CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183395 (98209)

Formula C₁₆H₁₄ClN₅O₂

MW 343.77

InChIKey XWLXGVGQYZORMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.7307

PSA 73.14

MR 93.667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.81713

PM7_Total_Energy_ev -3939.5821

PM7_Electronic_Energy_ev -28484.00206

PM7_Dipole_Debye 3.63416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 330.61

PM7_COSMO_Volue_cubic_ang 370.24

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 3.6698209035017375

OPENEYE_Name 4-chloro-5-morpholino-2-quinoxalin-2-yl-pyridazin-3-one

SMILES c1ccc2c(c1)ncc(n2)n3c(=O)c(c(cn3)N4CCOCC4)Cl

Canonical_SMILES Clc1c(cnn(c1=O)c1cnc2c(n1)cccc2)N1CCOCC1

InChI 1/C16H14ClN5O2/c17-15-13(21-5-7-24-8-6-21)9-19-22(16(15)23)14-10-18-11-3-1-2-4-12(11)20-14/h1-4,9-10H,5-8H2

InChI_3D 1S/C16H14ClN5O2/c17-15-13(21-5-7-24-8-6-21)9-19-22(16(15)23)14-10-18-11-3-1-2-4-12(11)20-14/h1-4,9-10H,5-8H2

AuxInfo 1/0/N:1,2,3,4,13,14,15,16,9,5,6,7,10,8,11,12,24,17,19,18,21,20,22,23/E:(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;;s9;d10;s11;;;s13;s14;d5s6;s7d8;d9;s8s12s19;s10s13s14;d12;s15s16;s11;s1;s2;s3;s4;s5;s9;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;6.0844,-1.5089,0;6.0815,-2.5089,0;5.2168,-3.0112,0;4.3465,-2.5085,0;7.8122,-2.5066,0;6.9445,-4.009,0;8.6826,-3.0093,0;7.815,-4.5117,0;2.6012,.5067,0;2.6038,-1.5046,0;5.214,-1.0063,0;4.3408,-1.5036,0;6.9475,-3.009,0;3.4818,-3.0109,0;8.6884,-4.0144,0;5.2181,-4.0112,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.5178,-1.2596,0;7.4901,-2.1241,0;8.1332,-2.1233,0;6.773,-4.4787,0;6.4523,-3.9212,0;8.8528,-2.5391,0;9.1754,-3.0942,0;8.1348,-4.8961,0;7.4928,-4.8941,0;

Duplicates ChEBI183395

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183395.sdf

Formula	C₁₆H₁₄ClN₅O₂
MW	343.77
InChIKey	XWLXGVGQYZORMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.7307
PSA	73.14
MR	93.667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.81713
PM7_Total_Energy_ev	-3939.5821
PM7_Electronic_Energy_ev	-28484.00206
PM7_Dipole_Debye	3.63416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	330.61
PM7_COSMO_Volue_cubic_ang	370.24
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	3.6698209035017375
OPENEYE_Name	4-chloro-5-morpholino-2-quinoxalin-2-yl-pyridazin-3-one
SMILES	c1ccc2c(c1)ncc(n2)n3c(=O)c(c(cn3)N4CCOCC4)Cl
Canonical_SMILES	Clc1c(cnn(c1=O)c1cnc2c(n1)cccc2)N1CCOCC1
InChI	1/C16H14ClN5O2/c17-15-13(21-5-7-24-8-6-21)9-19-22(16(15)23)14-10-18-11-3-1-2-4-12(11)20-14/h1-4,9-10H,5-8H2
InChI_3D	1S/C16H14ClN5O2/c17-15-13(21-5-7-24-8-6-21)9-19-22(16(15)23)14-10-18-11-3-1-2-4-12(11)20-14/h1-4,9-10H,5-8H2
AuxInfo	1/0/N:1,2,3,4,13,14,15,16,9,5,6,7,10,8,11,12,24,17,19,18,21,20,22,23/E:(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;;s9;d10;s11;;;s13;s14;d5s6;s7d8;d9;s8s12s19;s10s13s14;d12;s15s16;s11;s1;s2;s3;s4;s5;s9;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;6.0844,-1.5089,0;6.0815,-2.5089,0;5.2168,-3.0112,0;4.3465,-2.5085,0;7.8122,-2.5066,0;6.9445,-4.009,0;8.6826,-3.0093,0;7.815,-4.5117,0;2.6012,.5067,0;2.6038,-1.5046,0;5.214,-1.0063,0;4.3408,-1.5036,0;6.9475,-3.009,0;3.4818,-3.0109,0;8.6884,-4.0144,0;5.2181,-4.0112,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.5178,-1.2596,0;7.4901,-2.1241,0;8.1332,-2.1233,0;6.773,-4.4787,0;6.4523,-3.9212,0;8.8528,-2.5391,0;9.1754,-3.0942,0;8.1348,-4.8961,0;7.4928,-4.8941,0;
Duplicates	ChEBI183395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183395.sdf