CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198330_p7 (2541248)

Formula C₂₂H₂₄ClN₈

MW 435.94

InChIKey XWCMFDAPJBYAOZ-MFARONCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 4.6084

PSA 86.2

MR 133.004

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 291.93137

PM7_Total_Energy_ev -4773.79103

PM7_Electronic_Energy_ev -43970.28537

PM7_Dipole_Debye 25.026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.522

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 406.15

PM7_COSMO_Volue_cubic_ang 512.13

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 10.522

PM7_Energy_Gap_ev 6.669

PM7_Global_Hardness_ev 3.3345

PM7_Global_Softness_ev 0.299895036737142

PM7_Chemical_Potential_ev -7.1875

PM7_Electronigativity_ev 7.1875

PM7_Back_Donation_Energy_ev -0.833625

PM7_Electrophilicity_ev 7.746312228220123

OPENEYE_Name 5-chloro-~{N}4-(1~{H}-indazol-6-yl)-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)Cl

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)Cl

InChI 1/C22H23ClN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)/p+1/fC22H24ClN8/h26-27,29-30H/q+1

InChI_3D 1S/C22H23ClN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)/p+1

AuxInfo 1/1/N:22,1,4,5,6,2,3,20,21,18,19,7,8,9,10,13,14,12,15,11,16,17,31,23,24,29,30,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;s7d10;s2d3;s5d6;s4d7;d9;s15;;;;s18;s19;;s9d17;d8;d16s17;s11s24;s12s18s19;s20s21s22;s14s16;s13s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s26;s29;s30;s28;/rC:.868,-.4979,0;-.0089,7.0214,0;1.7261,7.0214,0;;-.0089,6.0162,0;1.7261,6.0162,0;.868,1.5137,0;2.6938,-.3126,0;-1.7422,4.0034,0;1.736,-.0013,0;1.736,1.0058,0;.8586,7.5189,0;.8586,5.5085,0;0,1.0058,0;-1.7392,2.9983,0;-.8704,2.5033,0;-.0074,4.0085,0;1.726,9.0165,0;-.0088,9.0165,0;1.7259,10.0216,0;-.0089,10.0216,0;-.269,11.8675,0;-.8762,4.5135,0;3.2858,.5022,0;-.0044,3.0034,0;2.6938,1.3168,0;.8586,8.5189,0;.8585,10.5291,0;-.8675,1.5033,0;.8586,4.5085,0;-2.6031,2.4946,0;.8677,-.9979,0;-.4416,7.272,0;2.1587,7.2721,0;-.4327,-.2506,0;-.4426,5.7675,0;2.1599,5.7675,0;.868,2.0137,0;2.8483,-.7881,0;-2.1766,4.2509,0;1.8961,8.5464,0;2.2184,9.1029,0;-.5013,9.1029,0;-.179,8.5463,0;2.2182,9.9339,0;1.8987,10.4908,0;-.1817,10.4908,0;-.5011,9.9338,0;.1134,12.1896,0;-.6514,11.5454,0;-.5911,12.2499,0;2.8483,1.7923,0;-1.2998,1.252,0;1.2917,4.2585,0;1.1806,10.9115,0;

Duplicates CHEMBL5198330_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p7.sdf

Formula	C₂₂H₂₄ClN₈
MW	435.94
InChIKey	XWCMFDAPJBYAOZ-MFARONCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	4.6084
PSA	86.2
MR	133.004
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	291.93137
PM7_Total_Energy_ev	-4773.79103
PM7_Electronic_Energy_ev	-43970.28537
PM7_Dipole_Debye	25.026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.522
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	406.15
PM7_COSMO_Volue_cubic_ang	512.13
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	10.522
PM7_Energy_Gap_ev	6.669
PM7_Global_Hardness_ev	3.3345
PM7_Global_Softness_ev	0.299895036737142
PM7_Chemical_Potential_ev	-7.1875
PM7_Electronigativity_ev	7.1875
PM7_Back_Donation_Energy_ev	-0.833625
PM7_Electrophilicity_ev	7.746312228220123
OPENEYE_Name	5-chloro-~{N}4-(1~{H}-indazol-6-yl)-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)Cl
InChI	1/C22H23ClN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)/p+1/fC22H24ClN8/h26-27,29-30H/q+1
InChI_3D	1S/C22H23ClN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)/p+1
AuxInfo	1/1/N:22,1,4,5,6,2,3,20,21,18,19,7,8,9,10,13,14,12,15,11,16,17,31,23,24,29,30,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;s7d10;s2d3;s5d6;s4d7;d9;s15;;;;s18;s19;;s9d17;d8;d16s17;s11s24;s12s18s19;s20s21s22;s14s16;s13s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s26;s29;s30;s28;/rC:.868,-.4979,0;-.0089,7.0214,0;1.7261,7.0214,0;;-.0089,6.0162,0;1.7261,6.0162,0;.868,1.5137,0;2.6938,-.3126,0;-1.7422,4.0034,0;1.736,-.0013,0;1.736,1.0058,0;.8586,7.5189,0;.8586,5.5085,0;0,1.0058,0;-1.7392,2.9983,0;-.8704,2.5033,0;-.0074,4.0085,0;1.726,9.0165,0;-.0088,9.0165,0;1.7259,10.0216,0;-.0089,10.0216,0;-.269,11.8675,0;-.8762,4.5135,0;3.2858,.5022,0;-.0044,3.0034,0;2.6938,1.3168,0;.8586,8.5189,0;.8585,10.5291,0;-.8675,1.5033,0;.8586,4.5085,0;-2.6031,2.4946,0;.8677,-.9979,0;-.4416,7.272,0;2.1587,7.2721,0;-.4327,-.2506,0;-.4426,5.7675,0;2.1599,5.7675,0;.868,2.0137,0;2.8483,-.7881,0;-2.1766,4.2509,0;1.8961,8.5464,0;2.2184,9.1029,0;-.5013,9.1029,0;-.179,8.5463,0;2.2182,9.9339,0;1.8987,10.4908,0;-.1817,10.4908,0;-.5011,9.9338,0;.1134,12.1896,0;-.6514,11.5454,0;-.5911,12.2499,0;2.8483,1.7923,0;-1.2998,1.252,0;1.2917,4.2585,0;1.1806,10.9115,0;
Duplicates	CHEMBL5198330_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p7.sdf