CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190503 (2532738)

Formula C₂₈H₂₅ClN₄O

MW 468.98

InChIKey VXQKWFKKPLXVIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 6.9664

PSA 51.44

MR 140.663

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.87163

PM7_Total_Energy_ev -5081.4144

PM7_Electronic_Energy_ev -46360.52738

PM7_Dipole_Debye 2.92062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.83

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 475.84

PM7_COSMO_Volue_cubic_ang 553.2

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 7.83

PM7_Energy_Gap_ev 6.636

PM7_Global_Hardness_ev 3.318

PM7_Global_Softness_ev 0.3013863773357444

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -0.8295

PM7_Electrophilicity_ev 3.067833634719711

OPENEYE_Name (3~{E})-5-(4-chlorophenyl)-3-isopropylimino-~{N}-(4-methoxyphenyl)phenazin-2-amine

SMILES c1ccc2c(c1)nc-3cc(c(=NC(C)C)cc3n2c4ccc(cc4)Cl)Nc5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)Nc1cc2nc3ccccc3n(c2c/c/1=NC(C)C)c1ccc(cc1)Cl

InChI 1/C28H25ClN4O/c1-18(2)30-25-17-28-26(16-24(25)31-20-10-14-22(34-3)15-11-20)32-23-6-4-5-7-27(23)33(28)21-12-8-19(29)9-13-21/h4-18,31H,1-3H3

InChI_3D 1S/C28H25ClN4O/c1-18(2)30-25-17-28-26(16-24(25)31-20-10-14-22(34-3)15-11-20)32-23-6-4-5-7-27(23)33(28)21-12-8-19(29)9-13-21/h4-18,31H,1-3H3/b30-25+

AuxInfo 1/0/N:25,26,27,1,2,3,4,11,12,7,8,5,6,9,10,20,19,28,18,16,14,17,13,22,24,23,15,21,34,30,32,29,31,33/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d7;s8;d5;s6;d3;s5d6;d4s13;s7d8;s9d10;s11d12;;;d19;d20;s20s21;s19s22;;;;s25s26;s13d23;w24s28;s14s15s21;s16s22;s17s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s32;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7277,3.7575,0;3.4627,3.7621,0;6.9466,-2.7489,0;5.2116,-2.7472,0;6.9456,-3.7541,0;5.2106,-3.7524,0;1.725,4.7627,0;3.46,4.7673,0;1.7371,0,0;2.5965,3.2623,0;1.7358,1.0056,0;6.0796,-2.2506,0;6.0776,-4.261,0;2.5912,5.2727,0;4.3415,1.5149,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2158,.0003,0;3.4738,-.0003,0;5.2154,1.0084,0;7.0824,2.5072,0;5.0824,2.5085,0;6.9421,-5.7618,0;6.0824,2.5078,0;2.6038,-.4989,0;6.0817,1.5078,0;2.6012,1.5123,0;6.0813,-.5006,0;6.0766,-5.261,0;2.5885,6.2727,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;1.2957,3.5057,0;3.896,3.5126,0;7.3795,-2.4987,0;4.7792,-2.4961,0;7.3791,-4.0033,0;4.7766,-4.0007,0;1.2906,5.0102,0;3.8931,5.0172,0;4.3406,2.0149,0;4.3417,-1.0013,0;7.0827,3.0072,0;7.0821,2.0072,0;7.5824,2.5069,0;5.0821,2.0085,0;5.0827,3.0085,0;4.5824,2.5088,0;7.1926,-5.3291,0;6.6917,-6.1946,0;7.3749,-6.0122,0;6.0827,3.0078,0;6.5146,-.251,0;

Duplicates CHEMBL5190503

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190503.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190503.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190503.sdf

Formula	C₂₈H₂₅ClN₄O
MW	468.98
InChIKey	VXQKWFKKPLXVIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	6.9664
PSA	51.44
MR	140.663
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.87163
PM7_Total_Energy_ev	-5081.4144
PM7_Electronic_Energy_ev	-46360.52738
PM7_Dipole_Debye	2.92062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.83
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	475.84
PM7_COSMO_Volue_cubic_ang	553.2
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	7.83
PM7_Energy_Gap_ev	6.636
PM7_Global_Hardness_ev	3.318
PM7_Global_Softness_ev	0.3013863773357444
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-0.8295
PM7_Electrophilicity_ev	3.067833634719711
OPENEYE_Name	(3~{E})-5-(4-chlorophenyl)-3-isopropylimino-~{N}-(4-methoxyphenyl)phenazin-2-amine
SMILES	c1ccc2c(c1)nc-3cc(c(=NC(C)C)cc3n2c4ccc(cc4)Cl)Nc5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)Nc1cc2nc3ccccc3n(c2c/c/1=NC(C)C)c1ccc(cc1)Cl
InChI	1/C28H25ClN4O/c1-18(2)30-25-17-28-26(16-24(25)31-20-10-14-22(34-3)15-11-20)32-23-6-4-5-7-27(23)33(28)21-12-8-19(29)9-13-21/h4-18,31H,1-3H3
InChI_3D	1S/C28H25ClN4O/c1-18(2)30-25-17-28-26(16-24(25)31-20-10-14-22(34-3)15-11-20)32-23-6-4-5-7-27(23)33(28)21-12-8-19(29)9-13-21/h4-18,31H,1-3H3/b30-25+
AuxInfo	1/0/N:25,26,27,1,2,3,4,11,12,7,8,5,6,9,10,20,19,28,18,16,14,17,13,22,24,23,15,21,34,30,32,29,31,33/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d7;s8;d5;s6;d3;s5d6;d4s13;s7d8;s9d10;s11d12;;;d19;d20;s20s21;s19s22;;;;s25s26;s13d23;w24s28;s14s15s21;s16s22;s17s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s32;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7277,3.7575,0;3.4627,3.7621,0;6.9466,-2.7489,0;5.2116,-2.7472,0;6.9456,-3.7541,0;5.2106,-3.7524,0;1.725,4.7627,0;3.46,4.7673,0;1.7371,0,0;2.5965,3.2623,0;1.7358,1.0056,0;6.0796,-2.2506,0;6.0776,-4.261,0;2.5912,5.2727,0;4.3415,1.5149,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2158,.0003,0;3.4738,-.0003,0;5.2154,1.0084,0;7.0824,2.5072,0;5.0824,2.5085,0;6.9421,-5.7618,0;6.0824,2.5078,0;2.6038,-.4989,0;6.0817,1.5078,0;2.6012,1.5123,0;6.0813,-.5006,0;6.0766,-5.261,0;2.5885,6.2727,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;1.2957,3.5057,0;3.896,3.5126,0;7.3795,-2.4987,0;4.7792,-2.4961,0;7.3791,-4.0033,0;4.7766,-4.0007,0;1.2906,5.0102,0;3.8931,5.0172,0;4.3406,2.0149,0;4.3417,-1.0013,0;7.0827,3.0072,0;7.0821,2.0072,0;7.5824,2.5069,0;5.0821,2.0085,0;5.0827,3.0085,0;4.5824,2.5088,0;7.1926,-5.3291,0;6.6917,-6.1946,0;7.3749,-6.0122,0;6.0827,3.0078,0;6.5146,-.251,0;
Duplicates	CHEMBL5190503
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190503.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190503.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190503.sdf