CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08042_t1 (7570)

Formula C₂₂H₂₄N₆O₃

MW 420.47

InChIKey FLXGQDHYCWXTAI-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.2716

PSA 97.42

MR 120.114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.81536

PM7_Total_Energy_ev -5025.8983

PM7_Electronic_Energy_ev -42339.03803

PM7_Dipole_Debye 6.37015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 430.14

PM7_COSMO_Volue_cubic_ang 493.61

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 2.739636035737922

OPENEYE_Name ~{N}4-methyl-~{N}4-(3-methyl-2~{H}-indazol-6-yl)-~{N}2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

SMILES c1cc(cc2c1c([nH]n2)C)N(c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC)C

Canonical_SMILES COc1cc(Nc2nccc(n2)N(c2ccc3c(c2)n[nH]c3C)C)cc(c1OC)OC

InChI 1/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)/f/h24,26H

InChI_3D 1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)

AuxInfo 1/1/N:18,19,20,21,22,2,1,3,7,5,6,4,15,11,10,8,9,12,13,16,14,17,23,27,25,24,26,28,29,30,31/E:(3,4)(10,11)(18,19)(29,30)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1;s4s8;s2d4;d5s6;s5;d6;d12s13;d8;s3;;s15;;;;;s7d17;s15;d16s17;d9s24;s11s17;s10s16s19;s12s20;s13s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s27;/rC:.868,-.4979,0;;-1.7264,.0008,0;.868,1.5137,0;-5.2007,2.993,0;-3.4657,2.993,0;-2.5953,-.5043,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.4955,0;-5.2007,3.9982,0;-3.4657,3.9982,0;-4.3332,4.5059,0;2.6938,-.3126,0;-1.732,1.0008,0;-3.4671,.9955,0;3.0028,-1.2637,0;-.8704,2.5033,0;-6.9327,3.9931,0;-2.5953,5.4957,0;-5.1993,6.0059,0;-3.47,-.0094,0;3.2858,.5022,0;-2.5981,1.5006,0;2.6938,1.3168,0;-4.3331,1.4955,0;-.8675,1.5033,0;-6.0682,4.4956,0;-2.5982,4.4957,0;-4.3332,5.5059,0;.8677,-.9979,0;-.4327,-.2506,0;-1.2923,-.2474,0;.868,2.0137,0;-5.6333,2.7424,0;-3.033,2.7424,0;-2.5924,-1.0043,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.1573,-1.7392,0;-1.3704,2.5018,0;-.3704,2.5047,0;-.8718,3.0033,0;-6.6815,3.5608,0;-7.184,4.4253,0;-7.365,3.7418,0;-3.0953,5.4972,0;-2.0953,5.4942,0;-2.5938,5.9957,0;-5.4493,5.5729,0;-4.9493,6.4389,0;-5.6323,6.2559,0;3.7858,.5022,0;-4.7662,1.2455,0;

Duplicates DB08042_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08042_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08042_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08042_t1.sdf

Formula	C₂₂H₂₄N₆O₃
MW	420.47
InChIKey	FLXGQDHYCWXTAI-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.2716
PSA	97.42
MR	120.114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.81536
PM7_Total_Energy_ev	-5025.8983
PM7_Electronic_Energy_ev	-42339.03803
PM7_Dipole_Debye	6.37015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	430.14
PM7_COSMO_Volue_cubic_ang	493.61
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	2.739636035737922
OPENEYE_Name	~{N}4-methyl-~{N}4-(3-methyl-2~{H}-indazol-6-yl)-~{N}2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1c([nH]n2)C)N(c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC)C
Canonical_SMILES	COc1cc(Nc2nccc(n2)N(c2ccc3c(c2)n[nH]c3C)C)cc(c1OC)OC
InChI	1/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)/f/h24,26H
InChI_3D	1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
AuxInfo	1/1/N:18,19,20,21,22,2,1,3,7,5,6,4,15,11,10,8,9,12,13,16,14,17,23,27,25,24,26,28,29,30,31/E:(3,4)(10,11)(18,19)(29,30)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1;s4s8;s2d4;d5s6;s5;d6;d12s13;d8;s3;;s15;;;;;s7d17;s15;d16s17;d9s24;s11s17;s10s16s19;s12s20;s13s21;s14s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s27;/rC:.868,-.4979,0;;-1.7264,.0008,0;.868,1.5137,0;-5.2007,2.993,0;-3.4657,2.993,0;-2.5953,-.5043,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.4955,0;-5.2007,3.9982,0;-3.4657,3.9982,0;-4.3332,4.5059,0;2.6938,-.3126,0;-1.732,1.0008,0;-3.4671,.9955,0;3.0028,-1.2637,0;-.8704,2.5033,0;-6.9327,3.9931,0;-2.5953,5.4957,0;-5.1993,6.0059,0;-3.47,-.0094,0;3.2858,.5022,0;-2.5981,1.5006,0;2.6938,1.3168,0;-4.3331,1.4955,0;-.8675,1.5033,0;-6.0682,4.4956,0;-2.5982,4.4957,0;-4.3332,5.5059,0;.8677,-.9979,0;-.4327,-.2506,0;-1.2923,-.2474,0;.868,2.0137,0;-5.6333,2.7424,0;-3.033,2.7424,0;-2.5924,-1.0043,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.1573,-1.7392,0;-1.3704,2.5018,0;-.3704,2.5047,0;-.8718,3.0033,0;-6.6815,3.5608,0;-7.184,4.4253,0;-7.365,3.7418,0;-3.0953,5.4972,0;-2.0953,5.4942,0;-2.5938,5.9957,0;-5.4493,5.5729,0;-4.9493,6.4389,0;-5.6323,6.2559,0;3.7858,.5022,0;-4.7662,1.2455,0;
Duplicates	DB08042_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08042_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08042_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08042_t1.sdf