CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15169_p7 (12281)

Formula C₂₉H₃₅Cl₂N₈O₄

MW 630.55

InChIKey MBWRLLRCTIYXDW-VGPVEFLGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.57

logP 5.915

PSA 125.39

MR 178.878

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.41726

PM7_Total_Energy_ev -7230.78249

PM7_Electronic_Energy_ev -70437.34054

PM7_Dipole_Debye 42.19351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev -3.799

PM7_COSMO_Area_square_ang 616.23

PM7_COSMO_Volue_cubic_ang 718.11

PM7_Electron_Affinity_ev 3.799

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 6.175

PM7_Global_Hardness_ev 3.0875

PM7_Global_Softness_ev 0.32388663967611336

PM7_Chemical_Potential_ev -6.8865

PM7_Electronigativity_ev 6.8865

PM7_Back_Donation_Energy_ev -0.771875

PM7_Electrophilicity_ev 7.679980931174089

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

SMILES c1cc(c(cc1N2CC[NH+](CC2)CC)NC(=O)C=C)Nc3cc(ncn3)N(C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl)C

Canonical_SMILES CC[NH+]1CCN(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)/p+1/fC29H35Cl2N8O4/h34-36,38H/q+1

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)/p+1

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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-3.2392,-.8845,0;-2.3746,-.382,0;-4.1154,.6131,0;5.847,-3.3829,0;;1.7348,1.0051,0;-4.1096,-.3921,0;-2.3805,.6232,0;-3.2509,1.1258,0;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;-5.0005,4.1157,0;-4.1315,3.6207,0;-4.1257,2.6208,0;1.7334,-1.9976,0;-5.8402,-.4023,0;-4.9619,-1.8983,0;-6.707,-.9112,0;-5.8286,-2.4072,0;-9.4162,-1.4532,0;.0014,-1.9976,0;4.1076,-5.3753,0;7.582,-2.3879,0;-8.4305,-1.6215,0;.8674,1.5126,0;1.7348,0,0;-4.9719,-.8984,0;-6.7054,-1.9162,0;-.8675,1.5026,0;-3.2568,2.1258,0;2.5995,-1.4976,0;.8674,-1.4976,0;-4.9888,2.1157,0;1.7334,-2.9976,0;4.9751,-4.8779,0;6.7189,-1.8828,0;3.2453,-3.8765,0;4.9869,-.8675,0;-3.2363,-1.3845,0;-1.9405,-.6301,0;-4.5506,.8593,0;6.2789,-3.6348,0;-.4327,-.2506,0;2.1685,1.2538,0;-5.432,3.8632,0;-5.0034,4.6157,0;-3.7,3.8733,0;-5.5209,-.0176,0;-6.164,-.0214,0;-4.787,-2.3668,0;-4.4703,-1.807,0;-6.8805,-.4423,0;-7.1991,-.9997,0;-6.1457,-2.7938,0;-5.5037,-2.7873,0;-9.332,-.9603,0;-9.5004,-1.946,0;-9.9091,-1.369,0;-.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;-8.5146,-2.1144,0;-8.3463,-1.1287,0;-.8689,2.0026,0;-2.8252,2.3784,0;2.5995,-.9976,0;-6.8721,-2.3876,0;

Duplicates DB15169_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p7.sdf

Formula	C₂₉H₃₅Cl₂N₈O₄
MW	630.55
InChIKey	MBWRLLRCTIYXDW-VGPVEFLGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.57
logP	5.915
PSA	125.39
MR	178.878
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.41726
PM7_Total_Energy_ev	-7230.78249
PM7_Electronic_Energy_ev	-70437.34054
PM7_Dipole_Debye	42.19351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	-3.799
PM7_COSMO_Area_square_ang	616.23
PM7_COSMO_Volue_cubic_ang	718.11
PM7_Electron_Affinity_ev	3.799
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	6.175
PM7_Global_Hardness_ev	3.0875
PM7_Global_Softness_ev	0.32388663967611336
PM7_Chemical_Potential_ev	-6.8865
PM7_Electronigativity_ev	6.8865
PM7_Back_Donation_Energy_ev	-0.771875
PM7_Electrophilicity_ev	7.679980931174089
OPENEYE_Name	~{N}-[2-[[6-[(2,6-dichloro-3,5-dimethoxy-phenyl)carbamoyl-methyl-amino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-4-ium-1-yl)phenyl]prop-2-enamide
SMILES	c1cc(c(cc1N2CC[NH+](CC2)CC)NC(=O)C=C)Nc3cc(ncn3)N(C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl)C
Canonical_SMILES	CC[NH+]1CCN(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)/p+1/fC29H35Cl2N8O4/h34-36,38H/q+1
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)/p+1
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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-3.2392,-.8845,0;-2.3746,-.382,0;-4.1154,.6131,0;5.847,-3.3829,0;;1.7348,1.0051,0;-4.1096,-.3921,0;-2.3805,.6232,0;-3.2509,1.1258,0;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;-5.0005,4.1157,0;-4.1315,3.6207,0;-4.1257,2.6208,0;1.7334,-1.9976,0;-5.8402,-.4023,0;-4.9619,-1.8983,0;-6.707,-.9112,0;-5.8286,-2.4072,0;-9.4162,-1.4532,0;.0014,-1.9976,0;4.1076,-5.3753,0;7.582,-2.3879,0;-8.4305,-1.6215,0;.8674,1.5126,0;1.7348,0,0;-4.9719,-.8984,0;-6.7054,-1.9162,0;-.8675,1.5026,0;-3.2568,2.1258,0;2.5995,-1.4976,0;.8674,-1.4976,0;-4.9888,2.1157,0;1.7334,-2.9976,0;4.9751,-4.8779,0;6.7189,-1.8828,0;3.2453,-3.8765,0;4.9869,-.8675,0;-3.2363,-1.3845,0;-1.9405,-.6301,0;-4.5506,.8593,0;6.2789,-3.6348,0;-.4327,-.2506,0;2.1685,1.2538,0;-5.432,3.8632,0;-5.0034,4.6157,0;-3.7,3.8733,0;-5.5209,-.0176,0;-6.164,-.0214,0;-4.787,-2.3668,0;-4.4703,-1.807,0;-6.8805,-.4423,0;-7.1991,-.9997,0;-6.1457,-2.7938,0;-5.5037,-2.7873,0;-9.332,-.9603,0;-9.5004,-1.946,0;-9.9091,-1.369,0;-.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;-8.5146,-2.1144,0;-8.3463,-1.1287,0;-.8689,2.0026,0;-2.8252,2.3784,0;2.5995,-.9976,0;-6.8721,-2.3876,0;
Duplicates	DB15169_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15169_p7.sdf