CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5122_p0 (2163)

Formula C₁₉H₂₀FN₃

MW 309.39

InChIKey OBWGMKKHCLHVIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.367

PSA 18.84

MR 101.976

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.80348

PM7_Total_Energy_ev -3627.10654

PM7_Electronic_Energy_ev -28083.252

PM7_Dipole_Debye 4.60968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 323.73

PM7_COSMO_Volue_cubic_ang 377.92

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 2.5363484763332083

OPENEYE_Name 3-fluoro-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[c][1]benzazepine

SMILES c1ccc2c(c1)C(=Nc3cc(ccc3C2)F)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C1=Nc2cc(F)ccc2Cc2c1cccc2

InChI 1/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3

InChI_3D 1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3

AuxInfo 1/0/N:19,2,1,4,3,5,6,17,18,15,16,14,7,9,10,12,8,11,13,23,20,22,21/E:(8,9)(10,11)/rA:43nCCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8;s9s10;;;s15;s16;;s11d13;s13s15s16;s17s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.9235,.647,0;-1.6992,.3634,0;-1.9095,-.62,0;-3.73,-.6268,0;-3.9613,.3569,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-2.8166,-1.0582,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;-.2657,5.4419,0;-3.332,1.1502,0;-1.5698,2.7289,0;-.6989,4.5406,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-5.0373,1.1339,0;-2.5036,-1.4481,0;-3.1262,-1.4508,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;-.7164,5.6585,0;.1849,5.2253,0;-.0491,5.8926,0;

Duplicates ChEBI5122_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5122_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5122_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5122_p0.sdf

Formula	C₁₉H₂₀FN₃
MW	309.39
InChIKey	OBWGMKKHCLHVIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.367
PSA	18.84
MR	101.976
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.80348
PM7_Total_Energy_ev	-3627.10654
PM7_Electronic_Energy_ev	-28083.252
PM7_Dipole_Debye	4.60968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	323.73
PM7_COSMO_Volue_cubic_ang	377.92
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	2.5363484763332083
OPENEYE_Name	3-fluoro-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[c][1]benzazepine
SMILES	c1ccc2c(c1)C(=Nc3cc(ccc3C2)F)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C1=Nc2cc(F)ccc2Cc2c1cccc2
InChI	1/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3
InChI_3D	1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3
AuxInfo	1/0/N:19,2,1,4,3,5,6,17,18,15,16,14,7,9,10,12,8,11,13,23,20,22,21/E:(8,9)(10,11)/rA:43nCCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8;s9s10;;;s15;s16;;s11d13;s13s15s16;s17s18s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-5.4299,-1.0265,0;-4.9235,.647,0;-1.6992,.3634,0;-1.9095,-.62,0;-3.73,-.6268,0;-3.9613,.3569,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-2.8166,-1.0582,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;-.2657,5.4419,0;-3.332,1.1502,0;-1.5698,2.7289,0;-.6989,4.5406,0;-6.6183,.247,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-5.7945,-1.3686,0;-5.0373,1.1339,0;-2.5036,-1.4481,0;-3.1262,-1.4508,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;-.7164,5.6585,0;.1849,5.2253,0;-.0491,5.8926,0;
Duplicates	ChEBI5122_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5122_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5122_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5122_p0.sdf