CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109849_p7 (10616)

Formula C₁₇H₁₆ClN₄O

MW 327.79

InChIKey MOZIDBOJSUCARX-RHSPHXKFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 5.0835

PSA 98.01

MR 94.2675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.49848

PM7_Total_Energy_ev -3603.69826

PM7_Electronic_Energy_ev -26428.22982

PM7_Dipole_Debye 11.70143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.36

PM7_LUMO_Energy_ev -4.8

PM7_COSMO_Area_square_ang 336.17

PM7_COSMO_Volue_cubic_ang 371.98

PM7_Electron_Affinity_ev 4.8

PM7_Ionization_Energy_ev 11.36

PM7_Energy_Gap_ev 6.56

PM7_Global_Hardness_ev 3.28

PM7_Global_Softness_ev 0.3048780487804878

PM7_Chemical_Potential_ev -8.08

PM7_Electronigativity_ev 8.08

PM7_Back_Donation_Energy_ev -0.82

PM7_Electrophilicity_ev 9.95219512195122

OPENEYE_Name [4-chloro-7-(4-methoxyphenyl)-1-isoquinolyl]-(diaminomethylene)ammonium

SMILES c1cc(cc2c1c(cnc2[NH+]=C(N)N)Cl)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1ccc2c(c1)c(ncc2Cl)[NH]=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)/p+1/fC17H16ClN4O/h22H,19-20H2/q+1

InChI_3D 1S/C17H16ClN4O/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/h2-9,22H,19-20H2,1H3

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:39nCCCCCCCCCCCCCCCCCNN+NNOClHHHHHHHHHHHHHHHH/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;s19;/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;2.1831,2.7638,0;

Duplicates CHEMBL109849_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p7.sdf

Formula	C₁₇H₁₆ClN₄O
MW	327.79
InChIKey	MOZIDBOJSUCARX-RHSPHXKFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	5.0835
PSA	98.01
MR	94.2675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.49848
PM7_Total_Energy_ev	-3603.69826
PM7_Electronic_Energy_ev	-26428.22982
PM7_Dipole_Debye	11.70143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.36
PM7_LUMO_Energy_ev	-4.8
PM7_COSMO_Area_square_ang	336.17
PM7_COSMO_Volue_cubic_ang	371.98
PM7_Electron_Affinity_ev	4.8
PM7_Ionization_Energy_ev	11.36
PM7_Energy_Gap_ev	6.56
PM7_Global_Hardness_ev	3.28
PM7_Global_Softness_ev	0.3048780487804878
PM7_Chemical_Potential_ev	-8.08
PM7_Electronigativity_ev	8.08
PM7_Back_Donation_Energy_ev	-0.82
PM7_Electrophilicity_ev	9.95219512195122
OPENEYE_Name	[4-chloro-7-(4-methoxyphenyl)-1-isoquinolyl]-(diaminomethylene)ammonium
SMILES	c1cc(cc2c1c(cnc2[NH+]=C(N)N)Cl)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1ccc2c(c1)c(ncc2Cl)[NH]=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)/p+1/fC17H16ClN4O/h22H,19-20H2/q+1
InChI_3D	1S/C17H16ClN4O/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/h2-9,22H,19-20H2,1H3
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:39nCCCCCCCCCCCCCCCCCNN+NNOClHHHHHHHHHHHHHHHH/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;s19;/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;2.1831,2.7638,0;
Duplicates	CHEMBL109849_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109849_p7.sdf