CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17121_s0_p0_t0 (13357)

Formula C₁₃H₁₆F₃N₅O

MW 315.3

InChIKey NGFUHJWVBKTNOE-IYIXNDBCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.1533

PSA 84.23

MR 81.1458

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.70296

PM7_Total_Energy_ev -4434.728

PM7_Electronic_Energy_ev -27573.22274

PM7_Dipole_Debye 7.05033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 322.95

PM7_COSMO_Volue_cubic_ang 343.94

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.6990894922071393

OPENEYE_Name ~{N}-[~{N}-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboxamidine

SMILES c1cc(ccc1NC(=N)NC(=N)N2CCCC2)OC(F)(F)F

Canonical_SMILES N=C(Nc1ccc(cc1)OC(F)(F)F)NC(=N)N1CCCC1

InChI 1/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)/f/h17-20H

InChI_3D 1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)

AuxInfo 1/1/N:9,10,1,2,3,4,11,12,5,6,8,7,13,20,21,22,15,14,17,18,16,19/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)/F:m/E:m/rA:38nCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;;w7;w8;s7s11s12;s5s8;s7s8;s6s13;s13;s13;s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;/rC:-2.1056,6.0361,0;-.3706,6.0388,0;-2.1072,7.0413,0;-.3722,7.044,0;-1.2374,5.5399,0;-1.2404,7.5503,0;.4993,2.5426,0;-.369,4.0413,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1099,9.799,0;1.3645,3.0439,0;.4962,4.5426,0;.5008,1.5426,0;-1.2358,4.5399,0;-.3675,3.0413,0;-1.2431,9.3003,0;-2.6086,8.9322,0;-1.6112,10.6658,0;-2.9767,10.2977,0;-2.5379,5.7848,0;.0624,5.7888,0;-2.5413,7.2894,0;.0612,7.2934,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.7979,2.7946,0;.9296,4.2933,0;-1.6685,4.2893,0;-.8001,2.7906,0;

Duplicates DB17121_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p0_t0.sdf

Formula	C₁₃H₁₆F₃N₅O
MW	315.3
InChIKey	NGFUHJWVBKTNOE-IYIXNDBCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.1533
PSA	84.23
MR	81.1458
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.70296
PM7_Total_Energy_ev	-4434.728
PM7_Electronic_Energy_ev	-27573.22274
PM7_Dipole_Debye	7.05033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	322.95
PM7_COSMO_Volue_cubic_ang	343.94
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.6990894922071393
OPENEYE_Name	~{N}-[~{N}-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboxamidine
SMILES	c1cc(ccc1NC(=N)NC(=N)N2CCCC2)OC(F)(F)F
Canonical_SMILES	N=C(Nc1ccc(cc1)OC(F)(F)F)NC(=N)N1CCCC1
InChI	1/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)/f/h17-20H
InChI_3D	1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)
AuxInfo	1/1/N:9,10,1,2,3,4,11,12,5,6,8,7,13,20,21,22,15,14,17,18,16,19/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)/F:m/E:m/rA:38nCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;;w7;w8;s7s11s12;s5s8;s7s8;s6s13;s13;s13;s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;/rC:-2.1056,6.0361,0;-.3706,6.0388,0;-2.1072,7.0413,0;-.3722,7.044,0;-1.2374,5.5399,0;-1.2404,7.5503,0;.4993,2.5426,0;-.369,4.0413,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1099,9.799,0;1.3645,3.0439,0;.4962,4.5426,0;.5008,1.5426,0;-1.2358,4.5399,0;-.3675,3.0413,0;-1.2431,9.3003,0;-2.6086,8.9322,0;-1.6112,10.6658,0;-2.9767,10.2977,0;-2.5379,5.7848,0;.0624,5.7888,0;-2.5413,7.2894,0;.0612,7.2934,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.7979,2.7946,0;.9296,4.2933,0;-1.6685,4.2893,0;-.8001,2.7906,0;
Duplicates	DB17121_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p0_t0.sdf