CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100804_t0 (848)

Formula C₂₅H₂₂N₆O₄

MW 470.49

InChIKey HNFOSLHDXLGYAL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 5.1749

PSA 120.25

MR 138.971

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.34381

PM7_Total_Energy_ev -5661.44535

PM7_Electronic_Energy_ev -47375.90899

PM7_Dipole_Debye 4.69376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -2.132

PM7_COSMO_Area_square_ang 467.54

PM7_COSMO_Volue_cubic_ang 532.62

PM7_Electron_Affinity_ev 2.132

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 6.611

PM7_Global_Hardness_ev 3.3055

PM7_Global_Softness_ev 0.3025260928755105

PM7_Chemical_Potential_ev -5.4375

PM7_Electronigativity_ev 5.4375

PM7_Back_Donation_Energy_ev -0.826375

PM7_Electrophilicity_ev 4.472304681591288

OPENEYE_Name 4-(7-nitroquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccc(cc5ncn4)[N+](=O)[O-]

Canonical_SMILES O=C(N1CCN(CC1)c1ncnc2c1ccc(c2)[N](=O)O)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C25H22N6O4/c32-25(28-18-6-9-21(10-7-18)35-20-4-2-1-3-5-20)30-14-12-29(13-15-30)24-22-11-8-19(31(33)34)16-23(22)26-17-27-24/h1-11,16-17H,12-15H2,(H,28,32)/f/h28H

InChI_3D 1S/C25H23N6O4/c32-25(28-18-6-9-21(10-7-18)35-20-4-2-1-3-5-20)30-14-12-29(13-15-30)24-22-11-8-19(31(33)34)16-23(22)26-17-27-24/h1-11,16-17H,12-15H2,(H,28,32)(H,33,34)

AuxInfo 1/1/N:1,2,3,8,9,5,6,7,10,11,4,22,23,24,25,12,13,16,17,18,19,14,15,20,21,26,27,30,28,29,31,33,32,34,35/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(33,34)/F:m/E:m/CRV:31.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;;;s4;s12d14;s5d6;s7d12;d8s9;s10d11;s14;;;;s22;s23;d13s15;s13d20;s20s22s23;s21s24s25;s16s21;s17;s31;d21;d31;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;.8679,-.4977,0;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;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4693,-6.7592,0;0,1.0056,0;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;-.8675,1.5031,0;-1.732,1.0005,0;1.7374,-5.759,0;-.8704,2.5031,0;3.4691,-9.7696,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;.8677,-.9977,0;4.7695,-7.0061,0;2.1692,-7.0059,0;-.4326,-.2506,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;.8679,2.0135,0;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 CHEMBL100804_t0;CHEMBL100804_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100804_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100804_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100804_t0.sdf

Formula	C₂₅H₂₂N₆O₄
MW	470.49
InChIKey	HNFOSLHDXLGYAL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	5.1749
PSA	120.25
MR	138.971
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.34381
PM7_Total_Energy_ev	-5661.44535
PM7_Electronic_Energy_ev	-47375.90899
PM7_Dipole_Debye	4.69376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-2.132
PM7_COSMO_Area_square_ang	467.54
PM7_COSMO_Volue_cubic_ang	532.62
PM7_Electron_Affinity_ev	2.132
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	6.611
PM7_Global_Hardness_ev	3.3055
PM7_Global_Softness_ev	0.3025260928755105
PM7_Chemical_Potential_ev	-5.4375
PM7_Electronigativity_ev	5.4375
PM7_Back_Donation_Energy_ev	-0.826375
PM7_Electrophilicity_ev	4.472304681591288
OPENEYE_Name	4-(7-nitroquinazolin-4-yl)-~{N}-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)N3CCN(CC3)c4c5ccc(cc5ncn4)[N+](=O)[O-]
Canonical_SMILES	O=C(N1CCN(CC1)c1ncnc2c1ccc(c2)[N](=O)O)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C25H22N6O4/c32-25(28-18-6-9-21(10-7-18)35-20-4-2-1-3-5-20)30-14-12-29(13-15-30)24-22-11-8-19(31(33)34)16-23(22)26-17-27-24/h1-11,16-17H,12-15H2,(H,28,32)/f/h28H
InChI_3D	1S/C25H23N6O4/c32-25(28-18-6-9-21(10-7-18)35-20-4-2-1-3-5-20)30-14-12-29(13-15-30)24-22-11-8-19(31(33)34)16-23(22)26-17-27-24/h1-11,16-17H,12-15H2,(H,28,32)(H,33,34)
AuxInfo	1/1/N:1,2,3,8,9,5,6,7,10,11,4,22,23,24,25,12,13,16,17,18,19,14,15,20,21,26,27,30,28,29,31,33,32,34,35/E:(2,3)(4,5)(6,7)(9,10)(12,13)(14,15)(33,34)/F:m/E:m/CRV:31.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;;;s4;s12d14;s5d6;s7d12;d8s9;s10d11;s14;;;;s22;s23;d13s15;s13d20;s20s22s23;s21s24s25;s16s21;s17;s31;d21;d31;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:.2124,-11.6495,0;.2095,-10.6495,0;1.0769,-12.1521,0;.8679,-.4977,0;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;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4693,-6.7592,0;0,1.0056,0;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;-.8675,1.5031,0;-1.732,1.0005,0;1.7374,-5.759,0;-.8704,2.5031,0;3.4691,-9.7696,0;-.2207,-11.8995,0;-.2238,-10.4001,0;1.0762,-12.6521,0;.8677,-.9977,0;4.7695,-7.0061,0;2.1692,-7.0059,0;-.4326,-.2506,0;1.0787,-9.647,0;2.3798,-11.9009,0;4.7705,-8.5107,0;2.168,-8.5105,0;.8679,2.0135,0;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	CHEMBL100804_t0;CHEMBL100804_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100804_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100804_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100804_t0.sdf