CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102136_s0_p0 (2302)

Formula C₂₂H₂₇N₅O₂

MW 393.49

InChIKey NBOVNLFVOZSRGZ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 3.7195

PSA 82.54

MR 115.863

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.31735

PM7_Total_Energy_ev -4587.03784

PM7_Electronic_Energy_ev -36038.18904

PM7_Dipole_Debye 4.01462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 448.18

PM7_COSMO_Volue_cubic_ang 484.57

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.2955

PM7_Electronigativity_ev 4.2955

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.3990794760109218

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

SMILES c1cc(ccc1C)Nc2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O

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

InChI 1/C22H27N5O2/c1-16-4-6-17(7-5-16)25-21-12-22(24-15-23-21)26-18-8-10-20(11-9-18)29-14-19(28)13-27(2)3/h4-12,15,19,28H,13-14H2,1-3H3,(H2,23,24,25,26)/f/h25-26H

InChI_3D 1S/C22H27N5O2/c1-16-4-6-17(7-5-16)25-21-12-22(24-15-23-21)26-18-8-10-20(11-9-18)29-14-19(28)13-27(2)3/h4-12,15,19,28H,13-14H2,1-3H3,(H2,23,24,25,26)/t19-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,20,21,10,11,12,13,22,14,15,16,23,24,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s3d4;s5d6;s7d8;d9;s9;s11;;;;;s20s21;d10s15;s10d16;s12s15;s13s16;s18s19s20;s22;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:-.0072,4.018,0;-1.7422,4.013,0;-.0043,3.0128,0;-1.7393,3.0078,0;.0043,-3.7476,0;-.8632,-2.2451,0;-.8663,-4.2502,0;-1.7338,-2.7477,0;;1.7348,1.0051,0;-.8762,4.513,0;-.8704,2.5026,0;.0014,-2.7476,0;-1.7397,-3.7528,0;0,1.0051,0;.8674,-.4976,0;-.8791,5.513,0;-1.7397,-8.7528,0;-3.4717,-8.7528,0;-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;-2.6057,-4.2528,0;.4247,4.2699,0;-2.1756,4.2624,0;.4301,2.7653,0;-2.1723,2.7578,0;.4377,-3.997,0;-.8625,-1.7451,0;-.8648,-4.7502,0;-2.166,-2.4964,0;-.4327,-.2506,0;2.1685,1.2538,0;-1.3791,5.5115,0;-.3791,5.5144,0;-.8805,6.013,0;-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;-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 CHEMBL102136_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p0.sdf

Formula	C₂₂H₂₇N₅O₂
MW	393.49
InChIKey	NBOVNLFVOZSRGZ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	3.7195
PSA	82.54
MR	115.863
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.31735
PM7_Total_Energy_ev	-4587.03784
PM7_Electronic_Energy_ev	-36038.18904
PM7_Dipole_Debye	4.01462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	448.18
PM7_COSMO_Volue_cubic_ang	484.57
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.2955
PM7_Electronigativity_ev	4.2955
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.3990794760109218
OPENEYE_Name	(2~{R})-1-(dimethylamino)-3-[4-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-2-ol
SMILES	c1cc(ccc1C)Nc2cc(ncn2)Nc3ccc(cc3)OCC(CN(C)C)O
Canonical_SMILES	CN(C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1ccc(cc1)C)O)C
InChI	1/C22H27N5O2/c1-16-4-6-17(7-5-16)25-21-12-22(24-15-23-21)26-18-8-10-20(11-9-18)29-14-19(28)13-27(2)3/h4-12,15,19,28H,13-14H2,1-3H3,(H2,23,24,25,26)/f/h25-26H
InChI_3D	1S/C22H27N5O2/c1-16-4-6-17(7-5-16)25-21-12-22(24-15-23-21)26-18-8-10-20(11-9-18)29-14-19(28)13-27(2)3/h4-12,15,19,28H,13-14H2,1-3H3,(H2,23,24,25,26)/t19-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,9,20,21,10,11,12,13,22,14,15,16,23,24,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s3d4;s5d6;s7d8;d9;s9;s11;;;;;s20s21;d10s15;s10d16;s12s15;s13s16;s18s19s20;s22;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:-.0072,4.018,0;-1.7422,4.013,0;-.0043,3.0128,0;-1.7393,3.0078,0;.0043,-3.7476,0;-.8632,-2.2451,0;-.8663,-4.2502,0;-1.7338,-2.7477,0;;1.7348,1.0051,0;-.8762,4.513,0;-.8704,2.5026,0;.0014,-2.7476,0;-1.7397,-3.7528,0;0,1.0051,0;.8674,-.4976,0;-.8791,5.513,0;-1.7397,-8.7528,0;-3.4717,-8.7528,0;-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;-2.6057,-4.2528,0;.4247,4.2699,0;-2.1756,4.2624,0;.4301,2.7653,0;-2.1723,2.7578,0;.4377,-3.997,0;-.8625,-1.7451,0;-.8648,-4.7502,0;-2.166,-2.4964,0;-.4327,-.2506,0;2.1685,1.2538,0;-1.3791,5.5115,0;-.3791,5.5144,0;-.8805,6.013,0;-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;-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	CHEMBL102136_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102136_s0_p0.sdf