CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186327_p7 (2528173)

Formula C₂₇H₃₂ClN₁₀O₂

MW 564.07

InChIKey IXNXJJZFNJYFGQ-MPHANQLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.57

logP 4.129

PSA 144.4

MR 164.403

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.8878

PM7_Total_Energy_ev -6459.48058

PM7_Electronic_Energy_ev -61505.94565

PM7_Dipole_Debye 45.49588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.146

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 557.69

PM7_COSMO_Volue_cubic_ang 653.98

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 10.146

PM7_Energy_Gap_ev 6.385

PM7_Global_Hardness_ev 3.1925

PM7_Global_Softness_ev 0.31323414252153486

PM7_Chemical_Potential_ev -6.9535

PM7_Electronigativity_ev 6.9535

PM7_Back_Donation_Energy_ev -0.798125

PM7_Electrophilicity_ev 7.572617423649178

OPENEYE_Name 2-[[5-chloro-2-[[3-[[2-(4-ethylpiperazin-4-ium-1-yl)acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CC[NH+](CC5)CC)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]nc2NC(=O)CN1CC[NH+](CC1)CC

InChI 1/C27H31ClN10O2/c1-3-37-10-12-38(13-11-37)16-23(39)33-24-18-9-8-17(14-22(18)35-36-24)31-27-30-15-20(28)25(34-27)32-21-7-5-4-6-19(21)26(40)29-2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,40)(H2,30,31,32,34)(H2,33,35,36,39)/p+1/fC27H32ClN10O2/h29,31-33,35,37H/q+1

InChI_3D 1S/C27H31ClN10O2/c1-3-37-10-12-38(13-11-37)16-23(39)33-24-18-9-8-17(14-22(18)35-36-24)31-27-30-15-20(28)25(34-27)32-21-7-5-4-6-19(21)26(40)29-2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,40)(H2,30,31,32,34)(H2,33,35,36,39)/p+1

AuxInfo 1/1/N:24,25,27,1,2,4,5,6,3,22,23,20,21,7,8,26,12,9,10,14,13,11,19,15,16,18,17,40,37,28,35,34,36,29,31,30,33,32,39,38/E:(10,11)(12,13)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;s20;s21;;;s19;s24;s8d17;d16s17;d15;s11s30;s20s21s26;s22s23s27;s13s16;s12s17;s15s19;s18s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s34;s35;s36;s37;s33;/rC:-5.8306,-3.406,0;-5.8393,-2.406,0;.868,-.4979,0;-4.9631,-3.9035,0;-4.9717,-1.8984,0;;.868,1.5137,0;-3.4668,.9907,0;1.736,-.0013,0;-4.0955,-3.3959,0;1.736,1.0058,0;0,1.0058,0;-4.0954,-2.3907,0;-3.461,-.0144,0;2.6938,-.3126,0;-2.5907,-.5069,0;-1.732,1.0008,0;-3.228,-3.8934,0;3.9809,-1.4716,0;5.5776,-3.579,0;3.9276,-4.115,0;5.8881,-4.5349,0;4.2382,-5.0709,0;7.5548,-6.7385,0;-2.3577,-5.3909,0;4.2899,-2.4227,0;6.7058,-6.2102,0;-2.6024,1.5032,0;-1.7262,-.0043,0;3.2858,.5022,0;2.6938,1.3168,0;4.5989,-3.3738,0;5.2199,-5.2856,0;-2.5849,-1.5069,0;-.8675,1.5033,0;3.0028,-1.2637,0;-3.2252,-4.8934,0;-2.3634,-3.3909,0;4.6501,-.7285,0;-4.3234,-.5206,0;-6.2621,-3.6585,0;-6.2741,-2.1591,0;.8677,-.9979,0;-4.9609,-4.4035,0;-4.976,-1.3984,0;-.4327,-.2506,0;.868,2.0137,0;-3.902,1.2369,0;5.5941,-3.0793,0;6.0726,-3.509,0;3.4859,-4.3493,0;3.6206,-3.7204,0;6.3291,-4.2994,0;6.1974,-4.9278,0;4.2188,-5.5706,0;3.7429,-5.1396,0;7.819,-6.314,0;7.2906,-7.163,0;7.9793,-7.0027,0;-2.6065,-5.8246,0;-2.1089,-4.9572,0;-1.924,-5.6397,0;4.7654,-2.2682,0;3.8143,-2.5772,0;6.4416,-6.6347,0;6.9699,-5.7857,0;2.8483,1.7923,0;-2.1505,-1.7544,0;-.8689,2.0033,0;2.6682,-1.6352,0;-3.6575,-5.1446,0;5.0317,-5.7488,0;

Duplicates CHEMBL5186327_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p7.sdf

Formula	C₂₇H₃₂ClN₁₀O₂
MW	564.07
InChIKey	IXNXJJZFNJYFGQ-MPHANQLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.57
logP	4.129
PSA	144.4
MR	164.403
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.8878
PM7_Total_Energy_ev	-6459.48058
PM7_Electronic_Energy_ev	-61505.94565
PM7_Dipole_Debye	45.49588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.146
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	557.69
PM7_COSMO_Volue_cubic_ang	653.98
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	10.146
PM7_Energy_Gap_ev	6.385
PM7_Global_Hardness_ev	3.1925
PM7_Global_Softness_ev	0.31323414252153486
PM7_Chemical_Potential_ev	-6.9535
PM7_Electronigativity_ev	6.9535
PM7_Back_Donation_Energy_ev	-0.798125
PM7_Electrophilicity_ev	7.572617423649178
OPENEYE_Name	2-[[5-chloro-2-[[3-[[2-(4-ethylpiperazin-4-ium-1-yl)acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN5CC[NH+](CC5)CC)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]nc2NC(=O)CN1CC[NH+](CC1)CC
InChI	1/C27H31ClN10O2/c1-3-37-10-12-38(13-11-37)16-23(39)33-24-18-9-8-17(14-22(18)35-36-24)31-27-30-15-20(28)25(34-27)32-21-7-5-4-6-19(21)26(40)29-2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,40)(H2,30,31,32,34)(H2,33,35,36,39)/p+1/fC27H32ClN10O2/h29,31-33,35,37H/q+1
InChI_3D	1S/C27H31ClN10O2/c1-3-37-10-12-38(13-11-37)16-23(39)33-24-18-9-8-17(14-22(18)35-36-24)31-27-30-15-20(28)25(34-27)32-21-7-5-4-6-19(21)26(40)29-2/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,29,40)(H2,30,31,32,34)(H2,33,35,36,39)/p+1
AuxInfo	1/1/N:24,25,27,1,2,4,5,6,3,22,23,20,21,7,8,26,12,9,10,14,13,11,19,15,16,18,17,40,37,28,35,34,36,29,31,30,33,32,39,38/E:(10,11)(12,13)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;s20;s21;;;s19;s24;s8d17;d16s17;d15;s11s30;s20s21s26;s22s23s27;s13s16;s12s17;s15s19;s18s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s31;s34;s35;s36;s37;s33;/rC:-5.8306,-3.406,0;-5.8393,-2.406,0;.868,-.4979,0;-4.9631,-3.9035,0;-4.9717,-1.8984,0;;.868,1.5137,0;-3.4668,.9907,0;1.736,-.0013,0;-4.0955,-3.3959,0;1.736,1.0058,0;0,1.0058,0;-4.0954,-2.3907,0;-3.461,-.0144,0;2.6938,-.3126,0;-2.5907,-.5069,0;-1.732,1.0008,0;-3.228,-3.8934,0;3.9809,-1.4716,0;5.5776,-3.579,0;3.9276,-4.115,0;5.8881,-4.5349,0;4.2382,-5.0709,0;7.5548,-6.7385,0;-2.3577,-5.3909,0;4.2899,-2.4227,0;6.7058,-6.2102,0;-2.6024,1.5032,0;-1.7262,-.0043,0;3.2858,.5022,0;2.6938,1.3168,0;4.5989,-3.3738,0;5.2199,-5.2856,0;-2.5849,-1.5069,0;-.8675,1.5033,0;3.0028,-1.2637,0;-3.2252,-4.8934,0;-2.3634,-3.3909,0;4.6501,-.7285,0;-4.3234,-.5206,0;-6.2621,-3.6585,0;-6.2741,-2.1591,0;.8677,-.9979,0;-4.9609,-4.4035,0;-4.976,-1.3984,0;-.4327,-.2506,0;.868,2.0137,0;-3.902,1.2369,0;5.5941,-3.0793,0;6.0726,-3.509,0;3.4859,-4.3493,0;3.6206,-3.7204,0;6.3291,-4.2994,0;6.1974,-4.9278,0;4.2188,-5.5706,0;3.7429,-5.1396,0;7.819,-6.314,0;7.2906,-7.163,0;7.9793,-7.0027,0;-2.6065,-5.8246,0;-2.1089,-4.9572,0;-1.924,-5.6397,0;4.7654,-2.2682,0;3.8143,-2.5772,0;6.4416,-6.6347,0;6.9699,-5.7857,0;2.8483,1.7923,0;-2.1505,-1.7544,0;-.8689,2.0033,0;2.6682,-1.6352,0;-3.6575,-5.1446,0;5.0317,-5.7488,0;
Duplicates	CHEMBL5186327_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186327_p7.sdf