CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107260 (7736)

Formula C₂₁H₂₇N₇O₄

MW 441.49

InChIKey GOVHSKFWPFRYIM-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.13

logP -0.5457

PSA 133.29

MR 123.817

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.97894

PM7_Total_Energy_ev -5429.65528

PM7_Electronic_Energy_ev -44998.01715

PM7_Dipole_Debye 6.99858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 449.56

PM7_COSMO_Volue_cubic_ang 508.71

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.697

PM7_Global_Hardness_ev 4.3485

PM7_Global_Softness_ev 0.22996435552489364

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.087125

PM7_Electrophilicity_ev 2.656369121536162

OPENEYE_Name 3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-~{N}-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide

SMILES c1cnc(nc1)N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CCCC4

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCCC2)NCC(=O)N1CCN(CC1)c1ncccn1

InChI 1/C21H27N7O4/c29-17(6-9-28-16-5-2-1-4-15(16)19(31)25-21(28)32)24-14-18(30)26-10-12-27(13-11-26)20-22-7-3-8-23-20/h3,7-8H,1-2,4-6,9-14H2,(H,24,29)(H,25,31,32)/f/h24-25H

InChI_3D 1S/C21H27N7O4/c29-17(6-9-28-16-5-2-1-4-15(16)19(31)25-21(28)32)24-14-18(30)26-10-12-27(13-11-26)20-22-7-3-8-23-20/h3,7-8H,1-2,4-6,9-14H2,(H,24,29)(H,25,31,32)

AuxInfo 1/1/N:13,14,1,11,12,20,2,3,21,17,18,15,16,19,5,6,10,9,7,4,8,22,23,28,24,27,25,26,32,31,29,30/E:(7,8)(10,11)(12,13)(22,23)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;;;s5;s6;s11;s12s13;;;s15;s16;s9;s10;s20;s2d4;d3s4;s7s8;s4s15s16;s6s8s21;s9s17s18;s10s19;d7;d8;d9;d10;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s28;/rC:-3.5015,9.9957,0;-2.6339,10.5031,0;-3.4932,8.9957,0;-1.7581,9.0056,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7202,7.0099,0;2.5931,4.5123,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;-.0275,9.0127,0;-.8908,7.508,0;.8443,8.5125,0;-.019,7.0078,0;1.723,6.0099,0;2.5958,3.5123,0;2.5985,2.5123,0;-1.7579,10.0105,0;-2.6257,8.4982,0;3.4748,.0023,0;-.8907,8.5079,0;2.6012,1.5123,0;.8529,7.5076,0;1.7257,5.0099,0;2.6037,-1.4989,0;4.3394,1.5082,0;2.5849,7.5123,0;3.4577,5.0146,0;-3.9363,10.2426,0;-2.6382,11.0031,0;-3.9248,8.7433,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;-.3506,9.3942,0;.2925,9.3969,0;-1.061,7.0378,0;-1.3833,7.5943,0;1.0132,8.9831,0;1.3373,8.4289,0;.302,6.6244,0;-.3401,6.6245,0;2.223,6.0113,0;1.223,6.0086,0;3.0958,3.5137,0;2.0958,3.5109,0;3.0985,2.5137,0;2.0985,2.5109,0;3.9078,-.2477,0;1.2933,4.7588,0;

Duplicates CHEMBL107260

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107260.sdf

Formula	C₂₁H₂₇N₇O₄
MW	441.49
InChIKey	GOVHSKFWPFRYIM-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.13
logP	-0.5457
PSA	133.29
MR	123.817
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.97894
PM7_Total_Energy_ev	-5429.65528
PM7_Electronic_Energy_ev	-44998.01715
PM7_Dipole_Debye	6.99858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	449.56
PM7_COSMO_Volue_cubic_ang	508.71
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.697
PM7_Global_Hardness_ev	4.3485
PM7_Global_Softness_ev	0.22996435552489364
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.087125
PM7_Electrophilicity_ev	2.656369121536162
OPENEYE_Name	3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)-~{N}-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide
SMILES	c1cnc(nc1)N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CCCC4
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCCC2)NCC(=O)N1CCN(CC1)c1ncccn1
InChI	1/C21H27N7O4/c29-17(6-9-28-16-5-2-1-4-15(16)19(31)25-21(28)32)24-14-18(30)26-10-12-27(13-11-26)20-22-7-3-8-23-20/h3,7-8H,1-2,4-6,9-14H2,(H,24,29)(H,25,31,32)/f/h24-25H
InChI_3D	1S/C21H27N7O4/c29-17(6-9-28-16-5-2-1-4-15(16)19(31)25-21(28)32)24-14-18(30)26-10-12-27(13-11-26)20-22-7-3-8-23-20/h3,7-8H,1-2,4-6,9-14H2,(H,24,29)(H,25,31,32)
AuxInfo	1/1/N:13,14,1,11,12,20,2,3,21,17,18,15,16,19,5,6,10,9,7,4,8,22,23,28,24,27,25,26,32,31,29,30/E:(7,8)(10,11)(12,13)(22,23)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;;;s5;s6;s11;s12s13;;;s15;s16;s9;s10;s20;s2d4;d3s4;s7s8;s4s15s16;s6s8s21;s9s17s18;s10s19;d7;d8;d9;d10;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s28;/rC:-3.5015,9.9957,0;-2.6339,10.5031,0;-3.4932,8.9957,0;-1.7581,9.0056,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7202,7.0099,0;2.5931,4.5123,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;-.0275,9.0127,0;-.8908,7.508,0;.8443,8.5125,0;-.019,7.0078,0;1.723,6.0099,0;2.5958,3.5123,0;2.5985,2.5123,0;-1.7579,10.0105,0;-2.6257,8.4982,0;3.4748,.0023,0;-.8907,8.5079,0;2.6012,1.5123,0;.8529,7.5076,0;1.7257,5.0099,0;2.6037,-1.4989,0;4.3394,1.5082,0;2.5849,7.5123,0;3.4577,5.0146,0;-3.9363,10.2426,0;-2.6382,11.0031,0;-3.9248,8.7433,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;-.3506,9.3942,0;.2925,9.3969,0;-1.061,7.0378,0;-1.3833,7.5943,0;1.0132,8.9831,0;1.3373,8.4289,0;.302,6.6244,0;-.3401,6.6245,0;2.223,6.0113,0;1.223,6.0086,0;3.0958,3.5137,0;2.0958,3.5109,0;3.0985,2.5137,0;2.0985,2.5109,0;3.9078,-.2477,0;1.2933,4.7588,0;
Duplicates	CHEMBL107260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107260.sdf