CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183465_s0_t0 (98276)

Formula C₁₈H₂₅FN₄O₃

MW 364.42

InChIKey IEYDKWLGOBQFKU-YVLNATIJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 2.692

PSA 113.14

MR 97.5301

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.46668

PM7_Total_Energy_ev -4644.15008

PM7_Electronic_Energy_ev -36398.1152

PM7_Dipole_Debye 0.97243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 386.63

PM7_COSMO_Volue_cubic_ang 446.92

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 3.2217926821405545

OPENEYE_Name ~{N}-[(1~{S})-1-carbamoyl-2-methyl-propyl]-1-[(4~{S})-5-fluoro-4-hydroxy-pentyl]indazol-1-ium-2-ide-3-carboxamide

SMILES c1ccc2c(c1)c([n-][n+]2CCCC(CF)O)C(=O)NC(C(=O)N)C(C)C

Canonical_SMILES FC[C@H](CCCn1[nH]c(c2c1cccc2)C(=O)N[C@H](C(=O)N)C(C)C)O

InChI 1/C18H25FN4O3/c1-11(2)15(17(20)25)21-18(26)16-13-7-3-4-8-14(13)23(22-16)9-5-6-12(24)10-19/h3-4,7-8,11-12,15,24H,5-6,9-10H2,1-2H3,(H2,20,25)(H,21,26)/f/h21H,20H2

InChI_3D 1S/C18H26FN4O3/c1-11(2)15(17(20)25)21-18(26)16-13-7-3-4-8-14(13)23(22-16)9-5-6-12(24)10-19/h3-4,7-8,11-12,15,22,24H,5-6,9-10H2,1-2H3,(H2,20,25)(H,21,26)/t12-,15-/m0/s1

AuxInfo 1/1/N:10,11,1,2,12,13,3,4,14,15,17,18,5,6,16,7,9,8,26,21,22,19,20,25,24,23/E:(1,2)/F:m/E:m/CRV:23.5/rA:51cCCCCCCCCCCCCCCCCCCN-N+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;d5;s7;;;;;s12;s12;;s9;s10s11s16;s13s15;s7;d6s14s19;s9;s8s16;d8;d9;s18;s15;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s22;s25;/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;3.6478,-3.6827,0;4.9078,-4.3248,0;3.3119,3.2189,0;3.621,4.1699,0;3.0029,2.2678,0;4.2391,6.072,0;4.2899,-2.4227,0;4.5988,-3.3738,0;3.93,5.121,0;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;2.979,5.43,0;4.5481,7.0231,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;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;3.7874,3.0644,0;2.8364,3.3734,0;3.1454,4.3245,0;4.0965,4.0154,0;3.4784,2.1133,0;2.5273,2.4224,0;4.7146,5.9175,0;3.7635,6.2266,0;3.8143,-2.5772,0;5.0744,-3.2193,0;4.4055,4.9665,0;5.0774,-.801,0;5.9244,-.9811,0;4.3155,-1.1001,0;2.6074,5.0955,0;

Duplicates ChEBI183465_s0_t0;ChEBI183465_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183465_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183465_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183465_s0_t0.sdf

Formula	C₁₈H₂₅FN₄O₃
MW	364.42
InChIKey	IEYDKWLGOBQFKU-YVLNATIJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	2.692
PSA	113.14
MR	97.5301
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.46668
PM7_Total_Energy_ev	-4644.15008
PM7_Electronic_Energy_ev	-36398.1152
PM7_Dipole_Debye	0.97243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	386.63
PM7_COSMO_Volue_cubic_ang	446.92
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	3.2217926821405545
OPENEYE_Name	~{N}-[(1~{S})-1-carbamoyl-2-methyl-propyl]-1-[(4~{S})-5-fluoro-4-hydroxy-pentyl]indazol-1-ium-2-ide-3-carboxamide
SMILES	c1ccc2c(c1)c([n-][n+]2CCCC(CF)O)C(=O)NC(C(=O)N)C(C)C
Canonical_SMILES	FC[C@H](CCCn1[nH]c(c2c1cccc2)C(=O)N[C@H](C(=O)N)C(C)C)O
InChI	1/C18H25FN4O3/c1-11(2)15(17(20)25)21-18(26)16-13-7-3-4-8-14(13)23(22-16)9-5-6-12(24)10-19/h3-4,7-8,11-12,15,24H,5-6,9-10H2,1-2H3,(H2,20,25)(H,21,26)/f/h21H,20H2
InChI_3D	1S/C18H26FN4O3/c1-11(2)15(17(20)25)21-18(26)16-13-7-3-4-8-14(13)23(22-16)9-5-6-12(24)10-19/h3-4,7-8,11-12,15,22,24H,5-6,9-10H2,1-2H3,(H2,20,25)(H,21,26)/t12-,15-/m0/s1
AuxInfo	1/1/N:10,11,1,2,12,13,3,4,14,15,17,18,5,6,16,7,9,8,26,21,22,19,20,25,24,23/E:(1,2)/F:m/E:m/CRV:23.5/rA:51cCCCCCCCCCCCCCCCCCCN-N+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;d5;s7;;;;;s12;s12;;s9;s10s11s16;s13s15;s7;d6s14s19;s9;s8s16;d8;d9;s18;s15;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s21;s21;s22;s25;/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;3.6478,-3.6827,0;4.9078,-4.3248,0;3.3119,3.2189,0;3.621,4.1699,0;3.0029,2.2678,0;4.2391,6.072,0;4.2899,-2.4227,0;4.5988,-3.3738,0;3.93,5.121,0;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;2.979,5.43,0;4.5481,7.0231,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;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;3.7874,3.0644,0;2.8364,3.3734,0;3.1454,4.3245,0;4.0965,4.0154,0;3.4784,2.1133,0;2.5273,2.4224,0;4.7146,5.9175,0;3.7635,6.2266,0;3.8143,-2.5772,0;5.0744,-3.2193,0;4.4055,4.9665,0;5.0774,-.801,0;5.9244,-.9811,0;4.3155,-1.1001,0;2.6074,5.0955,0;
Duplicates	ChEBI183465_s0_t0;ChEBI183465_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183465_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183465_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183465_s0_t0.sdf