CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197977_p7 (2540880)

Formula C₂₈H₃₀Cl₂N₇O₂

MW 567.5

InChIKey AIDRTMBYXKHLKS-ZOZYDPFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.31

logP 6.3877

PSA 99.61

MR 165.107

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.80869

PM7_Total_Energy_ev -6262.64562

PM7_Electronic_Energy_ev -61434.79928

PM7_Dipole_Debye 32.00401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -3.841

PM7_COSMO_Area_square_ang 536.24

PM7_COSMO_Volue_cubic_ang 659.16

PM7_Electron_Affinity_ev 3.841

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 5.684

PM7_Global_Hardness_ev 2.842

PM7_Global_Softness_ev 0.3518648838845883

PM7_Chemical_Potential_ev -6.683

PM7_Electronigativity_ev 6.683

PM7_Back_Donation_Energy_ev -0.7105

PM7_Electrophilicity_ev 7.8575807529908515

OPENEYE_Name ~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-5-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enamide

SMILES c1cc(cc2c1[nH]nc2Nc3ccc(cc3NC(=O)C=C)N4CC[NH+](CC4)C)OC(c5c(cncc5Cl)Cl)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)N1CC[N@H+](CC1)C

InChI 1/C28H29Cl2N7O2/c1-4-26(38)32-25-13-18(37-11-9-36(3)10-12-37)5-7-24(25)33-28-20-14-19(6-8-23(20)34-35-28)39-17(2)27-21(29)15-31-16-22(27)30/h4-8,13-17H,1,9-12H2,2-3H3,(H,32,38)(H2,33,34,35)/p+1/fC28H30Cl2N7O2/h32-34,36H/q+1

InChI_3D 1S/C28H29Cl2N7O2/c1-4-26(38)32-25-13-18(37-11-9-36(3)10-12-37)5-7-24(25)33-28-20-14-19(6-8-23(20)34-35-28)39-17(2)27-21(29)15-31-16-22(27)30/h4-8,13-17H,1,9-12H2,2-3H3,(H,32,38)(H2,33,34,35)/p+1/t17-/m1/s1

AuxInfo 1/1/N:19,26,27,20,2,4,3,1,24,25,22,23,6,5,7,8,28,12,15,9,16,17,11,13,14,21,10,18,38,39,29,35,34,31,30,33,32,36,37/E:(9,10)(11,12)(15,16)(21,22)(29,30)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s5;;s1d9;s2d6;s3;s6d13;s4d5;d7s10;s8d10;s9;;d19;s20;;;s22;s23;;;s10s26;s7d8;d18;s11s30;s12s22s23;s24s25s27;s13s18;s14s21;d21;s15s28;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s31;s34;s35;s33;/rC:.868,1.5137,0;6.3631,-1.0866,0;5.385,-.8786,0;0,1.0058,0;.868,-.4979,0;6.0072,-2.7848,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;6.6777,-2.0358,0;4.7145,-1.6276,0;5.0223,-2.5845,0;;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;4.3119,-5.975,0;4.0001,-5.0248,0;4.6671,-4.2797,0;7.9672,-3.19,0;8.3205,-1.4916,0;8.9513,-3.3947,0;9.3046,-1.6963,0;-.8625,-2.5012,0;10.7055,-4.0253,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;7.6567,-2.2395,0;9.6248,-2.6489,0;3.0028,-1.2637,0;4.3553,-3.3296,0;5.6458,-4.4848,0;-.8653,-.5012,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;6.6966,-.714,0;5.2298,-.4033,0;-.4337,1.2545,0;.8677,-.9979,0;6.1645,-3.2594,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;4.8012,-6.0775,0;3.9784,-6.3475,0;3.5107,-4.9223,0;7.4723,-3.2609,0;7.9515,-3.6898,0;8.5054,-1.027,0;7.8949,-1.2293,0;8.7651,-3.8588,0;9.3754,-3.6595,0;9.7991,-1.6226,0;9.3189,-1.1965,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;10.3123,-4.3341,0;11.0988,-3.7165,0;11.0143,-4.4185,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.8659,-3.227,0;10.0648,-2.4114,0;

Duplicates CHEMBL5197977_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p7.sdf

Formula	C₂₈H₃₀Cl₂N₇O₂
MW	567.5
InChIKey	AIDRTMBYXKHLKS-ZOZYDPFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.31
logP	6.3877
PSA	99.61
MR	165.107
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.80869
PM7_Total_Energy_ev	-6262.64562
PM7_Electronic_Energy_ev	-61434.79928
PM7_Dipole_Debye	32.00401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-3.841
PM7_COSMO_Area_square_ang	536.24
PM7_COSMO_Volue_cubic_ang	659.16
PM7_Electron_Affinity_ev	3.841
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	5.684
PM7_Global_Hardness_ev	2.842
PM7_Global_Softness_ev	0.3518648838845883
PM7_Chemical_Potential_ev	-6.683
PM7_Electronigativity_ev	6.683
PM7_Back_Donation_Energy_ev	-0.7105
PM7_Electrophilicity_ev	7.8575807529908515
OPENEYE_Name	~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-5-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enamide
SMILES	c1cc(cc2c1[nH]nc2Nc3ccc(cc3NC(=O)C=C)N4CC[NH+](CC4)C)OC(c5c(cncc5Cl)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)N1CC[N@H+](CC1)C
InChI	1/C28H29Cl2N7O2/c1-4-26(38)32-25-13-18(37-11-9-36(3)10-12-37)5-7-24(25)33-28-20-14-19(6-8-23(20)34-35-28)39-17(2)27-21(29)15-31-16-22(27)30/h4-8,13-17H,1,9-12H2,2-3H3,(H,32,38)(H2,33,34,35)/p+1/fC28H30Cl2N7O2/h32-34,36H/q+1
InChI_3D	1S/C28H29Cl2N7O2/c1-4-26(38)32-25-13-18(37-11-9-36(3)10-12-37)5-7-24(25)33-28-20-14-19(6-8-23(20)34-35-28)39-17(2)27-21(29)15-31-16-22(27)30/h4-8,13-17H,1,9-12H2,2-3H3,(H,32,38)(H2,33,34,35)/p+1/t17-/m1/s1
AuxInfo	1/1/N:19,26,27,20,2,4,3,1,24,25,22,23,6,5,7,8,28,12,15,9,16,17,11,13,14,21,10,18,38,39,29,35,34,31,30,33,32,36,37/E:(9,10)(11,12)(15,16)(21,22)(29,30)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s5;;s1d9;s2d6;s3;s6d13;s4d5;d7s10;s8d10;s9;;d19;s20;;;s22;s23;;;s10s26;s7d8;d18;s11s30;s12s22s23;s24s25s27;s13s18;s14s21;d21;s15s28;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s31;s34;s35;s33;/rC:.868,1.5137,0;6.3631,-1.0866,0;5.385,-.8786,0;0,1.0058,0;.868,-.4979,0;6.0072,-2.7848,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;6.6777,-2.0358,0;4.7145,-1.6276,0;5.0223,-2.5845,0;;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;4.3119,-5.975,0;4.0001,-5.0248,0;4.6671,-4.2797,0;7.9672,-3.19,0;8.3205,-1.4916,0;8.9513,-3.3947,0;9.3046,-1.6963,0;-.8625,-2.5012,0;10.7055,-4.0253,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;7.6567,-2.2395,0;9.6248,-2.6489,0;3.0028,-1.2637,0;4.3553,-3.3296,0;5.6458,-4.4848,0;-.8653,-.5012,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;6.6966,-.714,0;5.2298,-.4033,0;-.4337,1.2545,0;.8677,-.9979,0;6.1645,-3.2594,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;4.8012,-6.0775,0;3.9784,-6.3475,0;3.5107,-4.9223,0;7.4723,-3.2609,0;7.9515,-3.6898,0;8.5054,-1.027,0;7.8949,-1.2293,0;8.7651,-3.8588,0;9.3754,-3.6595,0;9.7991,-1.6226,0;9.3189,-1.1965,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;10.3123,-4.3341,0;11.0988,-3.7165,0;11.0143,-4.4185,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.8659,-3.227,0;10.0648,-2.4114,0;
Duplicates	CHEMBL5197977_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197977_p7.sdf