CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197321_p0 (2540188)

Formula C₂₃H₂₅N₇O₂

MW 431.5

InChIKey VHXCQARCJFCOFT-OWVQZIOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 3.635

PSA 100.22

MR 127.08

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.59296

PM7_Total_Energy_ev -5053.70951

PM7_Electronic_Energy_ev -44961.22629

PM7_Dipole_Debye 3.29206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 425.7

PM7_COSMO_Volue_cubic_ang 516.64

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.701767207665233

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

SMILES c1cc(cc2c1cn[nH]2)Nc3ccnc(n3)Nc4ccc(cc4)OCCN5CCOCC5

Canonical_SMILES O1CCN(CC1)CCOc1ccc(cc1)Nc1nccc(n1)Nc1ccc2c(c1)[nH]nc2

InChI 1/C23H25N7O2/c1-2-19(15-21-17(1)16-25-29-21)26-22-7-8-24-23(28-22)27-18-3-5-20(6-4-18)32-14-11-30-9-12-31-13-10-30/h1-8,15-16H,9-14H2,(H,25,29)(H2,24,26,27,28)/f/h26-27,29H

InChI_3D 1S/C23H25N7O2/c1-2-19(15-21-17(1)16-25-29-21)26-22-7-8-24-23(28-22)27-18-3-5-20(6-4-18)32-14-11-30-9-12-31-13-10-30/h1-8,15-16H,9-14H2,(H,25,29)(H2,24,26,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,18,19,22,20,21,23,8,10,11,13,14,15,12,16,17,24,25,29,30,26,27,28,31,32/E:(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;;s1s10;s8d11;s3d4;s2d8;s5d6;s7;;;;s18;s19;;s22;s9d17;d10;d16s17;s12s25;s18s19s22;s14s16;s13s17;s20s21;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s29;s30;/rC:.868,-.4979,0;;-3.4439,-3.0093,0;-4.3202,-1.5118,0;-4.3115,-3.5169,0;-5.1877,-2.0194,0;-2.5981,1.5006,0;.868,1.5137,0;-3.4671,.9955,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-3.4527,-2.0093,0;0,1.0058,0;-5.1879,-3.0246,0;-1.732,1.0008,0;-2.5953,-.5043,0;-5.1632,-7.022,0;-6.8982,-7.0321,0;-5.1574,-8.0272,0;-6.8923,-8.0373,0;-6.0394,-5.5296,0;-6.0452,-4.5296,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.0336,-6.5295,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-6.0219,-8.5399,0;-6.051,-3.5296,0;.8677,-.9979,0;-.4327,-.2506,0;-3.0091,-3.2561,0;-4.3223,-1.0118,0;-4.3072,-4.0169,0;-5.6215,-1.7707,0;-2.5989,2.0006,0;.868,2.0137,0;-3.9001,1.2455,0;2.8483,-.7881,0;-4.9958,-6.5509,0;-4.6702,-7.1055,0;-7.3901,-7.1213,0;-7.071,-6.5629,0;-4.6656,-7.9365,0;-4.9818,-8.4953,0;-7.0625,-8.5074,0;-7.3851,-7.9523,0;-5.5394,-5.5267,0;-6.5394,-5.5325,0;-6.5452,-4.5325,0;-5.5452,-4.5267,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;

Duplicates CHEMBL5197321_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p0.sdf

Formula	C₂₃H₂₅N₇O₂
MW	431.5
InChIKey	VHXCQARCJFCOFT-OWVQZIOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	3.635
PSA	100.22
MR	127.08
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.59296
PM7_Total_Energy_ev	-5053.70951
PM7_Electronic_Energy_ev	-44961.22629
PM7_Dipole_Debye	3.29206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	425.7
PM7_COSMO_Volue_cubic_ang	516.64
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.701767207665233
OPENEYE_Name	~{N}4-(1~{H}-indazol-6-yl)-~{N}2-[4-(2-morpholinoethoxy)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3ccnc(n3)Nc4ccc(cc4)OCCN5CCOCC5
Canonical_SMILES	O1CCN(CC1)CCOc1ccc(cc1)Nc1nccc(n1)Nc1ccc2c(c1)[nH]nc2
InChI	1/C23H25N7O2/c1-2-19(15-21-17(1)16-25-29-21)26-22-7-8-24-23(28-22)27-18-3-5-20(6-4-18)32-14-11-30-9-12-31-13-10-30/h1-8,15-16H,9-14H2,(H,25,29)(H2,24,26,27,28)/f/h26-27,29H
InChI_3D	1S/C23H25N7O2/c1-2-19(15-21-17(1)16-25-29-21)26-22-7-8-24-23(28-22)27-18-3-5-20(6-4-18)32-14-11-30-9-12-31-13-10-30/h1-8,15-16H,9-14H2,(H,25,29)(H2,24,26,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,18,19,22,20,21,23,8,10,11,13,14,15,12,16,17,24,25,29,30,26,27,28,31,32/E:(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;;s1s10;s8d11;s3d4;s2d8;s5d6;s7;;;;s18;s19;;s22;s9d17;d10;d16s17;s12s25;s18s19s22;s14s16;s13s17;s20s21;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s29;s30;/rC:.868,-.4979,0;;-3.4439,-3.0093,0;-4.3202,-1.5118,0;-4.3115,-3.5169,0;-5.1877,-2.0194,0;-2.5981,1.5006,0;.868,1.5137,0;-3.4671,.9955,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-3.4527,-2.0093,0;0,1.0058,0;-5.1879,-3.0246,0;-1.732,1.0008,0;-2.5953,-.5043,0;-5.1632,-7.022,0;-6.8982,-7.0321,0;-5.1574,-8.0272,0;-6.8923,-8.0373,0;-6.0394,-5.5296,0;-6.0452,-4.5296,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.0336,-6.5295,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-6.0219,-8.5399,0;-6.051,-3.5296,0;.8677,-.9979,0;-.4327,-.2506,0;-3.0091,-3.2561,0;-4.3223,-1.0118,0;-4.3072,-4.0169,0;-5.6215,-1.7707,0;-2.5989,2.0006,0;.868,2.0137,0;-3.9001,1.2455,0;2.8483,-.7881,0;-4.9958,-6.5509,0;-4.6702,-7.1055,0;-7.3901,-7.1213,0;-7.071,-6.5629,0;-4.6656,-7.9365,0;-4.9818,-8.4953,0;-7.0625,-8.5074,0;-7.3851,-7.9523,0;-5.5394,-5.5267,0;-6.5394,-5.5325,0;-6.5452,-4.5325,0;-5.5452,-4.5267,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;
Duplicates	CHEMBL5197321_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p0.sdf