,0;-1.7393,3.0078,0;5.847,-3.3829,0;;1.7348,1.0051,0;-.8762,4.513,0;-.8704,2.5026,0;4.115,-2.3726,0;4.9781,-3.8779,0;5.85,-2.3777,0;4.112,-3.3778,0;4.984,-1.8675,0;0,1.0051,0;.8674,-.4976,0;1.7334,-1.9976,0;-1.7479,6.0081,0;-.0131,6.0131,0;-1.7508,7.0132,0;-.016,7.0182,0;-.8906,9.5232,0;.0014,-1.9976,0;4.1076,-5.3753,0;7.582,-2.3879,0;-.8878,8.5232,0;.8674,1.5126,0;1.7348,0,0;-.8791,5.513,0;-.8849,7.5232,0;-.8675,1.5026,0;2.5995,-1.4976,0;.8674,-1.4976,0;1.7334,-2.9976,0;4.9751,-4.8779,0;6.7189,-1.8828,0;3.2453,-3.8765,0;4.9869,-.8675,0;.4247,4.2699,0;-2.1756,4.2624,0;.4301,2.7653,0;-2.1723,2.7578,0;6.2789,-3.6348,0;-.4327,-.2506,0;2.1685,1.2538,0;-1.9167,5.5374,0;-2.2406,6.093,0;.4791,6.1009,0;.1584,5.5434,0;-2.2428,6.924,0;-1.925,7.4818,0;.1555,7.4879,0;.4765,6.9318,0;-1.3906,9.5217,0;-.3906,9.5246,0;-.8921,10.0232,0;-.2486,-1.5646,0;.2514,-2.4306,0;-.4316,-2.2476,0;3.8589,-4.9415,0;4.3563,-5.809,0;3.6739,-5.624,0;7.3295,-2.8195,0;7.8346,-1.9564,0;8.0135,-2.6405,0;-.3878,8.5246,0;-1.3878,8.5217,0;-1.2998,1.2513,0;2.5995,-.9976,0;

Duplicates DB11886_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11886_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11886_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11886_p0.sdf

Formula	C₂₆H₃₁Cl₂N₇O₃
MW	560.48
InChIKey	QADPYRIHXKWUSV-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.62
logP	5.5033
PSA	95.09
MR	159.269
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.98005
PM7_Total_Energy_ev	-6333.29033
PM7_Electronic_Energy_ev	-58934.42269
PM7_Dipole_Debye	2.95415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.693
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	546.59
PM7_COSMO_Volue_cubic_ang	637.46
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	7.693
PM7_Energy_Gap_ev	6.923
PM7_Global_Hardness_ev	3.4615
PM7_Global_Softness_ev	0.2888920988010978
PM7_Chemical_Potential_ev	-4.2315
PM7_Electronigativity_ev	4.2315
PM7_Back_Donation_Energy_ev	-0.865375
PM7_Electrophilicity_ev	2.5863920626895855
OPENEYE_Name	3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methyl-urea
SMILES	c1cc(ccc1N2CCN(CC2)CC)Nc3cc(ncn3)N(C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl)C
Canonical_SMILES	CCN1CCN(CC1)c1ccc(cc1)Nc1ncnc(c1)N(C(=O)Nc1c(Cl)c(OC)cc(c1Cl)OC)C
InChI	1/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)/f/h31-32H
InChI_3D	1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
AuxInfo	1/1/N:22,23,24,25,26,3,4,1,2,20,21,18,19,5,6,7,9,8,11,12,15,16,13,14,10,17,37,38,27,28,31,32,33,30,29,34,35,36/E:(3,4)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)(27,28)(37,38)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;;d5;s5;d10s11;s10d12;d6;s6;;;;s18;s19;;;;;s22;d7s15;s7d16;s8s18s19;s20s21s26;s9s15;s10s17;s16s17s23;d17;s11s24;s12s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;s32;/rC:-.0072,4.018,0;-1.7422,4.013,0;-.0043,3.0128,0;-1.7393,3.0078,0;5.847,-3.3829,0;;1.7348,1.0051,0;-.8762,4.513,0;-.8704,2.5026,0;4.115,-2.3726,0;4.9781,-3.8779,0;5.85,-2.3777,0;4.112,-3.3778,0;4.984,-1.8675,0;0,1.0051,0;.8674,-.4976,0;1.7334,-1.9976,0;-1.7479,6.0081,0;-.0131,6.0131,0;-1.7508,7.0132,0;-.016,7.0182,0;-.8906,9.5232,0;.0014,-1.9976,0;4.1076,-5.3753,0;7.582,-2.3879,0;-.8878,8.5232,0;.8674,1.5126,0;1.7348,0,0;-.8791,5.513,0;-.8849,7.5232,0;-.8675,1.5026,0;2.5995,-1.4976,0;.8674,-1.4976,0;1.7334,-2.9976,0;4.9751,-4.8779,0;6.7189,-1.8828,0;3.2453,-3.8765,0;4.9869,-.8675,0;.4247,4.2699,0;-2.1756,4.2624,0;.4301,2.7653,0;-2.1723,2.7578,0;6.2789,-3.6348,0;-.4327,-.2506,0;2.1685,1.2538,0;-1.9167,5.5374,0;-2.2406,6.093,0;.4791,6.1009,0;.1584,5.5434,0;-2.2428,6.924,0;-1.925,7.4818,0;.1555,7.4879,0;.4765,6.9318,0;-1.3906,9.5217,0;-.3906,9.5246,0;-.8921,10.0232,0;-.2486,-1.5646,0;.2514,-2.4306,0;-.4316,-2.2476,0;3.8589,-4.9415,0;4.3563,-5.809,0;3.6739,-5.624,0;7.3295,-2.8195,0;7.8346,-1.9564,0;8.0135,-2.6405,0;-.3878,8.5246,0;-1.3878,8.5217,0;-1.2998,1.2513,0;2.5995,-.9976,0;
Duplicates	DB11886_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11886_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11886_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11886_p0.sdf