CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109849_p0 (10615)

Formula C₁₇H₁₅ClN₄O

MW 326.78

InChIKey MOZIDBOJSUCARX-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.8693

PSA 86.52

MR 93.3048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.54165

PM7_Total_Energy_ev -3596.63684

PM7_Electronic_Energy_ev -25599.35348

PM7_Dipole_Debye 5.97195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 337.99

PM7_COSMO_Volue_cubic_ang 366.25

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 2.9310009492812585

OPENEYE_Name 2-[4-chloro-7-(4-methoxyphenyl)-1-isoquinolyl]guanidine

SMILES c1cc(cc2c1c(cnc2N=C(N)N)Cl)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1ccc2c(c1)c(ncc2Cl)N=C(N)N

InChI 1/C17H15ClN4O/c1-23-12-5-2-10(3-6-12)11-4-7-13-14(8-11)16(22-17(19)20)21-9-15(13)18/h2-9H,1H3,(H4,19,20,21,22)/f/h19-20H2

InChI_3D 1S/C17H15ClN4O/c1-23-12-5-2-10(3-6-12)11-4-7-13-14(8-11)16(22-17(19)20)21-9-15(13)18/h2-9H,1H3,(H4,19,20,21,22)

AuxInfo 1/1/N:17,3,4,2,5,6,1,7,8,11,12,13,9,10,14,15,16,23,20,21,18,19,22/E:(2,3)(5,6)(19,20)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s7d9;s3d4;s2d7s11;s5d6;d8s9;s10;;;s8d15;s15d16;s16;s16;s13s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s20;s20;s21;s21;/rC:.8707,-.4993,0;;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;-.8675,1.5063,0;0,1.0089,0;-2.6115,2.5064,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4829,3.01,0;-4.3436,2.5012,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3475,2.5074,0;3.4858,4.01,0;-3.479,3.0038,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;-1.7284,.5013,0;-.4349,2.757,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8707,2.0185,0;3.9121,-.2597,0;-4.0923,2.069,0;-4.5949,2.9335,0;-4.7758,2.25,0;4.346,2.0074,0;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;

Duplicates CHEMBL109849_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p0.sdf

Formula	C₁₇H₁₅ClN₄O
MW	326.78
InChIKey	MOZIDBOJSUCARX-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.8693
PSA	86.52
MR	93.3048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.54165
PM7_Total_Energy_ev	-3596.63684
PM7_Electronic_Energy_ev	-25599.35348
PM7_Dipole_Debye	5.97195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	337.99
PM7_COSMO_Volue_cubic_ang	366.25
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	2.9310009492812585
OPENEYE_Name	2-[4-chloro-7-(4-methoxyphenyl)-1-isoquinolyl]guanidine
SMILES	c1cc(cc2c1c(cnc2N=C(N)N)Cl)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1ccc2c(c1)c(ncc2Cl)N=C(N)N
InChI	1/C17H15ClN4O/c1-23-12-5-2-10(3-6-12)11-4-7-13-14(8-11)16(22-17(19)20)21-9-15(13)18/h2-9H,1H3,(H4,19,20,21,22)/f/h19-20H2
InChI_3D	1S/C17H15ClN4O/c1-23-12-5-2-10(3-6-12)11-4-7-13-14(8-11)16(22-17(19)20)21-9-15(13)18/h2-9H,1H3,(H4,19,20,21,22)
AuxInfo	1/1/N:17,3,4,2,5,6,1,7,8,11,12,13,9,10,14,15,16,23,20,21,18,19,22/E:(2,3)(5,6)(19,20)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s7d9;s3d4;s2d7s11;s5d6;d8s9;s10;;;s8d15;s15d16;s16;s16;s13s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s20;s20;s21;s21;/rC:.8707,-.4993,0;;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;-.8675,1.5063,0;0,1.0089,0;-2.6115,2.5064,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4829,3.01,0;-4.3436,2.5012,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3475,2.5074,0;3.4858,4.01,0;-3.479,3.0038,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;-1.7284,.5013,0;-.4349,2.757,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8707,2.0185,0;3.9121,-.2597,0;-4.0923,2.069,0;-4.5949,2.9335,0;-4.7758,2.25,0;4.346,2.0074,0;4.7812,2.7562,0;3.9195,4.2587,0;3.0535,4.2612,0;
Duplicates	CHEMBL109849_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p0.sdf