CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110046_t0 (10831)

Formula C₂₃H₂₀N₄O₃

MW 400.44

InChIKey RVSRBXPZAIWRSK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

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 3.04

logP 5.7316

PSA 90.81

MR 115.526

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.90304

PM7_Total_Energy_ev -4720.75528

PM7_Electronic_Energy_ev -40284.31281

PM7_Dipole_Debye 9.31391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 384.87

PM7_COSMO_Volue_cubic_ang 488.11

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 3.220647225806452

OPENEYE_Name ~{N}-(1~{H}-imidazol-4-ylmethyl)-~{N}-[(4-nitrophenyl)methyl]-3-phenoxy-aniline

SMILES c1ccc(cc1)Oc2cccc(c2)N(Cc3ccc(cc3)[N+](=O)[O-])Cc4c[nH]cn4

Canonical_SMILES O[N](=O)c1ccc(cc1)CN(c1cccc(c1)Oc1ccccc1)Cc1nc[nH]c1

InChI 1/C23H20N4O3/c28-27(29)20-11-9-18(10-12-20)15-26(16-19-14-24-17-25-19)21-5-4-8-23(13-21)30-22-6-2-1-3-7-22/h1-14,17H,15-16H2,(H,24,25)/f/h24H

InChI_3D 1S/C23H21N4O3/c28-27(29)20-11-9-18(10-12-20)15-26(16-19-14-24-17-25-19)21-5-4-8-23(13-21)30-22-6-2-1-3-7-22/h1-14,17H,15-16H2,(H,24,25)(H,28,29)

AuxInfo 1/1/N:1,2,3,4,7,10,11,12,5,6,8,9,13,14,22,23,15,16,21,18,17,19,20,25,24,26,27,28,29,30/E:(2,3)(6,7)(9,10)(11,12)(28,29)/F:m/E:m/CRV:27.5/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;s4;;;;s5d6;s7d13;s8d9;d10s11;d12s13;d14;s16;s21;d15s21;s14s15;s17s22s23;s18;s27;d27;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s25;/rC:-4.6753,-6.318,0;-4.09,-5.5071,0;-4.2711,-7.2327,0;.9381,-4.5021,0;-3.4465,-3.1666,0;-3.2629,-1.4414,0;.5286,-3.5898,0;-4.4461,-3.0602,0;-4.2624,-1.335,0;-3.0903,-5.6121,0;-3.2714,-7.3376,0;.3473,-5.3154,0;-1.0564,-4.2958,0;;1.6196,0,0;-2.86,-2.3567,0;-.4657,-3.4825,0;-4.8591,-2.1439,0;-2.6759,-6.5278,0;-.6529,-5.2163,0;.3065,-.9519,0;-1.8656,-2.4625,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;-5.8535,-2.038,0;-6.4423,-2.8463,0;-6.259,-1.1239,0;-1.6814,-6.6323,0;-5.1726,-6.2657,0;-4.294,-5.0507,0;-4.5655,-7.6368,0;1.4354,-4.5536,0;-3.2431,-3.6234,0;-2.9678,-1.0377,0;.8224,-3.1852,0;-4.7393,-3.4652,0;-4.4638,-.8774,0;-2.7976,-5.2067,0;-3.0693,-7.7949,0;.5521,-5.7715,0;-1.5535,-4.2421,0;-.4756,.1543,0;2.0953,.1539,0;-1.8127,-1.9653,0;-1.9185,-2.9597,0;.1218,-2.0546,0;-.6865,-1.4657,0;.8064,1.0907,0;

Duplicates CHEMBL110046_t0;CHEMBL110046_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110046_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110046_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110046_t0.sdf

Formula	C₂₃H₂₀N₄O₃
MW	400.44
InChIKey	RVSRBXPZAIWRSK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
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	3.04
logP	5.7316
PSA	90.81
MR	115.526
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.90304
PM7_Total_Energy_ev	-4720.75528
PM7_Electronic_Energy_ev	-40284.31281
PM7_Dipole_Debye	9.31391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	384.87
PM7_COSMO_Volue_cubic_ang	488.11
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	3.220647225806452
OPENEYE_Name	~{N}-(1~{H}-imidazol-4-ylmethyl)-~{N}-[(4-nitrophenyl)methyl]-3-phenoxy-aniline
SMILES	c1ccc(cc1)Oc2cccc(c2)N(Cc3ccc(cc3)[N+](=O)[O-])Cc4c[nH]cn4
Canonical_SMILES	O[N](=O)c1ccc(cc1)CN(c1cccc(c1)Oc1ccccc1)Cc1nc[nH]c1
InChI	1/C23H20N4O3/c28-27(29)20-11-9-18(10-12-20)15-26(16-19-14-24-17-25-19)21-5-4-8-23(13-21)30-22-6-2-1-3-7-22/h1-14,17H,15-16H2,(H,24,25)/f/h24H
InChI_3D	1S/C23H21N4O3/c28-27(29)20-11-9-18(10-12-20)15-26(16-19-14-24-17-25-19)21-5-4-8-23(13-21)30-22-6-2-1-3-7-22/h1-14,17H,15-16H2,(H,24,25)(H,28,29)
AuxInfo	1/1/N:1,2,3,4,7,10,11,12,5,6,8,9,13,14,22,23,15,16,21,18,17,19,20,25,24,26,27,28,29,30/E:(2,3)(6,7)(9,10)(11,12)(28,29)/F:m/E:m/CRV:27.5/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;s4;;;;s5d6;s7d13;s8d9;d10s11;d12s13;d14;s16;s21;d15s21;s14s15;s17s22s23;s18;s27;d27;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s25;/rC:-4.6753,-6.318,0;-4.09,-5.5071,0;-4.2711,-7.2327,0;.9381,-4.5021,0;-3.4465,-3.1666,0;-3.2629,-1.4414,0;.5286,-3.5898,0;-4.4461,-3.0602,0;-4.2624,-1.335,0;-3.0903,-5.6121,0;-3.2714,-7.3376,0;.3473,-5.3154,0;-1.0564,-4.2958,0;;1.6196,0,0;-2.86,-2.3567,0;-.4657,-3.4825,0;-4.8591,-2.1439,0;-2.6759,-6.5278,0;-.6529,-5.2163,0;.3065,-.9519,0;-1.8656,-2.4625,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;-5.8535,-2.038,0;-6.4423,-2.8463,0;-6.259,-1.1239,0;-1.6814,-6.6323,0;-5.1726,-6.2657,0;-4.294,-5.0507,0;-4.5655,-7.6368,0;1.4354,-4.5536,0;-3.2431,-3.6234,0;-2.9678,-1.0377,0;.8224,-3.1852,0;-4.7393,-3.4652,0;-4.4638,-.8774,0;-2.7976,-5.2067,0;-3.0693,-7.7949,0;.5521,-5.7715,0;-1.5535,-4.2421,0;-.4756,.1543,0;2.0953,.1539,0;-1.8127,-1.9653,0;-1.9185,-2.9597,0;.1218,-2.0546,0;-.6865,-1.4657,0;.8064,1.0907,0;
Duplicates	CHEMBL110046_t0;CHEMBL110046_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110046_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110046_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110046_t0.sdf