CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193765_p7 (2536308)

Formula C₂₅H₂₇ClN₉O₂

MW 521

InChIKey HWGVUAKXXMAFGN-BZFSIJNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.87

logP 3.217

PSA 141.16

MR 145.674

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.7355

PM7_Total_Energy_ev -5959.33288

PM7_Electronic_Energy_ev -54708.10618

PM7_Dipole_Debye 35.91006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.235

PM7_LUMO_Energy_ev -4.15

PM7_COSMO_Area_square_ang 515.11

PM7_COSMO_Volue_cubic_ang 602.72

PM7_Electron_Affinity_ev 4.15

PM7_Ionization_Energy_ev 10.235

PM7_Energy_Gap_ev 6.085

PM7_Global_Hardness_ev 3.0425

PM7_Global_Softness_ev 0.3286770747740345

PM7_Chemical_Potential_ev -7.1925

PM7_Electronigativity_ev 7.1925

PM7_Back_Donation_Energy_ev -0.760625

PM7_Electrophilicity_ev 8.501570460147905

OPENEYE_Name [2-[[6-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]amino]-2-oxo-ethyl]-dimethyl-ammonium

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)C[NH+](C)C)Cl)NC(=O)C5CC5

Canonical_SMILES C[NH+](CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1NC(=O)C1CC1)Cl)C

InChI 1/C25H26ClN9O2/c1-35(2)13-21(36)31-22-16-10-9-15(11-20(16)33-34-22)28-25-27-12-17(26)23(32-25)29-18-5-3-4-6-19(18)30-24(37)14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,30,37)(H2,27,28,29,32)(H2,31,33,34,36)/p+1/fC25H27ClN9O2/h28-31,33,35H/q+1

InChI_3D 1S/C25H26ClN9O2/c1-35(2)13-21(36)31-22-16-10-9-15(11-20(16)33-34-22)28-25-27-12-17(26)23(32-25)29-18-5-3-4-6-19(18)30-24(37)14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,30,37)(H2,27,28,29,32)(H2,31,33,34,36)/p+1

AuxInfo 1/1/N:23,24,1,2,4,5,20,21,6,3,7,8,25,22,11,9,14,12,13,10,19,15,16,18,17,37,26,31,30,32,33,27,29,28,34,36,35/E:(1,2)(7,8)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s7d9;s6d7;d4;d5s12;d8;s9;s14;;;;;s20;s18s20s21;;;s19;s8d17;d16s17;d15;s10s28;s12s16;s11s17;s13s18;s15s19;s23s24s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;s34;/rC:-3.4612,4.0009,0;-4.3243,4.506,0;.868,-.4979,0;-3.4612,3.0009,0;-5.1963,4.006,0;;.868,1.5137,0;-2.5994,-.5016,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.5009,0;-5.2051,3.0008,0;-3.4699,.0009,0;2.6938,-.3126,0;-3.4671,1.0009,0;-1.732,1.0008,0;-6.9372,3.0059,0;2.3336,-2.0068,0;-8.447,3.2774,0;-8.7921,2.3388,0;-7.8047,2.5085,0;2.0005,-4.2179,0;3.2605,-4.86,0;2.6426,-2.9579,0;-1.7262,-.0042,0;-2.6025,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3332,1.5009,0;-.8675,1.5033,0;-6.0726,2.5034,0;3.0028,-1.2637,0;2.9515,-3.9089,0;-6.9343,4.0059,0;1.3555,-1.7988,0;-4.3366,-.4979,0;-3.0274,4.2497,0;-4.3221,5.006,0;.8677,-.9979,0;-3.0285,2.7503,0;-5.6278,4.2585,0;-.4327,-.2506,0;.868,2.0137,0;-2.6008,-1.0016,0;-8.8793,3.5286,0;-8.1246,3.6596,0;-8.7941,1.8388,0;-9.2842,2.4274,0;-7.6354,2.038,0;1.846,-3.7424,0;2.155,-4.6934,0;1.5249,-4.3724,0;2.785,-5.0145,0;3.7361,-4.7055,0;3.415,-5.3355,0;2.167,-3.1123,0;3.1181,-2.8034,0;2.8483,1.7923,0;-4.7662,1.2509,0;-.8689,2.0033,0;-6.0741,2.0034,0;3.4918,-1.3677,0;3.4271,-3.7544,0;

Duplicates CHEMBL5193765_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p7.sdf

Formula	C₂₅H₂₇ClN₉O₂
MW	521
InChIKey	HWGVUAKXXMAFGN-BZFSIJNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.87
logP	3.217
PSA	141.16
MR	145.674
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.7355
PM7_Total_Energy_ev	-5959.33288
PM7_Electronic_Energy_ev	-54708.10618
PM7_Dipole_Debye	35.91006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.235
PM7_LUMO_Energy_ev	-4.15
PM7_COSMO_Area_square_ang	515.11
PM7_COSMO_Volue_cubic_ang	602.72
PM7_Electron_Affinity_ev	4.15
PM7_Ionization_Energy_ev	10.235
PM7_Energy_Gap_ev	6.085
PM7_Global_Hardness_ev	3.0425
PM7_Global_Softness_ev	0.3286770747740345
PM7_Chemical_Potential_ev	-7.1925
PM7_Electronigativity_ev	7.1925
PM7_Back_Donation_Energy_ev	-0.760625
PM7_Electrophilicity_ev	8.501570460147905
OPENEYE_Name	[2-[[6-[[5-chloro-4-[2-(cyclopropanecarbonylamino)anilino]pyrimidin-2-yl]amino]-1~{H}-indazol-3-yl]amino]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)C[NH+](C)C)Cl)NC(=O)C5CC5
Canonical_SMILES	C[NH+](CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1NC(=O)C1CC1)Cl)C
InChI	1/C25H26ClN9O2/c1-35(2)13-21(36)31-22-16-10-9-15(11-20(16)33-34-22)28-25-27-12-17(26)23(32-25)29-18-5-3-4-6-19(18)30-24(37)14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,30,37)(H2,27,28,29,32)(H2,31,33,34,36)/p+1/fC25H27ClN9O2/h28-31,33,35H/q+1
InChI_3D	1S/C25H26ClN9O2/c1-35(2)13-21(36)31-22-16-10-9-15(11-20(16)33-34-22)28-25-27-12-17(26)23(32-25)29-18-5-3-4-6-19(18)30-24(37)14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,30,37)(H2,27,28,29,32)(H2,31,33,34,36)/p+1
AuxInfo	1/1/N:23,24,1,2,4,5,20,21,6,3,7,8,25,22,11,9,14,12,13,10,19,15,16,18,17,37,26,31,30,32,33,27,29,28,34,36,35/E:(1,2)(7,8)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s7d9;s6d7;d4;d5s12;d8;s9;s14;;;;;s20;s18s20s21;;;s19;s8d17;d16s17;d15;s10s28;s12s16;s11s17;s13s18;s15s19;s23s24s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;s34;/rC:-3.4612,4.0009,0;-4.3243,4.506,0;.868,-.4979,0;-3.4612,3.0009,0;-5.1963,4.006,0;;.868,1.5137,0;-2.5994,-.5016,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.5009,0;-5.2051,3.0008,0;-3.4699,.0009,0;2.6938,-.3126,0;-3.4671,1.0009,0;-1.732,1.0008,0;-6.9372,3.0059,0;2.3336,-2.0068,0;-8.447,3.2774,0;-8.7921,2.3388,0;-7.8047,2.5085,0;2.0005,-4.2179,0;3.2605,-4.86,0;2.6426,-2.9579,0;-1.7262,-.0042,0;-2.6025,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3332,1.5009,0;-.8675,1.5033,0;-6.0726,2.5034,0;3.0028,-1.2637,0;2.9515,-3.9089,0;-6.9343,4.0059,0;1.3555,-1.7988,0;-4.3366,-.4979,0;-3.0274,4.2497,0;-4.3221,5.006,0;.8677,-.9979,0;-3.0285,2.7503,0;-5.6278,4.2585,0;-.4327,-.2506,0;.868,2.0137,0;-2.6008,-1.0016,0;-8.8793,3.5286,0;-8.1246,3.6596,0;-8.7941,1.8388,0;-9.2842,2.4274,0;-7.6354,2.038,0;1.846,-3.7424,0;2.155,-4.6934,0;1.5249,-4.3724,0;2.785,-5.0145,0;3.7361,-4.7055,0;3.415,-5.3355,0;2.167,-3.1123,0;3.1181,-2.8034,0;2.8483,1.7923,0;-4.7662,1.2509,0;-.8689,2.0033,0;-6.0741,2.0034,0;3.4918,-1.3677,0;3.4271,-3.7544,0;
Duplicates	CHEMBL5193765_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p7.sdf