CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109274_p7 (9959)

Formula C₁₇H₁₆ClN₄

MW 311.79

InChIKey CHWRGRHMWONZIO-MDMPVZQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 5.3833

PSA 88.78

MR 92.7415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.81462

PM7_Total_Energy_ev -3308.92634

PM7_Electronic_Energy_ev -24411.40442

PM7_Dipole_Debye 12.05362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.771

PM7_LUMO_Energy_ev -4.815

PM7_COSMO_Area_square_ang 325.91

PM7_COSMO_Volue_cubic_ang 360.14

PM7_Electron_Affinity_ev 4.815

PM7_Ionization_Energy_ev 11.771

PM7_Energy_Gap_ev 6.956

PM7_Global_Hardness_ev 3.478

PM7_Global_Softness_ev 0.2875215641173088

PM7_Chemical_Potential_ev -8.293

PM7_Electronigativity_ev 8.293

PM7_Back_Donation_Energy_ev -0.8695

PM7_Electrophilicity_ev 9.886982317423806

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

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

Canonical_SMILES Cc1ccc(cc1)c1ccc2c(c1)c(ncc2Cl)[NH]=C(N)N

InChI 1/C17H15ClN4/c1-10-2-4-11(5-3-10)12-6-7-13-14(8-12)16(22-17(19)20)21-9-15(13)18/h2-9H,1H3,(H4,19,20,21,22)/p+1/fC17H16ClN4/h22H,19-20H2/q+1

InChI_3D 1S/C17H16ClN4/c1-10-2-4-11(5-3-10)12-6-7-13-14(8-12)16(22-17(19)20)21-9-15(13)18/h2-9,22H,19-20H2,1H3

AuxInfo 1/1/N:17,5,6,3,4,2,1,7,8,13,11,12,9,10,14,15,16,22,20,21,18,19/E:(2,3)(4,5)(19,20)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNN+NNClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s7d9;s3d4;s2d7s11;s5d6;d8s9;s10;;s13;s8d15;s15d16;s16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s20;s20;s21;s21;s19;/rC:.8707,-.4993,0;;-.8676,2.5064,0;-1.7306,1.0012,0;-1.7396,3.0064,0;-2.6026,1.5013,0;.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;-3.479,3.0038,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3475,2.5074,0;3.4858,4.01,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;-.4349,2.757,0;-1.7284,.5013,0;-1.7396,3.5064,0;-3.0341,1.2487,0;.8707,2.0185,0;3.9121,-.2597,0;-3.2303,3.4376,0;-3.7277,2.5701,0;-3.9128,3.2525,0;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 CHEMBL109274_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109274_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109274_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109274_p7.sdf

Formula	C₁₇H₁₆ClN₄
MW	311.79
InChIKey	CHWRGRHMWONZIO-MDMPVZQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	5.3833
PSA	88.78
MR	92.7415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.81462
PM7_Total_Energy_ev	-3308.92634
PM7_Electronic_Energy_ev	-24411.40442
PM7_Dipole_Debye	12.05362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.771
PM7_LUMO_Energy_ev	-4.815
PM7_COSMO_Area_square_ang	325.91
PM7_COSMO_Volue_cubic_ang	360.14
PM7_Electron_Affinity_ev	4.815
PM7_Ionization_Energy_ev	11.771
PM7_Energy_Gap_ev	6.956
PM7_Global_Hardness_ev	3.478
PM7_Global_Softness_ev	0.2875215641173088
PM7_Chemical_Potential_ev	-8.293
PM7_Electronigativity_ev	8.293
PM7_Back_Donation_Energy_ev	-0.8695
PM7_Electrophilicity_ev	9.886982317423806
OPENEYE_Name	[4-chloro-7-(p-tolyl)-1-isoquinolyl]-(diaminomethylene)ammonium
SMILES	c1cc(cc2c1c(cnc2[NH+]=C(N)N)Cl)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)c1ccc2c(c1)c(ncc2Cl)[NH]=C(N)N
InChI	1/C17H15ClN4/c1-10-2-4-11(5-3-10)12-6-7-13-14(8-12)16(22-17(19)20)21-9-15(13)18/h2-9H,1H3,(H4,19,20,21,22)/p+1/fC17H16ClN4/h22H,19-20H2/q+1
InChI_3D	1S/C17H16ClN4/c1-10-2-4-11(5-3-10)12-6-7-13-14(8-12)16(22-17(19)20)21-9-15(13)18/h2-9,22H,19-20H2,1H3
AuxInfo	1/1/N:17,5,6,3,4,2,1,7,8,13,11,12,9,10,14,15,16,22,20,21,18,19/E:(2,3)(4,5)(19,20)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNN+NNClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s7d9;s3d4;s2d7s11;s5d6;d8s9;s10;;s13;s8d15;s15d16;s16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s20;s20;s21;s21;s19;/rC:.8707,-.4993,0;;-.8676,2.5064,0;-1.7306,1.0012,0;-1.7396,3.0064,0;-2.6026,1.5013,0;.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;-3.479,3.0038,0;3.4848,1.0014,0;2.6154,2.5125,0;4.3475,2.5074,0;3.4858,4.01,0;2.5983,-1.5053,0;.8712,-.9993,0;-.4326,-.2506,0;-.4349,2.757,0;-1.7284,.5013,0;-1.7396,3.5064,0;-3.0341,1.2487,0;.8707,2.0185,0;3.9121,-.2597,0;-3.2303,3.4376,0;-3.7277,2.5701,0;-3.9128,3.2525,0;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	CHEMBL109274_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109274_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109274_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109274_p7.sdf