CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15169_p0 (12280)

Formula C₂₉H₃₄Cl₂N₈O₄

MW 629.55

InChIKey MBWRLLRCTIYXDW-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.57

logP 5.7008

PSA 124.19

MR 177.915

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.18066

PM7_Total_Energy_ev -7223.3842

PM7_Electronic_Energy_ev -69979.21514

PM7_Dipole_Debye 3.80367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.931

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 613.72

PM7_COSMO_Volue_cubic_ang 714.34

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 7.931

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 2.6139007439855373

OPENEYE_Name ~{N}-[2-[[6-[(2,6-dichloro-3,5-dimethoxy-phenyl)carbamoyl-methyl-amino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

SMILES c1cc(c(cc1N2CCN(CC2)CC)NC(=O)C=C)Nc3cc(ncn3)N(C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl)C

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

InChI 1/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)/f/h34-36H

InChI_3D 1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)

AuxInfo 1/1/N:17,25,26,27,28,18,29,1,2,23,24,21,22,3,4,5,6,7,8,9,11,12,15,16,19,13,14,10,20,42,43,30,31,34,35,36,37,33,32,38,39,40,41/E:(4,5)(10,11)(12,13)(21,22)(26,27)(30,31)(42,43)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;;d4;s4;d10s11;s10d12;d5;s5;;d17;s18;;;;s21;s22;;;;;s25;d6s15;s6d16;s7s21s22;s23s24s29;s8s15;s9s19;s10s20;s16s20s26;d19;d20;s11s27;s12s28;s13;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s35;s36;/rC:-.0026,4.0052,0;.0002,3.0051,0;-1.7378,4.0052,0;5.847,-3.3829,0;;1.7348,1.0051,0;-.8672,4.5077,0;-.8704,2.5026,0;-1.7438,3.0001,0;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;-5.2079,3.0003,0;-4.3419,2.5002,0;-3.4758,3.0002,0;1.7334,-1.9976,0;.0025,6.004,0;-1.7323,6.0067,0;.004,7.0091,0;-1.7308,7.0118,0;-.8596,9.5179,0;.0014,-1.9976,0;4.1076,-5.3753,0;7.582,-2.3879,0;-.8611,8.5179,0;.8674,1.5126,0;1.7348,0,0;-.8657,5.5077,0;-.8627,7.5179,0;-.8675,1.5026,0;-2.6098,2.5001,0;2.5995,-1.4976,0;.8674,-1.4976,0;-3.4757,4.0002,0;1.7334,-2.9976,0;4.9751,-4.8779,0;6.7189,-1.8828,0;3.2453,-3.8765,0;4.9869,-.8675,0;.4304,4.2551,0;.4336,2.7557,0;-2.17,4.2565,0;6.2789,-3.6348,0;-.4327,-.2506,0;2.1685,1.2538,0;-5.6409,2.7503,0;-5.2078,3.5003,0;-4.3419,2.0002,0;.1719,5.5336,0;.4951,6.0897,0;-2.2247,6.0938,0;-1.9032,5.5368,0;.4961,6.9206,0;.1775,7.4781,0;-1.9029,7.4812,0;-2.2232,6.9247,0;-.3596,9.5172,0;-1.3596,9.5187,0;-.8589,10.0179,0;-.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;-1.3611,8.5187,0;-.3611,8.5172,0;-1.2998,1.2513,0;-2.6098,2.0001,0;2.5995,-.9976,0;

Duplicates DB15169_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p0.sdf

Formula	C₂₉H₃₄Cl₂N₈O₄
MW	629.55
InChIKey	MBWRLLRCTIYXDW-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.57
logP	5.7008
PSA	124.19
MR	177.915
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.18066
PM7_Total_Energy_ev	-7223.3842
PM7_Electronic_Energy_ev	-69979.21514
PM7_Dipole_Debye	3.80367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.931
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	613.72
PM7_COSMO_Volue_cubic_ang	714.34
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	7.931
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	2.6139007439855373
OPENEYE_Name	~{N}-[2-[[6-[(2,6-dichloro-3,5-dimethoxy-phenyl)carbamoyl-methyl-amino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILES	c1cc(c(cc1N2CCN(CC2)CC)NC(=O)C=C)Nc3cc(ncn3)N(C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl)C
Canonical_SMILES	CCN1CCN(CC1)c1ccc(c(c1)NC(=O)C=C)Nc1ncnc(c1)N(C(=O)Nc1c(Cl)c(OC)cc(c1Cl)OC)C
InChI	1/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)/f/h34-36H
InChI_3D	1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)
AuxInfo	1/1/N:17,25,26,27,28,18,29,1,2,23,24,21,22,3,4,5,6,7,8,9,11,12,15,16,19,13,14,10,20,42,43,30,31,34,35,36,37,33,32,38,39,40,41/E:(4,5)(10,11)(12,13)(21,22)(26,27)(30,31)(42,43)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s2;s3d8;;d4;s4;d10s11;s10d12;d5;s5;;d17;s18;;;;s21;s22;;;;;s25;d6s15;s6d16;s7s21s22;s23s24s29;s8s15;s9s19;s10s20;s16s20s26;d19;d20;s11s27;s12s28;s13;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s35;s36;/rC:-.0026,4.0052,0;.0002,3.0051,0;-1.7378,4.0052,0;5.847,-3.3829,0;;1.7348,1.0051,0;-.8672,4.5077,0;-.8704,2.5026,0;-1.7438,3.0001,0;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;-5.2079,3.0003,0;-4.3419,2.5002,0;-3.4758,3.0002,0;1.7334,-1.9976,0;.0025,6.004,0;-1.7323,6.0067,0;.004,7.0091,0;-1.7308,7.0118,0;-.8596,9.5179,0;.0014,-1.9976,0;4.1076,-5.3753,0;7.582,-2.3879,0;-.8611,8.5179,0;.8674,1.5126,0;1.7348,0,0;-.8657,5.5077,0;-.8627,7.5179,0;-.8675,1.5026,0;-2.6098,2.5001,0;2.5995,-1.4976,0;.8674,-1.4976,0;-3.4757,4.0002,0;1.7334,-2.9976,0;4.9751,-4.8779,0;6.7189,-1.8828,0;3.2453,-3.8765,0;4.9869,-.8675,0;.4304,4.2551,0;.4336,2.7557,0;-2.17,4.2565,0;6.2789,-3.6348,0;-.4327,-.2506,0;2.1685,1.2538,0;-5.6409,2.7503,0;-5.2078,3.5003,0;-4.3419,2.0002,0;.1719,5.5336,0;.4951,6.0897,0;-2.2247,6.0938,0;-1.9032,5.5368,0;.4961,6.9206,0;.1775,7.4781,0;-1.9029,7.4812,0;-2.2232,6.9247,0;-.3596,9.5172,0;-1.3596,9.5187,0;-.8589,10.0179,0;-.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;-1.3611,8.5187,0;-.3611,8.5172,0;-1.2998,1.2513,0;-2.6098,2.0001,0;2.5995,-.9976,0;
Duplicates	DB15169_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p0.sdf