CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39081_p7_t0 (12637)

Formula C₁₉H₂₂FN₄O₂

MW 357.41

InChIKey ZJVJBYFEMNIAJZ-OEIDRODENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.154

PSA 101.63

MR 102.955

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.60323

PM7_Total_Energy_ev -4426.02939

PM7_Electronic_Energy_ev -34107.00186

PM7_Dipole_Debye 20.94489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.876

PM7_LUMO_Energy_ev -3.243

PM7_COSMO_Area_square_ang 367.61

PM7_COSMO_Volue_cubic_ang 420.96

PM7_Electron_Affinity_ev 3.243

PM7_Ionization_Energy_ev 10.876

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -7.0595

PM7_Electronigativity_ev 7.0595

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 6.529089512642473

OPENEYE_Name 3-[[5-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1~{H}-pyrrole-3-carbonyl]amino]propylammonium

SMILES c1cc(cc2c1NC(=O)C2=Cc3c(c(c([nH]3)C)C(=O)NCCC[NH3+])C)F

Canonical_SMILES [NH3+]CCCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(F)cc2

InChI 1/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/p+1/fC19H22FN4O2/h21-22,24H/q+1

InChI_3D 1S/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/p+1/b14-9-

AuxInfo 1/1/N:15,16,17,2,1,18,19,3,13,6,10,8,4,11,7,9,5,12,14,26,22,23,20,21,24,25/F:m/rA:48nCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d4;s2d3;d6;d5;s4;s11;s9w11;s5;s6;s10;;s17;s17;s9s10;s7s12;s18;s14s19;d12;d14;s8;s1;s2;s3;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s22;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.1723,-4.0458,0;2.0389,-3.5439,0;1.736,1.0058,0;;1.8317,-2.564,0;.43,-3.3758,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.0678,-5.0404,0;2.9525,-3.9505,0;-.5477,-3.5855,0;1.6679,-7.6172,0;1.5634,-8.6117,0;1.7723,-6.6226,0;.8325,-2.46,0;2.6938,1.3169,0;1.4589,-9.6062,0;1.8768,-5.6281,0;4.2858,.5024,0;.1543,-5.4471,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.4918,-1.3676,0;2.7492,-4.4073,0;3.1558,-3.4937,0;3.4093,-4.1538,0;-.4429,-4.0743,0;-.6526,-3.0966,0;-1.0366,-3.6903,0;1.1706,-7.5649,0;2.1651,-7.6694,0;2.0606,-8.6639,0;1.0661,-8.5595,0;1.2751,-6.5704,0;2.2696,-6.6749,0;.5813,-2.0277,0;2.8483,1.7924,0;1.9561,-9.6585,0;.9616,-9.554,0;2.3336,-5.4247,0;1.4066,-10.1035,0;

Duplicates ChEBI39081_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39081_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39081_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39081_p7_t0.sdf

Formula	C₁₉H₂₂FN₄O₂
MW	357.41
InChIKey	ZJVJBYFEMNIAJZ-OEIDRODENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.154
PSA	101.63
MR	102.955
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.60323
PM7_Total_Energy_ev	-4426.02939
PM7_Electronic_Energy_ev	-34107.00186
PM7_Dipole_Debye	20.94489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.876
PM7_LUMO_Energy_ev	-3.243
PM7_COSMO_Area_square_ang	367.61
PM7_COSMO_Volue_cubic_ang	420.96
PM7_Electron_Affinity_ev	3.243
PM7_Ionization_Energy_ev	10.876
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-7.0595
PM7_Electronigativity_ev	7.0595
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	6.529089512642473
OPENEYE_Name	3-[[5-[(~{Z})-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1~{H}-pyrrole-3-carbonyl]amino]propylammonium
SMILES	c1cc(cc2c1NC(=O)C2=Cc3c(c(c([nH]3)C)C(=O)NCCC[NH3+])C)F
Canonical_SMILES	[NH3+]CCCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(F)cc2
InChI	1/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/p+1/fC19H22FN4O2/h21-22,24H/q+1
InChI_3D	1S/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/p+1/b14-9-
AuxInfo	1/1/N:15,16,17,2,1,18,19,3,13,6,10,8,4,11,7,9,5,12,14,26,22,23,20,21,24,25/F:m/rA:48nCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d4;s2d3;d6;d5;s4;s11;s9w11;s5;s6;s10;;s17;s17;s9s10;s7s12;s18;s14s19;d12;d14;s8;s1;s2;s3;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s22;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.1723,-4.0458,0;2.0389,-3.5439,0;1.736,1.0058,0;;1.8317,-2.564,0;.43,-3.3758,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.0678,-5.0404,0;2.9525,-3.9505,0;-.5477,-3.5855,0;1.6679,-7.6172,0;1.5634,-8.6117,0;1.7723,-6.6226,0;.8325,-2.46,0;2.6938,1.3169,0;1.4589,-9.6062,0;1.8768,-5.6281,0;4.2858,.5024,0;.1543,-5.4471,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.4918,-1.3676,0;2.7492,-4.4073,0;3.1558,-3.4937,0;3.4093,-4.1538,0;-.4429,-4.0743,0;-.6526,-3.0966,0;-1.0366,-3.6903,0;1.1706,-7.5649,0;2.1651,-7.6694,0;2.0606,-8.6639,0;1.0661,-8.5595,0;1.2751,-6.5704,0;2.2696,-6.6749,0;.5813,-2.0277,0;2.8483,1.7924,0;1.9561,-9.6585,0;.9616,-9.554,0;2.3336,-5.4247,0;1.4066,-10.1035,0;
Duplicates	ChEBI39081_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39081_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39081_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39081_p7_t0.sdf