CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190079_p7 (2532257)

Formula C₂₄H₂₄F₃N₄O

MW 441.48

InChIKey RWYSXSKJUDERQH-XZFQUULSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.0577

PSA 42.57

MR 123.969

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.99993

PM7_Total_Energy_ev -5702.10829

PM7_Electronic_Energy_ev -45919.56652

PM7_Dipole_Debye 22.1544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.015

PM7_LUMO_Energy_ev -3.882

PM7_COSMO_Area_square_ang 435.55

PM7_COSMO_Volue_cubic_ang 508.32

PM7_Electron_Affinity_ev 3.882

PM7_Ionization_Energy_ev 12.015

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -7.9485

PM7_Electronigativity_ev 7.9485

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 7.768185448174106

OPENEYE_Name (11~{R})-11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5ccc(cc5)C(F)(F)F)CC2

Canonical_SMILES O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C24H23F3N4O/c25-24(26,27)19-8-6-18(7-9-19)15-30-12-13-31-21-10-11-29(14-17-4-2-1-3-5-17)16-20(21)22(32)28-23(30)31/h1-9H,10-16H2/p+1/fC24H24F3N4O/h29H/q+1

InChI_3D 1S/C24H23F3N4O/c25-24(26,27)19-8-6-18(7-9-19)15-30-12-13-31-21-10-11-29(14-17-4-2-1-3-5-17)16-20(21)22(32)28-23(30)31/h1-9H,10-16H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,18,19,21,20,23,22,17,10,11,12,13,14,15,16,24,30,31,32,25,28,27,26,29/E:(2,3)(4,5)(6,7)(8,9)(25,26,27)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s13;;s13;s14;s18;;s20;s11;s10;s12;s15d16;s14s16s20;s16s21s22;s17s19s23;d15;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.8484,1.9981,0;6.482,.3022,0;7.8309,1.7858,0;7.4646,.09,0;-.9357,-2.5859,0;6.1789,1.2552,0;8.144,.8307,0;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;5.2015,1.4663,0;-.5954,-1.6456,0;9.1214,.6196,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;9.3326,1.597,0;8.9103,-.3579,0;10.0989,.4084,0;-1.7898,-4.9466,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;-2.2474,-2.3867,0;.1998,-3.2722,0;6.6947,2.4739,0;6.1457,-.0678,0;8.1656,2.1573,0;7.6161,-.3865,0;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;5.0959,.9776,0;5.307,1.9551,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-.4925,.0864,0;

Duplicates CHEMBL5190079_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190079_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190079_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190079_p7.sdf

Formula	C₂₄H₂₄F₃N₄O
MW	441.48
InChIKey	RWYSXSKJUDERQH-XZFQUULSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.0577
PSA	42.57
MR	123.969
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.99993
PM7_Total_Energy_ev	-5702.10829
PM7_Electronic_Energy_ev	-45919.56652
PM7_Dipole_Debye	22.1544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.015
PM7_LUMO_Energy_ev	-3.882
PM7_COSMO_Area_square_ang	435.55
PM7_COSMO_Volue_cubic_ang	508.32
PM7_Electron_Affinity_ev	3.882
PM7_Ionization_Energy_ev	12.015
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-7.9485
PM7_Electronigativity_ev	7.9485
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	7.768185448174106
OPENEYE_Name	(11~{R})-11-benzyl-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5ccc(cc5)C(F)(F)F)CC2
Canonical_SMILES	O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C24H23F3N4O/c25-24(26,27)19-8-6-18(7-9-19)15-30-12-13-31-21-10-11-29(14-17-4-2-1-3-5-17)16-20(21)22(32)28-23(30)31/h1-9H,10-16H2/p+1/fC24H24F3N4O/h29H/q+1
InChI_3D	1S/C24H23F3N4O/c25-24(26,27)19-8-6-18(7-9-19)15-30-12-13-31-21-10-11-29(14-17-4-2-1-3-5-17)16-20(21)22(32)28-23(30)31/h1-9H,10-16H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,18,19,21,20,23,22,17,10,11,12,13,14,15,16,24,30,31,32,25,28,27,26,29/E:(2,3)(4,5)(6,7)(8,9)(25,26,27)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s13;;s13;s14;s18;;s20;s11;s10;s12;s15d16;s14s16s20;s16s21s22;s17s19s23;d15;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.8484,1.9981,0;6.482,.3022,0;7.8309,1.7858,0;7.4646,.09,0;-.9357,-2.5859,0;6.1789,1.2552,0;8.144,.8307,0;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;5.2015,1.4663,0;-.5954,-1.6456,0;9.1214,.6196,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;9.3326,1.597,0;8.9103,-.3579,0;10.0989,.4084,0;-1.7898,-4.9466,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;-2.2474,-2.3867,0;.1998,-3.2722,0;6.6947,2.4739,0;6.1457,-.0678,0;8.1656,2.1573,0;7.6161,-.3865,0;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;5.0959,.9776,0;5.307,1.9551,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;-.4925,.0864,0;
Duplicates	CHEMBL5190079_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190079_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190079_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190079_p7.sdf