CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103543_t0 (3644)

Formula C₁₄H₁₀ClN₅O₂

MW 315.72

InChIKey KVSAPZRAGHZYBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 2.5889

PSA 85.17

MR 81.2412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.0585

PM7_Total_Energy_ev -3638.62083

PM7_Electronic_Energy_ev -24785.31032

PM7_Dipole_Debye 3.08814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 308.02

PM7_COSMO_Volue_cubic_ang 329.23

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.205

PM7_Global_Hardness_ev 3.6025

PM7_Global_Softness_ev 0.2775850104094379

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -0.900625

PM7_Electrophilicity_ev 3.5810298750867453

OPENEYE_Name ethyl 8-chloro-3,4,6,7,16-pentazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1,4,7,9,11,13,15-heptaene-5-carboxylate

SMILES c1ccc2c(c1)c-3c(nn4c(c3n2)[nH]nc4C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)c1n[nH]c2n1nc(Cl)c1c2nc2c1cccc2

InChI 1/C14H10ClN5O2/c1-2-22-14(21)13-18-17-12-10-9(11(15)19-20(12)13)7-5-3-4-6-8(7)16-10/h3-6,17H,2H2,1H3

InChI_3D 1S/C14H10ClN5O2/c1-2-22-14(21)13-18-17-12-10-9(11(15)19-20(12)13)7-5-3-4-6-8(7)16-10/h3-6,17H,2H2,1H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,9,6,7,10,8,11,12,22,15,18,17,16,19,20,21/rA:32nCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHH/rB:s1;d1;d2;s3;d5;s6;d7;s4s5;s6;;s11;;s13;s7d9;d10;d11;s8s17;s8s11s16;d12;s12s14;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;2.5827,-2.0685,0;3.4962,-2.4752,0;1,-1.7321,0;3.2872,-.4862,0;5.1143,-2.4752,0;6.0653,-2.1662,0;8.1753,-.57,0;7.2243,-.879,0;1.6691,-2.4752,0;4.2007,-.8929,0;4.8052,-3.4263,0;3.8052,-3.4263,0;4.3052,-1.8874,0;6.8085,-2.8353,0;6.2732,-1.188,0;3.1826,.5084,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;8.0208,-.0945,0;8.3298,-1.0455,0;8.6509,-.4155,0;7.3788,-1.3545,0;7.0698,-.4035,0;3.5113,-3.8308,0;

Duplicates CHEMBL103543_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103543_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103543_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103543_t0.sdf

Formula	C₁₄H₁₀ClN₅O₂
MW	315.72
InChIKey	KVSAPZRAGHZYBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	2.5889
PSA	85.17
MR	81.2412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.0585
PM7_Total_Energy_ev	-3638.62083
PM7_Electronic_Energy_ev	-24785.31032
PM7_Dipole_Debye	3.08814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	308.02
PM7_COSMO_Volue_cubic_ang	329.23
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.205
PM7_Global_Hardness_ev	3.6025
PM7_Global_Softness_ev	0.2775850104094379
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-0.900625
PM7_Electrophilicity_ev	3.5810298750867453
OPENEYE_Name	ethyl 8-chloro-3,4,6,7,16-pentazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1,4,7,9,11,13,15-heptaene-5-carboxylate
SMILES	c1ccc2c(c1)c-3c(nn4c(c3n2)[nH]nc4C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)c1n[nH]c2n1nc(Cl)c1c2nc2c1cccc2
InChI	1/C14H10ClN5O2/c1-2-22-14(21)13-18-17-12-10-9(11(15)19-20(12)13)7-5-3-4-6-8(7)16-10/h3-6,17H,2H2,1H3
InChI_3D	1S/C14H10ClN5O2/c1-2-22-14(21)13-18-17-12-10-9(11(15)19-20(12)13)7-5-3-4-6-8(7)16-10/h3-6,17H,2H2,1H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,9,6,7,10,8,11,12,22,15,18,17,16,19,20,21/rA:32nCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHH/rB:s1;d1;d2;s3;d5;s6;d7;s4s5;s6;;s11;;s13;s7d9;d10;d11;s8s17;s8s11s16;d12;s12s14;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;2.5827,-2.0685,0;3.4962,-2.4752,0;1,-1.7321,0;3.2872,-.4862,0;5.1143,-2.4752,0;6.0653,-2.1662,0;8.1753,-.57,0;7.2243,-.879,0;1.6691,-2.4752,0;4.2007,-.8929,0;4.8052,-3.4263,0;3.8052,-3.4263,0;4.3052,-1.8874,0;6.8085,-2.8353,0;6.2732,-1.188,0;3.1826,.5084,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;8.0208,-.0945,0;8.3298,-1.0455,0;8.6509,-.4155,0;7.3788,-1.3545,0;7.0698,-.4035,0;3.5113,-3.8308,0;
Duplicates	CHEMBL103543_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103543_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103543_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103543_t0.sdf