CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187366_p7 (2529274)

Formula C₂₄H₂₆N₅O

MW 400.5

InChIKey DKJMAHWEERHXQP-GXILCHGTNA-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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.6116

PSA 70.65

MR 127.432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.27

PM7_Total_Energy_ev -4517.29114

PM7_Electronic_Energy_ev -38288.39044

PM7_Dipole_Debye 25.42933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.781

PM7_LUMO_Energy_ev -3.452

PM7_COSMO_Area_square_ang 425.19

PM7_COSMO_Volue_cubic_ang 483.94

PM7_Electron_Affinity_ev 3.452

PM7_Ionization_Energy_ev 10.781

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -7.1165

PM7_Electronigativity_ev 7.1165

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 6.910161311229363

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

SMILES c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CCC[NH2+]CC5

Canonical_SMILES [NH2+]1CCCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1

InChI 1/C24H25N5O/c1-2-5-18(6-3-1)16-30-20-9-7-19(8-10-20)22-15-21-23(28-22)26-17-27-24(21)29-13-4-11-25-12-14-29/h1-3,5-10,15,17,25H,4,11-14,16H2,(H,26,27,28)/p+1/fC24H26N5O/h25,28H/q+1

InChI_3D 1S/C24H25N5O/c1-2-5-18(6-3-1)16-30-20-9-7-19(8-10-20)22-15-21-23(28-22)26-17-27-24(21)29-13-4-11-25-12-14-29/h1-3,5-10,15,17,25H,4,11-14,16H2,(H,26,27,28)/p+1

AuxInfo 1/1/N:1,2,3,19,6,7,4,5,8,9,20,22,21,23,10,24,11,14,13,15,12,16,17,18,28,25,26,27,29,30/E:(2,3)(5,6)(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;s19;s19;;s22;s14;d11s17;s11d18;s16s17;s20s22;s18s21s23;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s28;/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;-.7015,2.6081,0;-1.3294,3.3951,0;-.9207,1.6292,0;-2.9577,2.6114,0;-2.7334,1.6304,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-2.3294,3.3982,0;-1.8258,1.1969,0;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;-.3903,2.9994,0;-.2504,2.3924,0;-1.4397,3.8828,0;-.8787,3.6117,0;-.4207,1.63,0;-.8098,1.1417,0;-3.4082,2.3944,0;-3.2693,3.0024,0;-2.8436,1.1427,0;-3.2334,1.6297,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-2.7796,3.6158,0;-2.217,3.8854,0;

Duplicates CHEMBL5187366_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187366_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187366_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187366_p7.sdf

Formula	C₂₄H₂₆N₅O
MW	400.5
InChIKey	DKJMAHWEERHXQP-GXILCHGTNA-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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.6116
PSA	70.65
MR	127.432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.27
PM7_Total_Energy_ev	-4517.29114
PM7_Electronic_Energy_ev	-38288.39044
PM7_Dipole_Debye	25.42933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.781
PM7_LUMO_Energy_ev	-3.452
PM7_COSMO_Area_square_ang	425.19
PM7_COSMO_Volue_cubic_ang	483.94
PM7_Electron_Affinity_ev	3.452
PM7_Ionization_Energy_ev	10.781
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-7.1165
PM7_Electronigativity_ev	7.1165
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	6.910161311229363
OPENEYE_Name	6-(4-benzyloxyphenyl)-4-[(1~{S})-1,4-diazepan-4-ium-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CCC[NH2+]CC5
Canonical_SMILES	[NH2+]1CCCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1
InChI	1/C24H25N5O/c1-2-5-18(6-3-1)16-30-20-9-7-19(8-10-20)22-15-21-23(28-22)26-17-27-24(21)29-13-4-11-25-12-14-29/h1-3,5-10,15,17,25H,4,11-14,16H2,(H,26,27,28)/p+1/fC24H26N5O/h25,28H/q+1
InChI_3D	1S/C24H25N5O/c1-2-5-18(6-3-1)16-30-20-9-7-19(8-10-20)22-15-21-23(28-22)26-17-27-24(21)29-13-4-11-25-12-14-29/h1-3,5-10,15,17,25H,4,11-14,16H2,(H,26,27,28)/p+1
AuxInfo	1/1/N:1,2,3,19,6,7,4,5,8,9,20,22,21,23,10,24,11,14,13,15,12,16,17,18,28,25,26,27,29,30/E:(2,3)(5,6)(7,8)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;s19;s19;;s22;s14;d11s17;s11d18;s16s17;s20s22;s18s21s23;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s28;/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;-.7015,2.6081,0;-1.3294,3.3951,0;-.9207,1.6292,0;-2.9577,2.6114,0;-2.7334,1.6304,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-2.3294,3.3982,0;-1.8258,1.1969,0;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;-.3903,2.9994,0;-.2504,2.3924,0;-1.4397,3.8828,0;-.8787,3.6117,0;-.4207,1.63,0;-.8098,1.1417,0;-3.4082,2.3944,0;-3.2693,3.0024,0;-2.8436,1.1427,0;-3.2334,1.6297,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-2.7796,3.6158,0;-2.217,3.8854,0;
Duplicates	CHEMBL5187366_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187366_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187366_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187366_p7.sdf