CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188230_p0 (2530189)

Formula C₂₅H₂₇N₅O

MW 413.52

InChIKey WRSQHVGGZJTQNJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 4.3487

PSA 57.28

MR 131.371

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.23768

PM7_Total_Energy_ev -4659.70283

PM7_Electronic_Energy_ev -39739.59533

PM7_Dipole_Debye 5.44853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.044

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 446.74

PM7_COSMO_Volue_cubic_ang 505.74

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.044

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.205

PM7_Electronigativity_ev 4.205

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.30294673091951

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

SMILES c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CCCN(CC5)C

Canonical_SMILES CN1CCCN(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)/f/h28H

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)

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:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.6993,2.6131,0;-.9254,1.6319,0;-1.32,3.401,0;-2.7324,1.6349,0;-2.9542,2.6165,0;-2.7553,4.3014,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.3231,3.3997,0;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;-.2495,2.3946,0;-.3857,3.0025,0;-.814,1.1445,0;-.4254,1.6314,0;-.8688,3.6164,0;-1.4308,3.8886,0;-3.2324,1.6359,0;-2.8445,1.1476,0;-3.2643,3.0087,0;-3.4054,2.401,0;-2.3044,4.5176,0;-2.9714,4.7523,0;-3.2062,4.0853,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;

Duplicates CHEMBL5188230_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p0.sdf

Formula	C₂₅H₂₇N₅O
MW	413.52
InChIKey	WRSQHVGGZJTQNJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	4.3487
PSA	57.28
MR	131.371
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.23768
PM7_Total_Energy_ev	-4659.70283
PM7_Electronic_Energy_ev	-39739.59533
PM7_Dipole_Debye	5.44853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.044
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	446.74
PM7_COSMO_Volue_cubic_ang	505.74
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.044
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.205
PM7_Electronigativity_ev	4.205
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.30294673091951
OPENEYE_Name	6-(4-benzyloxyphenyl)-4-[(4~{S})-4-methyl-1,4-diazepan-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CCCN(CC5)C
Canonical_SMILES	CN1CCCN(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)/f/h28H
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)
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:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.6993,2.6131,0;-.9254,1.6319,0;-1.32,3.401,0;-2.7324,1.6349,0;-2.9542,2.6165,0;-2.7553,4.3014,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-2.3231,3.3997,0;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;-.2495,2.3946,0;-.3857,3.0025,0;-.814,1.1445,0;-.4254,1.6314,0;-.8688,3.6164,0;-1.4308,3.8886,0;-3.2324,1.6359,0;-2.8445,1.1476,0;-3.2643,3.0087,0;-3.4054,2.401,0;-2.3044,4.5176,0;-2.9714,4.7523,0;-3.2062,4.0853,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;
Duplicates	CHEMBL5188230_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188230_p0.sdf