CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102546_m1_p7_t0 (2689)

Formula C₁₇H₁₉ClN₅

MW 328.82

InChIKey YCWPNTGGCKJMED-NFNMSAHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 3.77

logP 4.3657

PSA 101.14

MR 94.6865

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.24228

PM7_Total_Energy_ev -3535.29119

PM7_Electronic_Energy_ev -27971.19401

PM7_Dipole_Debye 20.14308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.74

PM7_LUMO_Energy_ev -4.349

PM7_COSMO_Area_square_ang 331.54

PM7_COSMO_Volue_cubic_ang 385.84

PM7_Electron_Affinity_ev 4.349

PM7_Ionization_Energy_ev 11.74

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -8.0445

PM7_Electronigativity_ev 8.0445

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 8.755781389527804

OPENEYE_Name [(~{E})-[(7~{R})-7-(2-chlorophenyl)-4-methyl-7,8-dihydro-6~{H}-quinolin-5-ylidene]amino]-(diaminomethylene)ammonium

SMILES c1ccc(c(c1)C2Cc3c(c(ccn3)C)C(=N[NH+]=C(N)N)C2)Cl

Canonical_SMILES NC(=[NH]/N=C/1C[C@@H](Cc2c1c(C)ccn2)c1ccccc1Cl)N

InChI 1/C17H18ClN5/c1-10-6-7-21-14-8-11(12-4-2-3-5-13(12)18)9-15(16(10)14)22-23-17(19)20/h2-7,11H,8-9H2,1H3,(H4,19,20,23)/p+1/fC17H19ClN5/h23H,19-20H2/q+1

InChI_3D 1S/C17H19ClN5/c1-10-6-7-21-14-8-11(12-4-2-3-5-13(12)18)9-15(16(10)14)22-23-17(19)20/h2-7,11,23H,8-9,19-20H2,1H3/b22-15+/t11-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,14,15,9,16,8,10,11,12,7,13,23,21,22,18,19,20/E:(19,20)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNN+NNClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s7;s7;;s11;s12;s8s14s15;s9;s6d11;w12;d13s19;s13;s13;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s21;s21;s22;s22;s20;/rC:-3.0464,-.4203,0;-3.6952,.3407,0;-2.062,-.2446,0;-3.3561,1.287,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;-1.7228,.7016,0;2.6039,-.5053,0;-2.3682,1.4722,0;1.7414,1.0089,0;.8707,-.4993,0;.0073,-3.0002,0;.8707,1.5185,0;;0,1.0089,0;2.5983,-1.5053,0;2.6125,1.5125,0;.8718,-1.4993,0;.0063,-2.0002,0;-.8581,-3.5012,0;.8739,-3.4993,0;-2.0308,2.4136,0;-3.2151,-.891,0;-4.1871,.2508,0;-1.7392,-.6266,0;-3.6805,1.6675,0;3.9121,-.2597,0;3.9191,1.2491,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4781,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-1.2914,-3.2516,0;-.8576,-4.0012,0;.8744,-3.9993,0;1.3067,-3.2488,0;-.427,-1.7507,0;

Duplicates CHEMBL102546_m1_p7_t0;CHEMBL103011_m1_p7_t0;CHEMBL543148_m2_s0_p7_t0;CHEMBL1179844_p7_t0;CHEMBL1179864_p7_t0;CHEMBL1191974_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102546_m1_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102546_m1_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102546_m1_p7_t0.sdf

Formula	C₁₇H₁₉ClN₅
MW	328.82
InChIKey	YCWPNTGGCKJMED-NFNMSAHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	3.77
logP	4.3657
PSA	101.14
MR	94.6865
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.24228
PM7_Total_Energy_ev	-3535.29119
PM7_Electronic_Energy_ev	-27971.19401
PM7_Dipole_Debye	20.14308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.74
PM7_LUMO_Energy_ev	-4.349
PM7_COSMO_Area_square_ang	331.54
PM7_COSMO_Volue_cubic_ang	385.84
PM7_Electron_Affinity_ev	4.349
PM7_Ionization_Energy_ev	11.74
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-8.0445
PM7_Electronigativity_ev	8.0445
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	8.755781389527804
OPENEYE_Name	[(~{E})-[(7~{R})-7-(2-chlorophenyl)-4-methyl-7,8-dihydro-6~{H}-quinolin-5-ylidene]amino]-(diaminomethylene)ammonium
SMILES	c1ccc(c(c1)C2Cc3c(c(ccn3)C)C(=N[NH+]=C(N)N)C2)Cl
Canonical_SMILES	NC(=[NH]/N=C/1C[C@@H](Cc2c1c(C)ccn2)c1ccccc1Cl)N
InChI	1/C17H18ClN5/c1-10-6-7-21-14-8-11(12-4-2-3-5-13(12)18)9-15(16(10)14)22-23-17(19)20/h2-7,11H,8-9H2,1H3,(H4,19,20,23)/p+1/fC17H19ClN5/h23H,19-20H2/q+1
InChI_3D	1S/C17H19ClN5/c1-10-6-7-21-14-8-11(12-4-2-3-5-13(12)18)9-15(16(10)14)22-23-17(19)20/h2-7,11,23H,8-9,19-20H2,1H3/b22-15+/t11-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,14,15,9,16,8,10,11,12,7,13,23,21,22,18,19,20/E:(19,20)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCNNN+NNClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s7;s7;;s11;s12;s8s14s15;s9;s6d11;w12;d13s19;s13;s13;s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s17;s17;s21;s21;s22;s22;s20;/rC:-3.0464,-.4203,0;-3.6952,.3407,0;-2.062,-.2446,0;-3.3561,1.287,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;-1.7228,.7016,0;2.6039,-.5053,0;-2.3682,1.4722,0;1.7414,1.0089,0;.8707,-.4993,0;.0073,-3.0002,0;.8707,1.5185,0;;0,1.0089,0;2.5983,-1.5053,0;2.6125,1.5125,0;.8718,-1.4993,0;.0063,-2.0002,0;-.8581,-3.5012,0;.8739,-3.4993,0;-2.0308,2.4136,0;-3.2151,-.891,0;-4.1871,.2508,0;-1.7392,-.6266,0;-3.6805,1.6675,0;3.9121,-.2597,0;3.9191,1.2491,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4781,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-1.2914,-3.2516,0;-.8576,-4.0012,0;.8744,-3.9993,0;1.3067,-3.2488,0;-.427,-1.7507,0;
Duplicates	CHEMBL102546_m1_p7_t0;CHEMBL103011_m1_p7_t0;CHEMBL543148_m2_s0_p7_t0;CHEMBL1179844_p7_t0;CHEMBL1179864_p7_t0;CHEMBL1191974_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102546_m1_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102546_m1_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102546_m1_p7_t0.sdf