CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08519_t1 (8128)

Formula C₂₁H₂₂N₆O₃

MW 406.44

InChIKey SQQAPOSROFWHIB-NKDUXHERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.3203

PSA 106.21

MR 115.213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.5556

PM7_Total_Energy_ev -4876.24358

PM7_Electronic_Energy_ev -41603.09746

PM7_Dipole_Debye 6.57776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 399.2

PM7_COSMO_Volue_cubic_ang 473.67

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 2.72808143914365

OPENEYE_Name ~{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)Nc3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)Nc1nccc(n1)Nc1ccc2c(c1)n[nH]c2C

InChI 1/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)/f/h23-24,26H

InChI_3D 1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)

AuxInfo 1/1/N:18,19,20,21,2,1,3,7,4,5,6,15,10,11,8,9,12,13,16,14,17,22,26,27,24,23,25,28,29,30/E:(2,3)(10,11)(17,18)(28,29)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1;s4s8;s2d4;d5s6;s5;d6;d12s13;d8;s3;;s15;;;;s7d17;s15;d16s17;d9s23;s10s16;s11s17;s12s19;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s26;s27;/rC:.868,-.4979,0;;-.0066,3.7534,0;.868,1.5137,0;-4.3439,5.2409,0;-3.4677,3.7434,0;-.0095,4.7585,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-3.4764,4.7434,0;-5.2115,4.7333,0;-4.3353,3.2358,0;-5.2116,3.7281,0;2.6938,-.3126,0;-.8726,3.2533,0;-1.7443,4.7534,0;3.0028,-1.2637,0;-6.0818,6.2308,0;-5.1881,1.7282,0;-6.9436,3.7181,0;-.8784,5.2635,0;3.2858,.5022,0;-1.7414,3.7483,0;2.6938,1.3168,0;-.8675,1.5033,0;-2.6133,5.2484,0;-6.0789,5.2308,0;-4.3265,2.2358,0;-6.0747,3.2231,0;.8677,-.9979,0;-.4327,-.2506,0;.4268,3.5041,0;.868,2.0137,0;-4.346,5.7409,0;-3.0328,3.4965,0;.4235,5.0085,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.1573,-1.7392,0;-5.5818,6.2322,0;-6.5818,6.2294,0;-6.0832,6.7308,0;-5.4419,2.159,0;-4.9343,1.2974,0;-5.6189,1.4745,0;-6.6961,4.1525,0;-7.1911,3.2836,0;-7.378,3.9655,0;3.7858,.5022,0;-1.2998,1.252,0;-2.6162,5.7484,0;

Duplicates DB08519_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08519_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08519_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08519_t1.sdf

Formula	C₂₁H₂₂N₆O₃
MW	406.44
InChIKey	SQQAPOSROFWHIB-NKDUXHERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.3203
PSA	106.21
MR	115.213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.5556
PM7_Total_Energy_ev	-4876.24358
PM7_Electronic_Energy_ev	-41603.09746
PM7_Dipole_Debye	6.57776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	399.2
PM7_COSMO_Volue_cubic_ang	473.67
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	2.72808143914365
OPENEYE_Name	~{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)Nc3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)Nc1nccc(n1)Nc1ccc2c(c1)n[nH]c2C
InChI	1/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)/f/h23-24,26H
InChI_3D	1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)
AuxInfo	1/1/N:18,19,20,21,2,1,3,7,4,5,6,15,10,11,8,9,12,13,16,14,17,22,26,27,24,23,25,28,29,30/E:(2,3)(10,11)(17,18)(28,29)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1;s4s8;s2d4;d5s6;s5;d6;d12s13;d8;s3;;s15;;;;s7d17;s15;d16s17;d9s23;s10s16;s11s17;s12s19;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s26;s27;/rC:.868,-.4979,0;;-.0066,3.7534,0;.868,1.5137,0;-4.3439,5.2409,0;-3.4677,3.7434,0;-.0095,4.7585,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-3.4764,4.7434,0;-5.2115,4.7333,0;-4.3353,3.2358,0;-5.2116,3.7281,0;2.6938,-.3126,0;-.8726,3.2533,0;-1.7443,4.7534,0;3.0028,-1.2637,0;-6.0818,6.2308,0;-5.1881,1.7282,0;-6.9436,3.7181,0;-.8784,5.2635,0;3.2858,.5022,0;-1.7414,3.7483,0;2.6938,1.3168,0;-.8675,1.5033,0;-2.6133,5.2484,0;-6.0789,5.2308,0;-4.3265,2.2358,0;-6.0747,3.2231,0;.8677,-.9979,0;-.4327,-.2506,0;.4268,3.5041,0;.868,2.0137,0;-4.346,5.7409,0;-3.0328,3.4965,0;.4235,5.0085,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.1573,-1.7392,0;-5.5818,6.2322,0;-6.5818,6.2294,0;-6.0832,6.7308,0;-5.4419,2.159,0;-4.9343,1.2974,0;-5.6189,1.4745,0;-6.6961,4.1525,0;-7.1911,3.2836,0;-7.378,3.9655,0;3.7858,.5022,0;-1.2998,1.252,0;-2.6162,5.7484,0;
Duplicates	DB08519_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08519_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08519_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08519_t1.sdf