CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197945_p0 (2540850)

Formula C₂₆H₂₈ClN₉O₃

MW 550.02

InChIKey VHQIGCABCDACFA-NKBBRGBGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.3

logP 3.7961

PSA 160.19

MR 152.984

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.79551

PM7_Total_Energy_ev -6398.30882

PM7_Electronic_Energy_ev -59455.86213

PM7_Dipole_Debye 7.79006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 529.28

PM7_COSMO_Volue_cubic_ang 623.67

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.180478789516347

OPENEYE_Name 2-[[5-chloro-2-[[3-[[2-(4-hydroxy-1-piperidyl)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)CN5CCC(CC5)O)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]nc2NC(=O)CN1CCC(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)/f/h28,30-32,34H

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)

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.2412,-5.0807,0;5.8913,-4.5446,0;3.9307,-4.1247,0;5.5808,-3.5886,0;5.22,-5.2858,0;-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;4.5989,-3.3738,0;-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;6.7031,-6.2147,0;-.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;4.2247,-5.5804,0;3.7462,-5.1507,0;6.3331,-4.3103,0;6.1984,-4.9392,0;3.4896,-4.3602,0;3.6213,-3.7319,0;5.6002,-3.089,0;6.076,-3.52,0;5.0331,-5.7496,0;-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;6.6852,-6.7144,0;

Duplicates CHEMBL5197945_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p0.sdf

Formula	C₂₆H₂₈ClN₉O₃
MW	550.02
InChIKey	VHQIGCABCDACFA-NKBBRGBGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.3
logP	3.7961
PSA	160.19
MR	152.984
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.79551
PM7_Total_Energy_ev	-6398.30882
PM7_Electronic_Energy_ev	-59455.86213
PM7_Dipole_Debye	7.79006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	529.28
PM7_COSMO_Volue_cubic_ang	623.67
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.180478789516347
OPENEYE_Name	2-[[5-chloro-2-[[3-[[2-(4-hydroxy-1-piperidyl)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)CN5CCC(CC5)O)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc2c(c1)[nH]nc2NC(=O)CN1CCC(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)/f/h28,30-32,34H
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)
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.2412,-5.0807,0;5.8913,-4.5446,0;3.9307,-4.1247,0;5.5808,-3.5886,0;5.22,-5.2858,0;-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;4.5989,-3.3738,0;-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;6.7031,-6.2147,0;-.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;4.2247,-5.5804,0;3.7462,-5.1507,0;6.3331,-4.3103,0;6.1984,-4.9392,0;3.4896,-4.3602,0;3.6213,-3.7319,0;5.6002,-3.089,0;6.076,-3.52,0;5.0331,-5.7496,0;-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;6.6852,-6.7144,0;
Duplicates	CHEMBL5197945_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197945_p0.sdf