CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102872_m1_p7_t0 (2984)

Formula C₁₈H₂₁FN₅

MW 326.4

InChIKey LANOLOBXTHGFCJ-IRENERDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

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 3.59

logP 4.1598

PSA 101.14

MR 94.6005

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.06866

PM7_Total_Energy_ev -3884.01368

PM7_Electronic_Energy_ev -30566.16952

PM7_Dipole_Debye 18.35454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.563

PM7_LUMO_Energy_ev -4.31

PM7_COSMO_Area_square_ang 339.34

PM7_COSMO_Volue_cubic_ang 393.79

PM7_Electron_Affinity_ev 4.31

PM7_Ionization_Energy_ev 11.563

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -7.9365

PM7_Electronigativity_ev 7.9365

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 8.68441089893837

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

SMILES c1cc(cc(c1C)C2Cc3c(c(ccn3)C)C(=N[NH+]=C(N)N)C2)F

Canonical_SMILES NC(=[NH]/N=C/1C[C@@H](Cc2c1c(C)ccn2)c1cc(F)ccc1C)N

InChI 1/C18H20FN5/c1-10-3-4-13(19)9-14(10)12-7-15-17(11(2)5-6-22-15)16(8-12)23-24-18(20)21/h3-6,9,12H,7-8H2,1-2H3,(H4,20,21,24)/p+1/fC18H21FN5/h24H,20-21H2/q+1

InChI_3D 1S/C18H21FN5/c1-10-3-4-13(19)9-14(10)12-7-15-17(11(2)5-6-22-15)16(8-12)23-24-18(20)21/h3-6,9,12,24H,7-8,20-21H2,1-2H3/b23-16+/t12-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,5,14,15,4,8,9,16,10,7,11,12,6,13,24,22,23,19,20,21/E:(20,21)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNN+NNFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s1d7;s3d6;s2d4;s6;s6;;s11;s12;s7s14s15;s8;s9;s5d11;w12;d13s20;s13;s13;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s22;s22;s23;s23;s21;/rC:-3.3535,1.2942,0;-3.6968,.3494,0;3.4805,-.0073,0;-2.0661,-.2431,0;3.4848,1.0014,0;1.7371,0,0;-1.7228,.7016,0;-2.3682,1.4655,0;2.6039,-.5053,0;-3.0548,-.424,0;1.7414,1.0089,0;.8707,-.4993,0;.0073,-3.0002,0;.8707,1.5185,0;;0,1.0089,0;-2.0267,2.4053,0;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;-3.3964,-1.3639,0;-3.6745,1.6775,0;-4.1894,.2638,0;3.9121,-.2597,0;-1.7434,-.625,0;3.9191,1.2491,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4781,0;-1.5568,2.2346,0;-2.4966,2.5761,0;-1.8559,2.8753,0;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 CHEMBL102872_m1_p7_t0;CHEMBL103841_m1_p7_t0;CHEMBL555535_m2_s0_p7_t0;CHEMBL1179860_p7_t0;CHEMBL1179901_p7_t0;CHEMBL1195884_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102872_m1_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102872_m1_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102872_m1_p7_t0.sdf

Formula	C₁₈H₂₁FN₅
MW	326.4
InChIKey	LANOLOBXTHGFCJ-IRENERDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
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	3.59
logP	4.1598
PSA	101.14
MR	94.6005
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.06866
PM7_Total_Energy_ev	-3884.01368
PM7_Electronic_Energy_ev	-30566.16952
PM7_Dipole_Debye	18.35454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.563
PM7_LUMO_Energy_ev	-4.31
PM7_COSMO_Area_square_ang	339.34
PM7_COSMO_Volue_cubic_ang	393.79
PM7_Electron_Affinity_ev	4.31
PM7_Ionization_Energy_ev	11.563
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-7.9365
PM7_Electronigativity_ev	7.9365
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	8.68441089893837
OPENEYE_Name	diaminomethylene-[(~{E})-[(7~{R})-7-(5-fluoro-2-methyl-phenyl)-4-methyl-7,8-dihydro-6~{H}-quinolin-5-ylidene]amino]ammonium
SMILES	c1cc(cc(c1C)C2Cc3c(c(ccn3)C)C(=N[NH+]=C(N)N)C2)F
Canonical_SMILES	NC(=[NH]/N=C/1C[C@@H](Cc2c1c(C)ccn2)c1cc(F)ccc1C)N
InChI	1/C18H20FN5/c1-10-3-4-13(19)9-14(10)12-7-15-17(11(2)5-6-22-15)16(8-12)23-24-18(20)21/h3-6,9,12H,7-8H2,1-2H3,(H4,20,21,24)/p+1/fC18H21FN5/h24H,20-21H2/q+1
InChI_3D	1S/C18H21FN5/c1-10-3-4-13(19)9-14(10)12-7-15-17(11(2)5-6-22-15)16(8-12)23-24-18(20)21/h3-6,9,12,24H,7-8,20-21H2,1-2H3/b23-16+/t12-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,5,14,15,4,8,9,16,10,7,11,12,6,13,24,22,23,19,20,21/E:(20,21)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNNN+NNFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s1d7;s3d6;s2d4;s6;s6;;s11;s12;s7s14s15;s8;s9;s5d11;w12;d13s20;s13;s13;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s22;s22;s23;s23;s21;/rC:-3.3535,1.2942,0;-3.6968,.3494,0;3.4805,-.0073,0;-2.0661,-.2431,0;3.4848,1.0014,0;1.7371,0,0;-1.7228,.7016,0;-2.3682,1.4655,0;2.6039,-.5053,0;-3.0548,-.424,0;1.7414,1.0089,0;.8707,-.4993,0;.0073,-3.0002,0;.8707,1.5185,0;;0,1.0089,0;-2.0267,2.4053,0;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;-3.3964,-1.3639,0;-3.6745,1.6775,0;-4.1894,.2638,0;3.9121,-.2597,0;-1.7434,-.625,0;3.9191,1.2491,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.4781,0;-1.5568,2.2346,0;-2.4966,2.5761,0;-1.8559,2.8753,0;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	CHEMBL102872_m1_p7_t0;CHEMBL103841_m1_p7_t0;CHEMBL555535_m2_s0_p7_t0;CHEMBL1179860_p7_t0;CHEMBL1179901_p7_t0;CHEMBL1195884_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102872_m1_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102872_m1_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102872_m1_p7_t0.sdf