CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188230_p7 (2530190)

Formula C₂₅H₂₈N₅O

MW 414.53

InChIKey WRSQHVGGZJTQNJ-MDJASSLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

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 3.91

logP 4.5629

PSA 58.48

MR 132.333

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.0178

PM7_Total_Energy_ev -4666.95682

PM7_Electronic_Energy_ev -40209.74724

PM7_Dipole_Debye 29.11804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.483

PM7_LUMO_Energy_ev -3.697

PM7_COSMO_Area_square_ang 448.28

PM7_COSMO_Volue_cubic_ang 509.79

PM7_Electron_Affinity_ev 3.697

PM7_Ionization_Energy_ev 10.483

PM7_Energy_Gap_ev 6.786

PM7_Global_Hardness_ev 3.393

PM7_Global_Softness_ev 0.29472443265546716

PM7_Chemical_Potential_ev -7.09

PM7_Electronigativity_ev 7.09

PM7_Back_Donation_Energy_ev -0.84825

PM7_Electrophilicity_ev 7.407618626584144

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

SMILES c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CCC[NH+](CC5)C

Canonical_SMILES C[N@H+]1CCCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1

InChI 1/C25H27N5O/c1-29-12-5-13-30(15-14-29)25-22-16-23(28-24(22)26-18-27-25)20-8-10-21(11-9-20)31-17-19-6-3-2-4-7-19/h2-4,6-11,16,18H,5,12-15,17H2,1H3,(H,26,27,28)/p+1/fC25H28N5O/h28-29H/q+1

InChI_3D 1S/C25H27N5O/c1-29-12-5-13-30(15-14-29)25-22-16-23(28-24(22)26-18-27-25)20-8-10-21(11-9-20)31-17-19-6-3-2-4-7-19/h2-4,6-11,16,18H,5,12-15,17H2,1H3,(H,26,27,28)/p+1

AuxInfo 1/1/N:24,1,2,3,19,6,7,4,5,8,9,21,20,23,22,10,25,11,14,13,15,12,16,17,18,26,27,28,30,29,31/E:(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;s19;s19;;s22;;s14;d11s17;s11d18;s16s17;s18s20s22;s21s23s24;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s28;s30;/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;-2.9523,2.6131,0;-2.7262,1.6319,0;-2.3316,3.401,0;-.9192,1.6349,0;-.6974,2.6165,0;-1.7193,5.1055,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-1.3285,3.3997,0;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;-3.4021,2.3946,0;-3.2659,3.0025,0;-2.8376,1.1445,0;-3.2262,1.6314,0;-2.7828,3.6164,0;-2.2208,3.8886,0;-.4192,1.6359,0;-.8071,1.1476,0;-.3873,3.0087,0;-.2462,2.401,0;-2.2066,4.9938,0;-1.2319,5.2171,0;-1.8309,5.5929,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-.8787,3.6179,0;

Duplicates CHEMBL5188230_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p7.sdf

Formula	C₂₅H₂₈N₅O
MW	414.53
InChIKey	WRSQHVGGZJTQNJ-MDJASSLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
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	3.91
logP	4.5629
PSA	58.48
MR	132.333
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.0178
PM7_Total_Energy_ev	-4666.95682
PM7_Electronic_Energy_ev	-40209.74724
PM7_Dipole_Debye	29.11804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.483
PM7_LUMO_Energy_ev	-3.697
PM7_COSMO_Area_square_ang	448.28
PM7_COSMO_Volue_cubic_ang	509.79
PM7_Electron_Affinity_ev	3.697
PM7_Ionization_Energy_ev	10.483
PM7_Energy_Gap_ev	6.786
PM7_Global_Hardness_ev	3.393
PM7_Global_Softness_ev	0.29472443265546716
PM7_Chemical_Potential_ev	-7.09
PM7_Electronigativity_ev	7.09
PM7_Back_Donation_Energy_ev	-0.84825
PM7_Electrophilicity_ev	7.407618626584144
OPENEYE_Name	6-(4-benzyloxyphenyl)-4-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CCC[NH+](CC5)C
Canonical_SMILES	C[N@H+]1CCCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1
InChI	1/C25H27N5O/c1-29-12-5-13-30(15-14-29)25-22-16-23(28-24(22)26-18-27-25)20-8-10-21(11-9-20)31-17-19-6-3-2-4-7-19/h2-4,6-11,16,18H,5,12-15,17H2,1H3,(H,26,27,28)/p+1/fC25H28N5O/h28-29H/q+1
InChI_3D	1S/C25H27N5O/c1-29-12-5-13-30(15-14-29)25-22-16-23(28-24(22)26-18-27-25)20-8-10-21(11-9-20)31-17-19-6-3-2-4-7-19/h2-4,6-11,16,18H,5,12-15,17H2,1H3,(H,26,27,28)/p+1
AuxInfo	1/1/N:24,1,2,3,19,6,7,4,5,8,9,21,20,23,22,10,25,11,14,13,15,12,16,17,18,26,27,28,30,29,31/E:(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;s19;s19;;s22;;s14;d11s17;s11d18;s16s17;s18s20s22;s21s23s24;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s28;s30;/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;-2.9523,2.6131,0;-2.7262,1.6319,0;-2.3316,3.401,0;-.9192,1.6349,0;-.6974,2.6165,0;-1.7193,5.1055,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-1.3285,3.3997,0;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;-3.4021,2.3946,0;-3.2659,3.0025,0;-2.8376,1.1445,0;-3.2262,1.6314,0;-2.7828,3.6164,0;-2.2208,3.8886,0;-.4192,1.6359,0;-.8071,1.1476,0;-.3873,3.0087,0;-.2462,2.401,0;-2.2066,4.9938,0;-1.2319,5.2171,0;-1.8309,5.5929,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-.8787,3.6179,0;
Duplicates	CHEMBL5188230_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p7.sdf