CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190505_p0 (2532741)

Formula C₁₉H₁₈FN₅O

MW 351.38

InChIKey SGUCWPXLHAVYLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.3728

PSA 56.07

MR 96.822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.1151

PM7_Total_Energy_ev -4265.52995

PM7_Electronic_Energy_ev -31789.03025

PM7_Dipole_Debye 5.60834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 357.48

PM7_COSMO_Volue_cubic_ang 403.18

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 2.9659806000451163

OPENEYE_Name (2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(3-pyridyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1cc(cnc1)c2c3n(nn2)C4CN(CC4OC3)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)CN1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1cccnc1

InChI 1/C19H18FN5O/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14/h1-8,16,18H,9-12H2

InChI_3D 1S/C19H18FN5O/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14/h1-8,16,18H,9-12H2/t16-,18-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,19,15,16,14,10,9,11,17,13,18,12,26,20,21,22,24,23,25/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;d12;s13;;;s15;s16s17;s10;d7s8;s12;d21;s13s17s22;s15s16s19;s14s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;/rC:-2.3457,2.0108,0;-1.5965,1.3485,0;6.7821,-.5021,0;5.9146,-2.0047,0;7.6526,-1.0047,0;6.7851,-2.5073,0;-2.1429,2.9953,0;-.4436,2.6452,0;-.6464,1.6607,0;5.9175,-1.0047,0;7.6585,-2.0099,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;5.0514,-.5047,0;-1.1908,3.3175,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;8.5246,-2.5099,0;-2.8201,1.8527,0;-1.6974,.8588,0;6.7813,-.0021,0;5.4812,-2.2541,0;8.0849,-.7535,0;6.7836,-3.0073,0;-2.5175,3.3265,0;.0314,2.8013,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;4.8014,-.9377,0;5.3014,-.0717,0;

Duplicates CHEMBL5190505_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p0.sdf

Formula	C₁₉H₁₈FN₅O
MW	351.38
InChIKey	SGUCWPXLHAVYLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.3728
PSA	56.07
MR	96.822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.1151
PM7_Total_Energy_ev	-4265.52995
PM7_Electronic_Energy_ev	-31789.03025
PM7_Dipole_Debye	5.60834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	357.48
PM7_COSMO_Volue_cubic_ang	403.18
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	2.9659806000451163
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(3-pyridyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(cnc1)c2c3n(nn2)C4CN(CC4OC3)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)CN1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1cccnc1
InChI	1/C19H18FN5O/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14/h1-8,16,18H,9-12H2
InChI_3D	1S/C19H18FN5O/c20-15-5-3-13(4-6-15)9-24-10-16-18(11-24)26-12-17-19(22-23-25(16)17)14-2-1-7-21-8-14/h1-8,16,18H,9-12H2/t16-,18-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,19,15,16,14,10,9,11,17,13,18,12,26,20,21,22,24,23,25/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;s9;d12;s13;;;s15;s16s17;s10;d7s8;s12;d21;s13s17s22;s15s16s19;s14s18;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;/rC:-2.3457,2.0108,0;-1.5965,1.3485,0;6.7821,-.5021,0;5.9146,-2.0047,0;7.6526,-1.0047,0;6.7851,-2.5073,0;-2.1429,2.9953,0;-.4436,2.6452,0;-.6464,1.6607,0;5.9175,-1.0047,0;7.6585,-2.0099,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;5.0514,-.5047,0;-1.1908,3.3175,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;8.5246,-2.5099,0;-2.8201,1.8527,0;-1.6974,.8588,0;6.7813,-.0021,0;5.4812,-2.2541,0;8.0849,-.7535,0;6.7836,-3.0073,0;-2.5175,3.3265,0;.0314,2.8013,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;4.8014,-.9377,0;5.3014,-.0717,0;
Duplicates	CHEMBL5190505_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190505_p0.sdf