CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194951_p0 (2537610)

Formula C₂₄H₂₅FN₄O

MW 404.49

InChIKey DYIVUJLXROIJGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.2722

PSA 41.37

MR 122.928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.85321

PM7_Total_Energy_ev -4789.89326

PM7_Electronic_Energy_ev -40296.18504

PM7_Dipole_Debye 10.73929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 414.4

PM7_COSMO_Volue_cubic_ang 489.55

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 2.3240985700890766

OPENEYE_Name (11~{R})-11-[(4-fluorophenyl)methyl]-5-(o-tolylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CCN(C4)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)CN1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C

InChI 1/C24H25FN4O/c1-17-4-2-3-5-19(17)15-28-12-13-29-22-10-11-27(14-18-6-8-20(25)9-7-18)16-21(22)23(30)26-24(28)29/h2-9H,10-16H2,1H3

InChI_3D 1S/C24H25FN4O/c1-17-4-2-3-5-19(17)15-28-12-13-29-22-10-11-27(14-18-6-8-20(25)9-7-18)16-21(22)23(30)26-24(28)29/h2-9H,10-16H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,8,18,19,21,20,23,24,17,10,9,11,12,13,14,15,16,30,25,28,27,26,29/E:(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;;d13;s13;;s13;s14;s18;;s20;s10;s9;s11;s15d16;s14s16s20;s16s21s24;s17s19s23;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;-1.7263,-2.0025,0;-2.5959,-.5012,0;-2.5961,-2.5063,0;-3.4658,-1.005,0;-1.7306,-1.0025,0;6.8583,1.9959,0;6.1789,1.2552,0;-3.4703,-2.0101,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-.8653,-.5012,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-4.3356,-2.5114,0;8.6327,.7251,0;7.6281,-.388,0;8.1772,2.1537,0;6.1573,-.0714,0;-1.2926,-2.2512,0;-2.5959,-.0012,0;-2.5939,-3.0063,0;-3.8984,-.7543,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;

Duplicates CHEMBL5194951_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p0.sdf

Formula	C₂₄H₂₅FN₄O
MW	404.49
InChIKey	DYIVUJLXROIJGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.2722
PSA	41.37
MR	122.928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.85321
PM7_Total_Energy_ev	-4789.89326
PM7_Electronic_Energy_ev	-40296.18504
PM7_Dipole_Debye	10.73929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	414.4
PM7_COSMO_Volue_cubic_ang	489.55
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	2.3240985700890766
OPENEYE_Name	(11~{R})-11-[(4-fluorophenyl)methyl]-5-(o-tolylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CCN(C4)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)CN1CCc2c(C1)c(=O)nc1n2CCN1Cc1ccccc1C
InChI	1/C24H25FN4O/c1-17-4-2-3-5-19(17)15-28-12-13-29-22-10-11-27(14-18-6-8-20(25)9-7-18)16-21(22)23(30)26-24(28)29/h2-9H,10-16H2,1H3
InChI_3D	1S/C24H25FN4O/c1-17-4-2-3-5-19(17)15-28-12-13-29-22-10-11-27(14-18-6-8-20(25)9-7-18)16-21(22)23(30)26-24(28)29/h2-9H,10-16H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,8,18,19,21,20,23,24,17,10,9,11,12,13,14,15,16,30,25,28,27,26,29/E:(6,7)(8,9)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;;d13;s13;;s13;s14;s18;;s20;s10;s9;s11;s15d16;s14s16s20;s16s21s24;s17s19s23;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;-1.7263,-2.0025,0;-2.5959,-.5012,0;-2.5961,-2.5063,0;-3.4658,-1.005,0;-1.7306,-1.0025,0;6.8583,1.9959,0;6.1789,1.2552,0;-3.4703,-2.0101,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-.8653,-.5012,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-4.3356,-2.5114,0;8.6327,.7251,0;7.6281,-.388,0;8.1772,2.1537,0;6.1573,-.0714,0;-1.2926,-2.2512,0;-2.5959,-.0012,0;-2.5939,-3.0063,0;-3.8984,-.7543,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;
Duplicates	CHEMBL5194951_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194951_p0.sdf