CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183745_s0_t0 (98525)

Formula C₁₈H₂₅FN₄O₂

MW 348.42

InChIKey VKIBZLGSWZHFJD-YVLNATIJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.7196

PSA 92.91

MR 96.3683

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.56038

PM7_Total_Energy_ev -4348.97591

PM7_Electronic_Energy_ev -33836.1312

PM7_Dipole_Debye 2.50899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 383.35

PM7_COSMO_Volue_cubic_ang 434.94

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 3.153356707708093

OPENEYE_Name ~{N}-[(1~{S})-1-carbamoyl-2-methyl-propyl]-1-[(2~{R})-2-fluoropentyl]indazol-1-ium-2-ide-3-carboxamide

SMILES c1ccc2c(c1)c([n-][n+]2CC(CCC)F)C(=O)NC(C(=O)N)C(C)C

Canonical_SMILES CCC[C@H](Cn1[nH]c(c2c1cccc2)C(=O)N[C@H](C(=O)N)C(C)C)F

InChI 1/C18H25FN4O2/c1-4-7-12(19)10-23-14-9-6-5-8-13(14)16(22-23)18(25)21-15(11(2)3)17(20)24/h5-6,8-9,11-12,15H,4,7,10H2,1-3H3,(H2,20,24)(H,21,25)/f/h21H,20H2

InChI_3D 1S/C18H26FN4O2/c1-4-7-12(19)10-23-14-9-6-5-8-13(14)16(22-23)18(25)21-15(11(2)3)17(20)24/h5-6,8-9,11-12,15,22H,4,7,10H2,1-3H3,(H2,20,24)(H,21,25)/t12-,15+/m1/s1

AuxInfo 1/1/N:10,11,12,13,1,2,14,3,4,15,17,18,5,6,16,7,9,8,25,21,22,19,20,24,23/E:(2,3)/F:m/E:m/CRV:23.5/rA:50cCCCCCCCCCCCCCCCCCCN-N+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;d5;s7;;;;;s10;s13;;s9;s11s12s16;s14s15;s7;d6s15s19;s9;s8s16;d8;d9;s18;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s22;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;5.2409,-2.1137,0;4.2391,6.072,0;3.6478,-3.6827,0;4.9078,-4.3248,0;3.93,5.121,0;3.621,4.1699,0;3.0029,2.2678,0;4.2899,-2.4227,0;4.5988,-3.3738,0;3.3119,3.2189,0;3.2858,.5022,0;2.6938,1.3168,0;5.4489,-1.1356,0;3.9809,-1.4716,0;2.3336,-2.0068,0;5.9841,-2.7829,0;4.2629,2.9098,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.7146,5.9175,0;3.7635,6.2266,0;4.3936,6.5476,0;3.4933,-3.2072,0;3.8023,-4.1583,0;3.1722,-3.8372,0;4.4323,-4.4793,0;5.3834,-4.1704,0;5.0623,-4.8004,0;3.4545,5.2755,0;4.4055,4.9665,0;3.1454,4.3245,0;4.0965,4.0154,0;3.4784,2.1133,0;2.5273,2.4224,0;3.8143,-2.5772,0;5.0744,-3.2193,0;2.8364,3.3734,0;5.0774,-.801,0;5.9244,-.9811,0;4.3155,-1.1001,0;

Duplicates ChEBI183745_s0_t0;ChEBI183745_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183745_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183745_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183745_s0_t0.sdf

Formula	C₁₈H₂₅FN₄O₂
MW	348.42
InChIKey	VKIBZLGSWZHFJD-YVLNATIJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.7196
PSA	92.91
MR	96.3683
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.56038
PM7_Total_Energy_ev	-4348.97591
PM7_Electronic_Energy_ev	-33836.1312
PM7_Dipole_Debye	2.50899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	383.35
PM7_COSMO_Volue_cubic_ang	434.94
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	3.153356707708093
OPENEYE_Name	~{N}-[(1~{S})-1-carbamoyl-2-methyl-propyl]-1-[(2~{R})-2-fluoropentyl]indazol-1-ium-2-ide-3-carboxamide
SMILES	c1ccc2c(c1)c([n-][n+]2CC(CCC)F)C(=O)NC(C(=O)N)C(C)C
Canonical_SMILES	CCC[C@H](Cn1[nH]c(c2c1cccc2)C(=O)N[C@H](C(=O)N)C(C)C)F
InChI	1/C18H25FN4O2/c1-4-7-12(19)10-23-14-9-6-5-8-13(14)16(22-23)18(25)21-15(11(2)3)17(20)24/h5-6,8-9,11-12,15H,4,7,10H2,1-3H3,(H2,20,24)(H,21,25)/f/h21H,20H2
InChI_3D	1S/C18H26FN4O2/c1-4-7-12(19)10-23-14-9-6-5-8-13(14)16(22-23)18(25)21-15(11(2)3)17(20)24/h5-6,8-9,11-12,15,22H,4,7,10H2,1-3H3,(H2,20,24)(H,21,25)/t12-,15+/m1/s1
AuxInfo	1/1/N:10,11,12,13,1,2,14,3,4,15,17,18,5,6,16,7,9,8,25,21,22,19,20,24,23/E:(2,3)/F:m/E:m/CRV:23.5/rA:50cCCCCCCCCCCCCCCCCCCN-N+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;d5;s7;;;;;s10;s13;;s9;s11s12s16;s14s15;s7;d6s15s19;s9;s8s16;d8;d9;s18;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s22;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;5.2409,-2.1137,0;4.2391,6.072,0;3.6478,-3.6827,0;4.9078,-4.3248,0;3.93,5.121,0;3.621,4.1699,0;3.0029,2.2678,0;4.2899,-2.4227,0;4.5988,-3.3738,0;3.3119,3.2189,0;3.2858,.5022,0;2.6938,1.3168,0;5.4489,-1.1356,0;3.9809,-1.4716,0;2.3336,-2.0068,0;5.9841,-2.7829,0;4.2629,2.9098,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.7146,5.9175,0;3.7635,6.2266,0;4.3936,6.5476,0;3.4933,-3.2072,0;3.8023,-4.1583,0;3.1722,-3.8372,0;4.4323,-4.4793,0;5.3834,-4.1704,0;5.0623,-4.8004,0;3.4545,5.2755,0;4.4055,4.9665,0;3.1454,4.3245,0;4.0965,4.0154,0;3.4784,2.1133,0;2.5273,2.4224,0;3.8143,-2.5772,0;5.0744,-3.2193,0;2.8364,3.3734,0;5.0774,-.801,0;5.9244,-.9811,0;4.3155,-1.1001,0;
Duplicates	ChEBI183745_s0_t0;ChEBI183745_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183745_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183745_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183745_s0_t0.sdf