CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188501_p7 (2530488)

Formula C₂₄H₂₆N₅O

MW 400.5

InChIKey HMAKHUKYSSPNLO-ROXCFTGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 4.1728

PSA 58.48

MR 127.526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.96014

PM7_Total_Energy_ev -4516.86414

PM7_Electronic_Energy_ev -37686.19094

PM7_Dipole_Debye 27.86685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.657

PM7_LUMO_Energy_ev -4.001

PM7_COSMO_Area_square_ang 438.13

PM7_COSMO_Volue_cubic_ang 490.79

PM7_Electron_Affinity_ev 4.001

PM7_Ionization_Energy_ev 10.657

PM7_Energy_Gap_ev 6.656

PM7_Global_Hardness_ev 3.328

PM7_Global_Softness_ev 0.3004807692307692

PM7_Chemical_Potential_ev -7.329

PM7_Electronigativity_ev 7.329

PM7_Back_Donation_Energy_ev -0.832

PM7_Electrophilicity_ev 8.070048227163461

OPENEYE_Name 6-(4-benzyloxyphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine

SMILES c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1

InChI 1/C24H25N5O/c1-28-11-13-29(14-12-28)24-21-15-22(27-23(21)25-17-26-24)19-7-9-20(10-8-19)30-16-18-5-3-2-4-6-18/h2-10,15,17H,11-14,16H2,1H3,(H,25,26,27)/p+1/fC24H26N5O/h27-28H/q+1

InChI_3D 1S/C24H25N5O/c1-28-11-13-29(14-12-28)24-21-15-22(27-23(21)25-17-26-24)19-7-9-20(10-8-19)30-16-18-5-3-2-4-6-18/h2-10,15,17H,11-14,16H2,1H3,(H,25,26,27)/p+1

AuxInfo 1/1/N:23,1,2,3,6,7,4,5,8,9,21,22,19,20,10,24,11,14,13,15,12,16,17,18,25,26,27,29,28,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;;s19;s20;;s14;d11s17;s11d18;s16s17;s18s19s20;s21s22s23;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s27;s29;/rC:6.6074,2.6589,0;7.11,1.7943,0;5.6074,2.6617,0;2.0894,.053,0;2.0896,-1.682,0;6.6074,.9237,0;5.1048,1.7911,0;3.0946,.053,0;3.0948,-1.682,0;;-2.6938,-1.3168,0;-.9578,-.311,0;1.592,-.8145,0;5.6023,.9177,0;3.6024,-.8144,0;.592,-.8146,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9584,1.6945,0;-2.6932,1.6945,0;-.9584,2.6996,0;-2.6932,2.6996,0;-.6983,4.5455,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-1.8258,3.2071,0;4.6024,-.8144,0;6.8574,3.0919,0;7.61,1.795,0;5.358,3.0951,0;1.8388,.4856,0;1.8389,-2.1147,0;6.8587,.4915,0;4.6048,1.7926,0;3.3433,.4868,0;3.3435,-2.1157,0;.1545,.4755,0;-3.1265,-1.5674,0;-.7883,1.2243,0;-.4659,1.7809,0;-3.1857,1.7809,0;-2.8633,1.2243,0;-.4662,2.6118,0;-.7856,3.1688,0;-2.866,3.1688,0;-3.1854,2.6118,0;-1.0807,4.8676,0;-.3159,4.2234,0;-.3762,4.9279,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-2.1479,3.5895,0;

Duplicates CHEMBL5188501_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188501_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188501_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188501_p7.sdf

Formula	C₂₄H₂₆N₅O
MW	400.5
InChIKey	HMAKHUKYSSPNLO-ROXCFTGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	4.1728
PSA	58.48
MR	127.526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.96014
PM7_Total_Energy_ev	-4516.86414
PM7_Electronic_Energy_ev	-37686.19094
PM7_Dipole_Debye	27.86685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.657
PM7_LUMO_Energy_ev	-4.001
PM7_COSMO_Area_square_ang	438.13
PM7_COSMO_Volue_cubic_ang	490.79
PM7_Electron_Affinity_ev	4.001
PM7_Ionization_Energy_ev	10.657
PM7_Energy_Gap_ev	6.656
PM7_Global_Hardness_ev	3.328
PM7_Global_Softness_ev	0.3004807692307692
PM7_Chemical_Potential_ev	-7.329
PM7_Electronigativity_ev	7.329
PM7_Back_Donation_Energy_ev	-0.832
PM7_Electrophilicity_ev	8.070048227163461
OPENEYE_Name	6-(4-benzyloxyphenyl)-4-(4-methylpiperazin-4-ium-1-yl)-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1
InChI	1/C24H25N5O/c1-28-11-13-29(14-12-28)24-21-15-22(27-23(21)25-17-26-24)19-7-9-20(10-8-19)30-16-18-5-3-2-4-6-18/h2-10,15,17H,11-14,16H2,1H3,(H,25,26,27)/p+1/fC24H26N5O/h27-28H/q+1
InChI_3D	1S/C24H25N5O/c1-28-11-13-29(14-12-28)24-21-15-22(27-23(21)25-17-26-24)19-7-9-20(10-8-19)30-16-18-5-3-2-4-6-18/h2-10,15,17H,11-14,16H2,1H3,(H,25,26,27)/p+1
AuxInfo	1/1/N:23,1,2,3,6,7,4,5,8,9,21,22,19,20,10,24,11,14,13,15,12,16,17,18,25,26,27,29,28,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;;s19;s20;;s14;d11s17;s11d18;s16s17;s18s19s20;s21s22s23;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s27;s29;/rC:6.6074,2.6589,0;7.11,1.7943,0;5.6074,2.6617,0;2.0894,.053,0;2.0896,-1.682,0;6.6074,.9237,0;5.1048,1.7911,0;3.0946,.053,0;3.0948,-1.682,0;;-2.6938,-1.3168,0;-.9578,-.311,0;1.592,-.8145,0;5.6023,.9177,0;3.6024,-.8144,0;.592,-.8146,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9584,1.6945,0;-2.6932,1.6945,0;-.9584,2.6996,0;-2.6932,2.6996,0;-.6983,4.5455,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-1.8258,3.2071,0;4.6024,-.8144,0;6.8574,3.0919,0;7.61,1.795,0;5.358,3.0951,0;1.8388,.4856,0;1.8389,-2.1147,0;6.8587,.4915,0;4.6048,1.7926,0;3.3433,.4868,0;3.3435,-2.1157,0;.1545,.4755,0;-3.1265,-1.5674,0;-.7883,1.2243,0;-.4659,1.7809,0;-3.1857,1.7809,0;-2.8633,1.2243,0;-.4662,2.6118,0;-.7856,3.1688,0;-2.866,3.1688,0;-3.1854,2.6118,0;-1.0807,4.8676,0;-.3159,4.2234,0;-.3762,4.9279,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-2.1479,3.5895,0;
Duplicates	CHEMBL5188501_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188501_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188501_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188501_p7.sdf