CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194771 (2537409)

Formula C₁₇H₁₄FN₅

MW 307.33

InChIKey HAPAUTSWUJUYGK-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.0987

PSA 82.75

MR 89.5498

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.62535

PM7_Total_Energy_ev -3672.69293

PM7_Electronic_Energy_ev -26266.90403

PM7_Dipole_Debye 4.17171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 308.62

PM7_COSMO_Volue_cubic_ang 345.26

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 2.545005987825857

OPENEYE_Name 7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

SMILES c1ccc(c(c1)Cn2ccc3c2ccc4c3c(nc(n4)N)N)F

Canonical_SMILES Nc1nc(N)c2c(n1)ccc1c2ccn1Cc1ccccc1F

InChI 1/C17H14FN5/c18-12-4-2-1-3-10(12)9-23-8-7-11-14(23)6-5-13-15(11)16(19)22-17(20)21-13/h1-8H,9H2,(H4,19,20,21,22)/f/h19-20H2

InChI_3D 1S/C17H14FN5/c18-12-4-2-1-3-10(12)9-23-8-7-11-14(23)6-5-13-15(11)16(19)22-17(20)21-13/h1-8H,9H2,(H4,19,20,21,22)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,17,11,9,14,12,13,10,15,16,23,21,22,18,19,20/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;s7;s9;d3;s4d10;s5d9;d6s11;s10;;s11;s12d16;d15s16;s8s13s17;s15;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s21;s21;s22;s22;/rC:7.8293,1.7909,0;8.1407,.8406,0;6.8518,2.002,0;2.6038,-.4989,0;3.4748,.0022,0;7.4678,.0938,0;2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;6.1789,1.2552,0;1.7371,0,0;3.4726,1.0054,0;6.4835,.2973,0;.8679,1.5134,0;;5.2015,1.4663,0;.8679,-.4978,0;0,1.0056,0;4.224,1.6775,0;.8679,2.5134,0;-.8653,-.5012,0;5.8141,-.4456,0;8.164,2.1623,0;8.6299,.7371,0;6.6981,2.4778,0;2.6037,-.9989,0;3.9079,-.2477,0;7.6236,-.3813,0;2.4806,2.8702,0;4.0684,3.0321,0;5.0959,.9776,0;5.307,1.9551,0;.4349,2.7634,0;1.3009,2.7634,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates CHEMBL5194771

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194771.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194771.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194771.sdf

Formula	C₁₇H₁₄FN₅
MW	307.33
InChIKey	HAPAUTSWUJUYGK-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.0987
PSA	82.75
MR	89.5498
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.62535
PM7_Total_Energy_ev	-3672.69293
PM7_Electronic_Energy_ev	-26266.90403
PM7_Dipole_Debye	4.17171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	308.62
PM7_COSMO_Volue_cubic_ang	345.26
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	2.545005987825857
OPENEYE_Name	7-[(2-fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILES	c1ccc(c(c1)Cn2ccc3c2ccc4c3c(nc(n4)N)N)F
Canonical_SMILES	Nc1nc(N)c2c(n1)ccc1c2ccn1Cc1ccccc1F
InChI	1/C17H14FN5/c18-12-4-2-1-3-10(12)9-23-8-7-11-14(23)6-5-13-15(11)16(19)22-17(20)21-13/h1-8H,9H2,(H4,19,20,21,22)/f/h19-20H2
InChI_3D	1S/C17H14FN5/c18-12-4-2-1-3-10(12)9-23-8-7-11-14(23)6-5-13-15(11)16(19)22-17(20)21-13/h1-8H,9H2,(H4,19,20,21,22)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,17,11,9,14,12,13,10,15,16,23,21,22,18,19,20/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;s7;s9;d3;s4d10;s5d9;d6s11;s10;;s11;s12d16;d15s16;s8s13s17;s15;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s21;s21;s22;s22;/rC:7.8293,1.7909,0;8.1407,.8406,0;6.8518,2.002,0;2.6038,-.4989,0;3.4748,.0022,0;7.4678,.0938,0;2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;6.1789,1.2552,0;1.7371,0,0;3.4726,1.0054,0;6.4835,.2973,0;.8679,1.5134,0;;5.2015,1.4663,0;.8679,-.4978,0;0,1.0056,0;4.224,1.6775,0;.8679,2.5134,0;-.8653,-.5012,0;5.8141,-.4456,0;8.164,2.1623,0;8.6299,.7371,0;6.6981,2.4778,0;2.6037,-.9989,0;3.9079,-.2477,0;7.6236,-.3813,0;2.4806,2.8702,0;4.0684,3.0321,0;5.0959,.9776,0;5.307,1.9551,0;.4349,2.7634,0;1.3009,2.7634,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	CHEMBL5194771
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194771.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194771.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194771.sdf