CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103487 (3590)

Formula C₂₅H₂₃N₅O₂

MW 425.49

InChIKey OCYUAKZKASVRCA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.8521

PSA 70.59

MR 131.73

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.21766

PM7_Total_Energy_ev -4901.17039

PM7_Electronic_Energy_ev -41190.80224

PM7_Dipole_Debye 3.48428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 439.65

PM7_COSMO_Volue_cubic_ang 501.62

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.354

PM7_Global_Hardness_ev 3.677

PM7_Global_Softness_ev 0.27196083763937995

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -0.91925

PM7_Electrophilicity_ev 3.307672559151482

OPENEYE_Name ~{N}-(4-phenoxyphenyl)-4-quinazolin-4-yl-piperazine-1-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccccc5ncn4

Canonical_SMILES O=C(N1CCN(CC1)c1ncnc2c1cccc2)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C25H23N5O2/c31-25(28-19-10-12-21(13-11-19)32-20-6-2-1-3-7-20)30-16-14-29(15-17-30)24-22-8-4-5-9-23(22)26-18-27-24/h1-13,18H,14-17H2,(H,28,31)/f/h28H

InChI_3D 1S/C25H23N5O2/c31-25(28-19-10-12-21(13-11-19)32-20-6-2-1-3-7-20)30-16-14-29(15-17-30)24-22-8-4-5-9-23(22)26-18-27-24/h1-13,18H,14-17H2,(H,28,31)

AuxInfo 1/1/N:1,4,5,2,3,10,11,6,7,8,9,12,13,22,23,24,25,14,17,18,19,15,16,20,21,26,27,30,28,29,31,32/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;;d6;d7s15;s8d9;d10s11;s12d13;s15;;;;s22;s23;d14s16;s14d20;s20s22s23;s21s24s25;s17s21;d21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:.2124,-11.6495,0;;0,1.0056,0;.2095,-10.6495,0;1.0769,-12.1521,0;.8679,-.4977,0;.8679,1.5135,0;4.3368,-7.2567,0;2.6018,-7.2566,0;1.0801,-10.147,0;1.9475,-11.6496,0;4.3367,-8.2619,0;2.6017,-8.2618,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-9.7696,0;-.2207,-11.8995,0;-.4326,-.2506,0;-.4337,1.2543,0;-.2238,-10.4001,0;1.0762,-12.6521,0;.8677,-.9977,0;.8679,2.0135,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;3.9025,-5.5092,0;

Duplicates CHEMBL103487

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103487.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103487.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103487.sdf

Formula	C₂₅H₂₃N₅O₂
MW	425.49
InChIKey	OCYUAKZKASVRCA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.8521
PSA	70.59
MR	131.73
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.21766
PM7_Total_Energy_ev	-4901.17039
PM7_Electronic_Energy_ev	-41190.80224
PM7_Dipole_Debye	3.48428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	439.65
PM7_COSMO_Volue_cubic_ang	501.62
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.354
PM7_Global_Hardness_ev	3.677
PM7_Global_Softness_ev	0.27196083763937995
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-0.91925
PM7_Electrophilicity_ev	3.307672559151482
OPENEYE_Name	~{N}-(4-phenoxyphenyl)-4-quinazolin-4-yl-piperazine-1-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccccc5ncn4
Canonical_SMILES	O=C(N1CCN(CC1)c1ncnc2c1cccc2)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C25H23N5O2/c31-25(28-19-10-12-21(13-11-19)32-20-6-2-1-3-7-20)30-16-14-29(15-17-30)24-22-8-4-5-9-23(22)26-18-27-24/h1-13,18H,14-17H2,(H,28,31)/f/h28H
InChI_3D	1S/C25H23N5O2/c31-25(28-19-10-12-21(13-11-19)32-20-6-2-1-3-7-20)30-16-14-29(15-17-30)24-22-8-4-5-9-23(22)26-18-27-24/h1-13,18H,14-17H2,(H,28,31)
AuxInfo	1/1/N:1,4,5,2,3,10,11,6,7,8,9,12,13,22,23,24,25,14,17,18,19,15,16,20,21,26,27,30,28,29,31,32/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;;d6;d7s15;s8d9;d10s11;s12d13;s15;;;;s22;s23;d14s16;s14d20;s20s22s23;s21s24s25;s17s21;d21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:.2124,-11.6495,0;;0,1.0056,0;.2095,-10.6495,0;1.0769,-12.1521,0;.8679,-.4977,0;.8679,1.5135,0;4.3368,-7.2567,0;2.6018,-7.2566,0;1.0801,-10.147,0;1.9475,-11.6496,0;4.3367,-8.2619,0;2.6017,-8.2618,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4693,-6.7592,0;1.9535,-10.6445,0;3.4692,-8.7696,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-9.7696,0;-.2207,-11.8995,0;-.4326,-.2506,0;-.4337,1.2543,0;-.2238,-10.4001,0;1.0762,-12.6521,0;.8677,-.9977,0;.8679,2.0135,0;4.7695,-7.0061,0;2.1692,-7.0059,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;3.9025,-5.5092,0;
Duplicates	CHEMBL103487
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103487.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103487.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103487.sdf