CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197321_p7 (2540189)

Formula C₂₃H₂₆N₇O₂

MW 432.5

InChIKey VHXCQARCJFCOFT-MSGTYPQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 3.8492

PSA 101.42

MR 128.043

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.41948

PM7_Total_Energy_ev -5060.99507

PM7_Electronic_Energy_ev -47138.89027

PM7_Dipole_Debye 10.53223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.851

PM7_LUMO_Energy_ev -3.524

PM7_COSMO_Area_square_ang 401.87

PM7_COSMO_Volue_cubic_ang 517.22

PM7_Electron_Affinity_ev 3.524

PM7_Ionization_Energy_ev 10.851

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -7.1875

PM7_Electronigativity_ev 7.1875

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 7.050655964241845

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

SMILES c1cc(cc2c1cn[nH]2)Nc3ccnc(n3)Nc4ccc(cc4)OCC[NH+]5CCOCC5

Canonical_SMILES O1CC[NH+](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)/p+1/fC23H26N7O2/h26-27,29-30H/q+1

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)/p+1

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:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-5.6781,-8.2159,0;-7.0147,-7.1097,0;-6.319,-8.9903,0;-7.6556,-7.8841,0;-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;-6.0292,-7.2795,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-7.311,-8.8283,0;-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;-5.2473,-7.9621,0;-5.3538,-8.5964,0;-7.4492,-6.8622,0;-6.846,-6.639,0;-5.8838,-9.2365,0;-6.485,-9.4619,0;-8.0879,-8.1353,0;-7.9788,-7.5026,0;-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;-5.5375,-7.1889,0;

Duplicates CHEMBL5197321_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p7.sdf

Formula	C₂₃H₂₆N₇O₂
MW	432.5
InChIKey	VHXCQARCJFCOFT-MSGTYPQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	3.8492
PSA	101.42
MR	128.043
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.41948
PM7_Total_Energy_ev	-5060.99507
PM7_Electronic_Energy_ev	-47138.89027
PM7_Dipole_Debye	10.53223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.851
PM7_LUMO_Energy_ev	-3.524
PM7_COSMO_Area_square_ang	401.87
PM7_COSMO_Volue_cubic_ang	517.22
PM7_Electron_Affinity_ev	3.524
PM7_Ionization_Energy_ev	10.851
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-7.1875
PM7_Electronigativity_ev	7.1875
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	7.050655964241845
OPENEYE_Name	~{N}4-(1~{H}-indazol-6-yl)-~{N}2-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3ccnc(n3)Nc4ccc(cc4)OCC[NH+]5CCOCC5
Canonical_SMILES	O1CC[NH+](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)/p+1/fC23H26N7O2/h26-27,29-30H/q+1
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)/p+1
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:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-5.6781,-8.2159,0;-7.0147,-7.1097,0;-6.319,-8.9903,0;-7.6556,-7.8841,0;-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;-6.0292,-7.2795,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-7.311,-8.8283,0;-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;-5.2473,-7.9621,0;-5.3538,-8.5964,0;-7.4492,-6.8622,0;-6.846,-6.639,0;-5.8838,-9.2365,0;-6.485,-9.4619,0;-8.0879,-8.1353,0;-7.9788,-7.5026,0;-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;-5.5375,-7.1889,0;
Duplicates	CHEMBL5197321_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197321_p7.sdf