CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105436_p7 (5643)

Formula C₂₄H₂₈N₅O₂

MW 418.52

InChIKey DYVPNYHYZSMFSR-QKIZCEKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.309

PSA 90.63

MR 124.707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.4894

PM7_Total_Energy_ev -4839.65934

PM7_Electronic_Energy_ev -40991.51165

PM7_Dipole_Debye 28.85928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.171

PM7_LUMO_Energy_ev -4.08

PM7_COSMO_Area_square_ang 454.91

PM7_COSMO_Volue_cubic_ang 513.92

PM7_Electron_Affinity_ev 4.08

PM7_Ionization_Energy_ev 10.171

PM7_Energy_Gap_ev 6.091

PM7_Global_Hardness_ev 3.0455

PM7_Global_Softness_ev 0.3283533081595797

PM7_Chemical_Potential_ev -7.1255

PM7_Electronigativity_ev 7.1255

PM7_Back_Donation_Energy_ev -0.761375

PM7_Electrophilicity_ev 8.335700254473814

OPENEYE_Name (~{S})-2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl-(2-hydroxyethyl)-methyl-ammonium

SMILES c1cc(cc(c1)OC)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CC[NH+](C)CCO

Canonical_SMILES OCC[N@H+](CCc1ccc(cc1)n1cc(c2c1ncnc2N)c1cccc(c1)OC)C

InChI 1/C24H27N5O2/c1-28(12-13-30)11-10-17-6-8-19(9-7-17)29-15-21(18-4-3-5-20(14-18)31-2)22-23(25)26-16-27-24(22)29/h3-9,14-16,30H,10-13H2,1-2H3,(H2,25,26,27)/p+1/fC24H28N5O2/h28H,25H2/q+1

InChI_3D 1S/C24H27N5O2/c1-28(12-13-30)11-10-17-6-8-19(9-7-17)29-15-21(18-4-3-5-20(14-18)31-2)22-23(25)26-16-27-24(22)29/h3-9,14-16,30H,10-13H2,1-2H3,(H2,25,26,27)/p+1

AuxInfo 1/1/N:19,20,1,2,7,3,4,5,6,21,22,23,24,8,9,10,14,12,15,16,13,11,18,17,28,26,25,29,27,30,31/E:(6,7)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;;s2d8;d9s11s12;s3d4;s5d6;d7s8;d11;s11;;;s14;s21;;s23;d10s17;s10d18;s9s15s17;s18;s19s22s23;s24;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s28;s30;s29;/rC:.1777,3.3609,0;-.1272,2.4085,0;-.0486,-4.2874,0;1.6015,-3.7513,0;-.3592,-3.3314,0;1.2909,-2.7953,0;1.1606,3.5713,0;1.5238,1.8747,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;.9301,-4.4925,0;.309,-2.5805,0;1.8387,2.8293,0;-.9578,-1.3181,0;-1.8258,.1969,0;2.8081,-7.0367,0;3.1242,3.9901,0;1.2391,-5.4436,0;1.5481,-6.3946,0;.906,-7.6547,0;-.0451,-7.9637,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.857,-7.3457,0;-.9962,-8.2726,0;2.8165,3.0386,0;-.1579,3.7315,0;-.6161,2.3038,0;-.3827,-4.6594,0;2.0904,-3.856,0;-.8486,-3.2288,0;1.6266,-2.4247,0;1.3131,4.0475,0;1.8578,1.5026,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.6536,-6.5612,0;2.9626,-7.5123,0;3.2836,-6.8823,0;2.6484,4.1439,0;3.5999,3.8362,0;3.278,4.4658,0;1.7146,-5.2891,0;.7636,-5.5981,0;2.0236,-6.2402,0;1.0725,-6.5491,0;.7515,-7.1792,0;1.0605,-8.1302,0;.1094,-8.4392,0;-.1996,-7.4881,0;-2.2588,1.4469,0;-1.3928,1.4469,0;-1.1002,-8.7617,0;2.0115,-7.8213,0;

Duplicates CHEMBL105436_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105436_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105436_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105436_p7.sdf

Formula	C₂₄H₂₈N₅O₂
MW	418.52
InChIKey	DYVPNYHYZSMFSR-QKIZCEKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.309
PSA	90.63
MR	124.707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.4894
PM7_Total_Energy_ev	-4839.65934
PM7_Electronic_Energy_ev	-40991.51165
PM7_Dipole_Debye	28.85928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.171
PM7_LUMO_Energy_ev	-4.08
PM7_COSMO_Area_square_ang	454.91
PM7_COSMO_Volue_cubic_ang	513.92
PM7_Electron_Affinity_ev	4.08
PM7_Ionization_Energy_ev	10.171
PM7_Energy_Gap_ev	6.091
PM7_Global_Hardness_ev	3.0455
PM7_Global_Softness_ev	0.3283533081595797
PM7_Chemical_Potential_ev	-7.1255
PM7_Electronigativity_ev	7.1255
PM7_Back_Donation_Energy_ev	-0.761375
PM7_Electrophilicity_ev	8.335700254473814
OPENEYE_Name	(~{S})-2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]ethyl-(2-hydroxyethyl)-methyl-ammonium
SMILES	c1cc(cc(c1)OC)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CC[NH+](C)CCO
Canonical_SMILES	OCC[N@H+](CCc1ccc(cc1)n1cc(c2c1ncnc2N)c1cccc(c1)OC)C
InChI	1/C24H27N5O2/c1-28(12-13-30)11-10-17-6-8-19(9-7-17)29-15-21(18-4-3-5-20(14-18)31-2)22-23(25)26-16-27-24(22)29/h3-9,14-16,30H,10-13H2,1-2H3,(H2,25,26,27)/p+1/fC24H28N5O2/h28H,25H2/q+1
InChI_3D	1S/C24H27N5O2/c1-28(12-13-30)11-10-17-6-8-19(9-7-17)29-15-21(18-4-3-5-20(14-18)31-2)22-23(25)26-16-27-24(22)29/h3-9,14-16,30H,10-13H2,1-2H3,(H2,25,26,27)/p+1
AuxInfo	1/1/N:19,20,1,2,7,3,4,5,6,21,22,23,24,8,9,10,14,12,15,16,13,11,18,17,28,26,25,29,27,30,31/E:(6,7)(8,9)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;;s2d8;d9s11s12;s3d4;s5d6;d7s8;d11;s11;;;s14;s21;;s23;d10s17;s10d18;s9s15s17;s18;s19s22s23;s24;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s28;s30;s29;/rC:.1777,3.3609,0;-.1272,2.4085,0;-.0486,-4.2874,0;1.6015,-3.7513,0;-.3592,-3.3314,0;1.2909,-2.7953,0;1.1606,3.5713,0;1.5238,1.8747,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;.9301,-4.4925,0;.309,-2.5805,0;1.8387,2.8293,0;-.9578,-1.3181,0;-1.8258,.1969,0;2.8081,-7.0367,0;3.1242,3.9901,0;1.2391,-5.4436,0;1.5481,-6.3946,0;.906,-7.6547,0;-.0451,-7.9637,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.857,-7.3457,0;-.9962,-8.2726,0;2.8165,3.0386,0;-.1579,3.7315,0;-.6161,2.3038,0;-.3827,-4.6594,0;2.0904,-3.856,0;-.8486,-3.2288,0;1.6266,-2.4247,0;1.3131,4.0475,0;1.8578,1.5026,0;1.092,-.8146,0;-3.1265,-1.5674,0;2.6536,-6.5612,0;2.9626,-7.5123,0;3.2836,-6.8823,0;2.6484,4.1439,0;3.5999,3.8362,0;3.278,4.4658,0;1.7146,-5.2891,0;.7636,-5.5981,0;2.0236,-6.2402,0;1.0725,-6.5491,0;.7515,-7.1792,0;1.0605,-8.1302,0;.1094,-8.4392,0;-.1996,-7.4881,0;-2.2588,1.4469,0;-1.3928,1.4469,0;-1.1002,-8.7617,0;2.0115,-7.8213,0;
Duplicates	CHEMBL105436_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105436_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105436_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105436_p7.sdf