CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101779_s0_p0 (1913)

Formula C₂₂H₂₇N₅O₃

MW 409.49

InChIKey VKBDUVWMGIHBQL-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.4197

PSA 91.77

MR 117.389

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.99129

PM7_Total_Energy_ev -4881.76574

PM7_Electronic_Energy_ev -38177.31897

PM7_Dipole_Debye 3.56699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.133

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 458.69

PM7_COSMO_Volue_cubic_ang 497.45

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 8.133

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -4.289

PM7_Electronigativity_ev 4.289

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 2.3927576742976067

OPENEYE_Name (2~{R})-1-(dimethylamino)-3-[4-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol

SMILES c1cc(ccc1Nc2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O)OC

Canonical_SMILES COc1ccc(cc1)Nc1ncnc(c1)Nc1ccc(cc1)OC[C@@H](CN(C)C)O

InChI 1/C22H27N5O3/c1-27(2)13-18(28)14-30-20-10-6-17(7-11-20)26-22-12-21(23-15-24-22)25-16-4-8-19(29-3)9-5-16/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)/f/h25-26H

InChI_3D 1S/C22H27N5O3/c1-27(2)13-18(28)14-30-20-10-6-17(7-11-20)26-22-12-21(23-15-24-22)25-16-4-8-19(29-3)9-5-16/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)/t18-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,20,21,10,11,12,22,13,14,15,16,23,24,25,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;d9;s9;;;;;;s20s21;d10s15;s10d16;s11s15;s12s16;s17s18s20;s22;s13s19;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s28;/rC:-1.7393,2.9976,0;-.0043,3.0026,0;.0043,-3.7476,0;-.8632,-2.2451,0;-1.7422,4.0028,0;-.0072,4.0078,0;-.8663,-4.2502,0;-1.7338,-2.7477,0;;1.7348,1.0051,0;-.8704,2.5026,0;.0014,-2.7476,0;-.8762,4.513,0;-1.7397,-3.7528,0;0,1.0051,0;.8674,-.4976,0;-1.7397,-8.7528,0;-3.4717,-8.7528,0;-1.7465,6.0105,0;-2.6057,-7.2528,0;-2.6057,-5.2528,0;-2.6057,-6.2528,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-2.2476,0;-2.6057,-8.2528,0;-3.6057,-6.2528,0;-.8791,5.513,0;-2.6057,-4.2528,0;-2.1712,2.7457,0;.4291,2.7532,0;.4377,-3.997,0;-.8625,-1.7451,0;-2.1767,4.2502,0;.4258,4.2578,0;-.8648,-4.7502,0;-2.166,-2.4964,0;-.4327,-.2506,0;2.1685,1.2538,0;-1.4897,-8.3198,0;-1.9897,-9.1858,0;-1.3067,-9.0028,0;-3.2217,-9.1858,0;-3.7217,-8.3198,0;-3.9047,-9.0028,0;-1.9953,5.5767,0;-1.4978,6.4442,0;-2.1803,6.2592,0;-2.1057,-7.2528,0;-3.1057,-7.2528,0;-3.1057,-5.2528,0;-2.1057,-5.2528,0;-2.1057,-6.2528,0;-1.2998,1.2513,0;1.3004,-2.4976,0;-3.8557,-6.6858,0;

Duplicates CHEMBL101779_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p0.sdf

Formula	C₂₂H₂₇N₅O₃
MW	409.49
InChIKey	VKBDUVWMGIHBQL-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.4197
PSA	91.77
MR	117.389
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.99129
PM7_Total_Energy_ev	-4881.76574
PM7_Electronic_Energy_ev	-38177.31897
PM7_Dipole_Debye	3.56699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.133
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	458.69
PM7_COSMO_Volue_cubic_ang	497.45
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	8.133
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-4.289
PM7_Electronigativity_ev	4.289
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	2.3927576742976067
OPENEYE_Name	(2~{R})-1-(dimethylamino)-3-[4-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol
SMILES	c1cc(ccc1Nc2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O)OC
Canonical_SMILES	COc1ccc(cc1)Nc1ncnc(c1)Nc1ccc(cc1)OC[C@@H](CN(C)C)O
InChI	1/C22H27N5O3/c1-27(2)13-18(28)14-30-20-10-6-17(7-11-20)26-22-12-21(23-15-24-22)25-16-4-8-19(29-3)9-5-16/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)/f/h25-26H
InChI_3D	1S/C22H27N5O3/c1-27(2)13-18(28)14-30-20-10-6-17(7-11-20)26-22-12-21(23-15-24-22)25-16-4-8-19(29-3)9-5-16/h4-12,15,18,28H,13-14H2,1-3H3,(H2,23,24,25,26)/t18-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,20,21,10,11,12,22,13,14,15,16,23,24,25,26,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;d9;s9;;;;;;s20s21;d10s15;s10d16;s11s15;s12s16;s17s18s20;s22;s13s19;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s28;/rC:-1.7393,2.9976,0;-.0043,3.0026,0;.0043,-3.7476,0;-.8632,-2.2451,0;-1.7422,4.0028,0;-.0072,4.0078,0;-.8663,-4.2502,0;-1.7338,-2.7477,0;;1.7348,1.0051,0;-.8704,2.5026,0;.0014,-2.7476,0;-.8762,4.513,0;-1.7397,-3.7528,0;0,1.0051,0;.8674,-.4976,0;-1.7397,-8.7528,0;-3.4717,-8.7528,0;-1.7465,6.0105,0;-2.6057,-7.2528,0;-2.6057,-5.2528,0;-2.6057,-6.2528,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-2.2476,0;-2.6057,-8.2528,0;-3.6057,-6.2528,0;-.8791,5.513,0;-2.6057,-4.2528,0;-2.1712,2.7457,0;.4291,2.7532,0;.4377,-3.997,0;-.8625,-1.7451,0;-2.1767,4.2502,0;.4258,4.2578,0;-.8648,-4.7502,0;-2.166,-2.4964,0;-.4327,-.2506,0;2.1685,1.2538,0;-1.4897,-8.3198,0;-1.9897,-9.1858,0;-1.3067,-9.0028,0;-3.2217,-9.1858,0;-3.7217,-8.3198,0;-3.9047,-9.0028,0;-1.9953,5.5767,0;-1.4978,6.4442,0;-2.1803,6.2592,0;-2.1057,-7.2528,0;-3.1057,-7.2528,0;-3.1057,-5.2528,0;-2.1057,-5.2528,0;-2.1057,-6.2528,0;-1.2998,1.2513,0;1.3004,-2.4976,0;-3.8557,-6.6858,0;
Duplicates	CHEMBL101779_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101779_s0_p0.sdf