CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103702 (3813)

Formula C₂₆H₂₅N₅O₂

MW 439.52

InChIKey NLPNIUVVCDHSBA-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

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 3.64

logP 5.1605

PSA 70.59

MR 136.696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.09093

PM7_Total_Energy_ev -5051.21859

PM7_Electronic_Energy_ev -44064.87634

PM7_Dipole_Debye 4.70736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 448.91

PM7_COSMO_Volue_cubic_ang 523.49

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 3.25311156996587

OPENEYE_Name 4-(5-methylquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5c(cccc5ncn4)C

Canonical_SMILES O=C(N1CCN(CC1)c1ncnc2c1c(C)ccc2)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C26H25N5O2/c1-19-6-5-9-23-24(19)25(28-18-27-23)30-14-16-31(17-15-30)26(32)29-20-10-12-22(13-11-20)33-21-7-3-2-4-8-21/h2-13,18H,14-17H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C26H25N5O2/c1-19-6-5-9-23-24(19)25(28-18-27-23)30-14-16-31(17-15-30)26(32)29-20-10-12-22(13-11-20)33-21-7-3-2-4-8-21/h2-13,18H,14-17H2,1H3,(H,29,32)

AuxInfo 1/1/N:26,1,2,3,4,5,9,10,6,7,8,11,12,22,23,24,25,13,15,17,18,19,16,14,20,21,27,28,31,29,30,32,33/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;;s2;d3;d7;s8;;;s5d14;d6s14;s7d8;d9s10;s11d12;s14;;;;s22;s23;s15;d13s16;s13d20;s20s22s23;s21s24s25;s17s21;d21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s31;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;0,1.0056,0;;.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;.8679,-.4977,0;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;.8676,-1.4977,0;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;-.2238,-10.4001,0;1.0762,-12.6521,0;-.4337,1.2543,0;-.4326,-.2506,0;.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;1.3676,-1.4979,0;.3676,-1.4975,0;.8674,-1.9977,0;3.9025,-5.5092,0;

Duplicates CHEMBL103702

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103702.sdf

Formula	C₂₆H₂₅N₅O₂
MW	439.52
InChIKey	NLPNIUVVCDHSBA-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
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	3.64
logP	5.1605
PSA	70.59
MR	136.696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.09093
PM7_Total_Energy_ev	-5051.21859
PM7_Electronic_Energy_ev	-44064.87634
PM7_Dipole_Debye	4.70736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	448.91
PM7_COSMO_Volue_cubic_ang	523.49
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	3.25311156996587
OPENEYE_Name	4-(5-methylquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5c(cccc5ncn4)C
Canonical_SMILES	O=C(N1CCN(CC1)c1ncnc2c1c(C)ccc2)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C26H25N5O2/c1-19-6-5-9-23-24(19)25(28-18-27-23)30-14-16-31(17-15-30)26(32)29-20-10-12-22(13-11-20)33-21-7-3-2-4-8-21/h2-13,18H,14-17H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C26H25N5O2/c1-19-6-5-9-23-24(19)25(28-18-27-23)30-14-16-31(17-15-30)26(32)29-20-10-12-22(13-11-20)33-21-7-3-2-4-8-21/h2-13,18H,14-17H2,1H3,(H,29,32)
AuxInfo	1/1/N:26,1,2,3,4,5,9,10,6,7,8,11,12,22,23,24,25,13,15,17,18,19,16,14,20,21,27,28,31,29,30,32,33/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;;s2;d3;d7;s8;;;s5d14;d6s14;s7d8;d9s10;s11d12;s14;;;;s22;s23;s15;d13s16;s13d20;s20s22s23;s21s24s25;s17s21;d21;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s31;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;0,1.0056,0;;.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;.8679,-.4977,0;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;.8676,-1.4977,0;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;-.2238,-10.4001,0;1.0762,-12.6521,0;-.4337,1.2543,0;-.4326,-.2506,0;.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;1.3676,-1.4979,0;.3676,-1.4975,0;.8674,-1.9977,0;3.9025,-5.5092,0;
Duplicates	CHEMBL103702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103702.sdf