CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196827_p0 (2539665)

Formula C₂₅H₂₉N₅O₂

MW 431.54

InChIKey ZHIZWWLUDBQEIU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.4379

PSA 70.47

MR 134.074

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.87866

PM7_Total_Energy_ev -4983.59389

PM7_Electronic_Energy_ev -41855.9008

PM7_Dipole_Debye 3.14509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 463.99

PM7_COSMO_Volue_cubic_ang 521.05

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.68728929321636

OPENEYE_Name 3-(4-benzylpiperazin-1-yl)-~{N}-(9-oxo-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-7-yl)propanamide

SMILES c1ccc(cc1)CN2CCN(CC2)CCC(=O)Nc3ccc4c(c3)c(=O)n5c(n4)CCC5

Canonical_SMILES O=C(Nc1ccc2c(c1)c(=O)n1c(n2)CCC1)CCN1CCN(CC1)Cc1ccccc1

InChI 1/C25H29N5O2/c31-24(10-12-28-13-15-29(16-14-28)18-19-5-2-1-3-6-19)26-20-8-9-22-21(17-20)25(32)30-11-4-7-23(30)27-22/h1-3,5-6,8-9,17H,4,7,10-16,18H2,(H,26,31)/f/h26H

InChI_3D 1S/C25H29N5O2/c31-24(10-12-28-13-15-29(16-14-28)18-19-5-2-1-3-6-19)26-20-8-9-22-21(17-20)25(32)30-11-4-7-23(30)27-22/h1-3,5-6,8-9,17H,4,7,10-16,18H2,(H,26,31)

AuxInfo 1/1/N:1,2,3,17,4,5,16,7,6,24,18,25,21,22,19,20,8,23,10,12,9,11,14,15,13,30,26,29,28,27,32,31/E:(2,3)(5,6)(13,14)(15,16)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;s14;s16;s17;;;s19;s20;s10;s15;s24;s11d14;s13s14s18;s19s20s23;s21s22s25;s12s15;d13;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:-9.5571,5.4884,0;-8.694,5.9934,0;-9.5571,4.4883,0;-7.822,5.4933,0;-8.6852,3.9883,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;-7.8132,4.4882,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4722,-.0024,0;-1.732,1.0007,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;-5.2151,3.9981,0;-6.0781,2.4932,0;-4.3432,3.4981,0;-5.2062,1.9932,0;-6.9457,3.9907,0;-2.5995,1.4982,0;-3.467,1.9957,0;2.6037,-.4989,0;3.4726,1.0054,0;-6.0782,3.4932,0;-4.3344,2.4932,0;-.8675,1.5032,0;2.5999,2.5124,0;-1.7292,.0007,0;-9.9909,5.7371,0;-8.6962,6.4934,0;-9.9898,4.2377,0;-7.3905,5.7458,0;-8.6852,3.4883,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-5.5383,4.3796,0;-4.8951,4.3824,0;-6.2482,2.023,0;-6.5706,2.5795,0;-4.1744,3.9688,0;-3.8502,3.4146,0;-4.8852,1.6099,0;-5.5272,1.6099,0;-6.697,4.4245,0;-7.1944,3.557,0;-2.8483,1.0644,0;-2.3508,1.9319,0;-3.7157,1.5619,0;-3.2182,2.4294,0;-.8689,2.0032,0;

Duplicates CHEMBL5196827_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p0.sdf

Formula	C₂₅H₂₉N₅O₂
MW	431.54
InChIKey	ZHIZWWLUDBQEIU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.4379
PSA	70.47
MR	134.074
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.87866
PM7_Total_Energy_ev	-4983.59389
PM7_Electronic_Energy_ev	-41855.9008
PM7_Dipole_Debye	3.14509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	463.99
PM7_COSMO_Volue_cubic_ang	521.05
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.68728929321636
OPENEYE_Name	3-(4-benzylpiperazin-1-yl)-~{N}-(9-oxo-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-7-yl)propanamide
SMILES	c1ccc(cc1)CN2CCN(CC2)CCC(=O)Nc3ccc4c(c3)c(=O)n5c(n4)CCC5
Canonical_SMILES	O=C(Nc1ccc2c(c1)c(=O)n1c(n2)CCC1)CCN1CCN(CC1)Cc1ccccc1
InChI	1/C25H29N5O2/c31-24(10-12-28-13-15-29(16-14-28)18-19-5-2-1-3-6-19)26-20-8-9-22-21(17-20)25(32)30-11-4-7-23(30)27-22/h1-3,5-6,8-9,17H,4,7,10-16,18H2,(H,26,31)/f/h26H
InChI_3D	1S/C25H29N5O2/c31-24(10-12-28-13-15-29(16-14-28)18-19-5-2-1-3-6-19)26-20-8-9-22-21(17-20)25(32)30-11-4-7-23(30)27-22/h1-3,5-6,8-9,17H,4,7,10-16,18H2,(H,26,31)
AuxInfo	1/1/N:1,2,3,17,4,5,16,7,6,24,18,25,21,22,19,20,8,23,10,12,9,11,14,15,13,30,26,29,28,27,32,31/E:(2,3)(5,6)(13,14)(15,16)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;s14;s16;s17;;;s19;s20;s10;s15;s24;s11d14;s13s14s18;s19s20s23;s21s22s25;s12s15;d13;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:-9.5571,5.4884,0;-8.694,5.9934,0;-9.5571,4.4883,0;-7.822,5.4933,0;-8.6852,3.9883,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;-7.8132,4.4882,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4722,-.0024,0;-1.732,1.0007,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;-5.2151,3.9981,0;-6.0781,2.4932,0;-4.3432,3.4981,0;-5.2062,1.9932,0;-6.9457,3.9907,0;-2.5995,1.4982,0;-3.467,1.9957,0;2.6037,-.4989,0;3.4726,1.0054,0;-6.0782,3.4932,0;-4.3344,2.4932,0;-.8675,1.5032,0;2.5999,2.5124,0;-1.7292,.0007,0;-9.9909,5.7371,0;-8.6962,6.4934,0;-9.9898,4.2377,0;-7.3905,5.7458,0;-8.6852,3.4883,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-5.5383,4.3796,0;-4.8951,4.3824,0;-6.2482,2.023,0;-6.5706,2.5795,0;-4.1744,3.9688,0;-3.8502,3.4146,0;-4.8852,1.6099,0;-5.5272,1.6099,0;-6.697,4.4245,0;-7.1944,3.557,0;-2.8483,1.0644,0;-2.3508,1.9319,0;-3.7157,1.5619,0;-3.2182,2.4294,0;-.8689,2.0032,0;
Duplicates	CHEMBL5196827_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196827_p0.sdf