CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197945_p7 (2540851)

Formula C₂₆H₂₉ClN₉O₃

MW 551.03

InChIKey VHQIGCABCDACFA-VATDUHCVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.3

logP 4.0103

PSA 161.39

MR 153.947

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.83252

PM7_Total_Energy_ev -6405.63588

PM7_Electronic_Energy_ev -59531.13796

PM7_Dipole_Debye 34.10057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.49

PM7_LUMO_Energy_ev -3.999

PM7_COSMO_Area_square_ang 533.48

PM7_COSMO_Volue_cubic_ang 628.91

PM7_Electron_Affinity_ev 3.999

PM7_Ionization_Energy_ev 10.49

PM7_Energy_Gap_ev 6.491

PM7_Global_Hardness_ev 3.2455

PM7_Global_Softness_ev 0.30811893390848866

PM7_Chemical_Potential_ev -7.2445

PM7_Electronigativity_ev 7.2445

PM7_Back_Donation_Energy_ev -0.811375

PM7_Electrophilicity_ev 8.085469149591743

OPENEYE_Name 2-[[5-chloro-2-[[3-[[2-(4-hydroxypiperidin-1-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)C[NH+]5CCC(CC5)O)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]nc2NC(=O)C[N@@H+]1CC[C@H](CC1)O

InChI 1/C26H28ClN9O3/c1-28-25(39)18-4-2-3-5-20(18)31-24-19(27)13-29-26(33-24)30-15-6-7-17-21(12-15)34-35-23(17)32-22(38)14-36-10-8-16(37)9-11-36/h2-7,12-13,16,37H,8-11,14H2,1H3,(H,28,39)(H2,29,30,31,33)(H2,32,34,35,38)/p+1/fC26H29ClN9O3/h28,30-32,34,36H/q+1

InChI_3D 1S/C26H28ClN9O3/c1-28-25(39)18-4-2-3-5-20(18)31-24-19(27)13-29-26(33-24)30-15-6-7-17-21(12-15)34-35-23(17)32-22(38)14-36-10-8-16(37)9-11-36/h2-7,12-13,16,37H,8-11,14H2,1H3,(H,28,39)(H2,29,30,31,33)(H2,32,34,35,38)/p+1

AuxInfo 1/1/N:25,1,2,4,5,6,3,20,21,22,23,7,8,26,12,24,9,10,14,13,11,19,15,16,18,17,39,35,27,33,32,34,28,30,29,31,38,37,36/E:(8,9)(10,11)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;s20;s21;s20s21;;s19;s8d17;d16s17;d15;s11s29;s22s23s26;s13s16;s12s17;s15s19;s18s25;d18;d19;s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s30;s32;s33;s34;s35;s38;s31;/rC:-5.8613,2.5967,0;-4.9938,2.0992,0;.868,-.4979,0;-5.87,3.5967,0;-4.1262,2.6068,0;;.868,1.5137,0;-.0117,4.0107,0;1.736,-.0013,0;-5.0024,4.1043,0;1.736,1.0058,0;0,1.0058,0;-4.1261,3.6119,0;-.8851,4.5082,0;2.6938,-.3126,0;-1.7468,4.0008,0;-.8704,2.5033,0;-5.0112,5.1043,0;3.9809,-1.4716,0;3.4573,-5.1621,0;5.0647,-5.8153,0;3.8358,-4.2308,0;5.4431,-4.884,0;4.0737,-5.9496,0;-4.1583,6.6118,0;4.2899,-2.4227,0;-.0001,3.0058,0;-1.7437,3.0008,0;3.2858,.5022,0;2.6938,1.3168,0;4.8306,-4.0871,0;-2.6157,4.4957,0;-.8675,1.5033,0;3.0028,-1.2637,0;-4.1496,5.6118,0;-5.8815,5.5967,0;4.6501,-.7285,0;4.6095,-7.6155,0;-.8922,5.5081,0;-6.2929,2.3442,0;-4.9916,1.5992,0;.8677,-.9979,0;-6.3048,3.8435,0;-3.6925,2.358,0;-.4327,-.2506,0;.868,2.0137,0;.4191,4.2644,0;3.1227,-5.5336,0;3.0336,-4.8967,0;5.5534,-5.9207,0;5.0453,-6.3149,0;3.3467,-4.1269,0;3.8523,-3.7311,0;5.7799,-4.5144,0;5.8661,-5.1507,0;3.632,-6.1838,0;-3.6583,6.6162,0;-4.6583,6.6074,0;-4.1627,7.1118,0;4.7654,-2.2682,0;3.8143,-2.5772,0;2.8483,1.7923,0;-2.6186,4.9957,0;-1.2998,1.252,0;2.6682,-1.6352,0;-3.7144,5.3656,0;4.2739,-7.9861,0;5.273,-3.8541,0;

Duplicates CHEMBL5197945_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p7.sdf

Formula	C₂₆H₂₉ClN₉O₃
MW	551.03
InChIKey	VHQIGCABCDACFA-VATDUHCVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.3
logP	4.0103
PSA	161.39
MR	153.947
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.83252
PM7_Total_Energy_ev	-6405.63588
PM7_Electronic_Energy_ev	-59531.13796
PM7_Dipole_Debye	34.10057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.49
PM7_LUMO_Energy_ev	-3.999
PM7_COSMO_Area_square_ang	533.48
PM7_COSMO_Volue_cubic_ang	628.91
PM7_Electron_Affinity_ev	3.999
PM7_Ionization_Energy_ev	10.49
PM7_Energy_Gap_ev	6.491
PM7_Global_Hardness_ev	3.2455
PM7_Global_Softness_ev	0.30811893390848866
PM7_Chemical_Potential_ev	-7.2445
PM7_Electronigativity_ev	7.2445
PM7_Back_Donation_Energy_ev	-0.811375
PM7_Electrophilicity_ev	8.085469149591743
OPENEYE_Name	2-[[5-chloro-2-[[3-[[2-(4-hydroxypiperidin-1-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)C[NH+]5CCC(CC5)O)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]nc2NC(=O)C[N@@H+]1CC[C@H](CC1)O
InChI	1/C26H28ClN9O3/c1-28-25(39)18-4-2-3-5-20(18)31-24-19(27)13-29-26(33-24)30-15-6-7-17-21(12-15)34-35-23(17)32-22(38)14-36-10-8-16(37)9-11-36/h2-7,12-13,16,37H,8-11,14H2,1H3,(H,28,39)(H2,29,30,31,33)(H2,32,34,35,38)/p+1/fC26H29ClN9O3/h28,30-32,34,36H/q+1
InChI_3D	1S/C26H28ClN9O3/c1-28-25(39)18-4-2-3-5-20(18)31-24-19(27)13-29-26(33-24)30-15-6-7-17-21(12-15)34-35-23(17)32-22(38)14-36-10-8-16(37)9-11-36/h2-7,12-13,16,37H,8-11,14H2,1H3,(H,28,39)(H2,29,30,31,33)(H2,32,34,35,38)/p+1
AuxInfo	1/1/N:25,1,2,4,5,6,3,20,21,22,23,7,8,26,12,24,9,10,14,13,11,19,15,16,18,17,39,35,27,33,32,34,28,30,29,31,38,37,36/E:(8,9)(10,11)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;s20;s21;s20s21;;s19;s8d17;d16s17;d15;s11s29;s22s23s26;s13s16;s12s17;s15s19;s18s25;d18;d19;s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s30;s32;s33;s34;s35;s38;s31;/rC:-5.8613,2.5967,0;-4.9938,2.0992,0;.868,-.4979,0;-5.87,3.5967,0;-4.1262,2.6068,0;;.868,1.5137,0;-.0117,4.0107,0;1.736,-.0013,0;-5.0024,4.1043,0;1.736,1.0058,0;0,1.0058,0;-4.1261,3.6119,0;-.8851,4.5082,0;2.6938,-.3126,0;-1.7468,4.0008,0;-.8704,2.5033,0;-5.0112,5.1043,0;3.9809,-1.4716,0;3.4573,-5.1621,0;5.0647,-5.8153,0;3.8358,-4.2308,0;5.4431,-4.884,0;4.0737,-5.9496,0;-4.1583,6.6118,0;4.2899,-2.4227,0;-.0001,3.0058,0;-1.7437,3.0008,0;3.2858,.5022,0;2.6938,1.3168,0;4.8306,-4.0871,0;-2.6157,4.4957,0;-.8675,1.5033,0;3.0028,-1.2637,0;-4.1496,5.6118,0;-5.8815,5.5967,0;4.6501,-.7285,0;4.6095,-7.6155,0;-.8922,5.5081,0;-6.2929,2.3442,0;-4.9916,1.5992,0;.8677,-.9979,0;-6.3048,3.8435,0;-3.6925,2.358,0;-.4327,-.2506,0;.868,2.0137,0;.4191,4.2644,0;3.1227,-5.5336,0;3.0336,-4.8967,0;5.5534,-5.9207,0;5.0453,-6.3149,0;3.3467,-4.1269,0;3.8523,-3.7311,0;5.7799,-4.5144,0;5.8661,-5.1507,0;3.632,-6.1838,0;-3.6583,6.6162,0;-4.6583,6.6074,0;-4.1627,7.1118,0;4.7654,-2.2682,0;3.8143,-2.5772,0;2.8483,1.7923,0;-2.6186,4.9957,0;-1.2998,1.252,0;2.6682,-1.6352,0;-3.7144,5.3656,0;4.2739,-7.9861,0;5.273,-3.8541,0;
Duplicates	CHEMBL5197945_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p7.sdf