CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15091_p0 (12228)

Formula C₁₇H₁₉F₃N₆O

MW 380.38

InChIKey WYQFJHHDOKWSHR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.2367

PSA 78.32

MR 96.5444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.47193

PM7_Total_Energy_ev -5153.73885

PM7_Electronic_Energy_ev -38670.16664

PM7_Dipole_Debye 9.51564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 355.68

PM7_COSMO_Volue_cubic_ang 419.78

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.9979523462193045

OPENEYE_Name (3~{S},4~{R})-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-12-yl)-~{N}-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

SMILES c1c[nH]c2c1n3c(cnc3cn2)C4CN(CC4CC)C(=O)NCC(F)(F)F

Canonical_SMILES CC[C@@H]1CN(C[C@@H]1c1cnc2n1c1cc[nH]c1nc2)C(=O)NCC(F)(F)F

InChI 1/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1

AuxInfo 1/1/N:14,15,1,3,2,8,11,10,16,13,12,4,5,7,6,9,17,25,26,27,20,18,19,23,22,21,24/E:(18,19,20)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4;;s7;;;;s5s10;s11s12;;s13s14;;s16;s2d7;s6d8;s3s6;s4s5s7;s9s10s11;s9s16;d9;s17;s17;s17;s1;s2;s3;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s20;s23;/rC:3.2641,-.4148,0;;4.1854,-.0047,0;2.5895,.3345,0;.9156,-.4022,0;3.0937,1.2078,0;1.077,1.2078,0;1.584,2.0818,0;1.0719,-4.6943,0;1.6974,-3.0244,0;.0875,-3.203,0;1.2878,-2.1122,0;.2924,-2.2226,0;-2.4437,-1.9465,0;-1.4487,-2.0469,0;2.1002,-6.0881,0;2.212,-7.0818,0;.0999,.9951,0;2.5923,2.0818,0;4.0799,.9981,0;1.5812,.3442,0;.9602,-3.7006,0;1.9884,-5.0944,0;.2672,-5.288,0;3.2057,-6.9701,0;1.2182,-7.1936,0;2.3238,-8.0756,0;3.1601,-.9039,0;-.4318,-.2521,0;4.6184,-.2547,0;1.3344,2.5151,0;2.1291,-2.7721,0;1.9942,-3.4267,0;-.1138,-3.6607,0;-.3887,-3.0504,0;1.7627,-1.9557,0;.2899,-1.7226,0;-2.4939,-2.444,0;-2.3935,-1.449,0;-2.9412,-1.8963,0;-1.4989,-2.5444,0;-1.3985,-1.5494,0;1.6033,-6.144,0;2.5971,-6.0322,0;4.4515,1.3327,0;2.3908,-4.7975,0;

Duplicates DB15091_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p0.sdf

Formula	C₁₇H₁₉F₃N₆O
MW	380.38
InChIKey	WYQFJHHDOKWSHR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.2367
PSA	78.32
MR	96.5444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.47193
PM7_Total_Energy_ev	-5153.73885
PM7_Electronic_Energy_ev	-38670.16664
PM7_Dipole_Debye	9.51564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	355.68
PM7_COSMO_Volue_cubic_ang	419.78
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.9979523462193045
OPENEYE_Name	(3~{S},4~{R})-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-12-yl)-~{N}-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILES	c1c[nH]c2c1n3c(cnc3cn2)C4CN(CC4CC)C(=O)NCC(F)(F)F
Canonical_SMILES	CC[C@@H]1CN(C[C@@H]1c1cnc2n1c1cc[nH]c1nc2)C(=O)NCC(F)(F)F
InChI	1/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1
AuxInfo	1/1/N:14,15,1,3,2,8,11,10,16,13,12,4,5,7,6,9,17,25,26,27,20,18,19,23,22,21,24/E:(18,19,20)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;d4;;s7;;;;s5s10;s11s12;;s13s14;;s16;s2d7;s6d8;s3s6;s4s5s7;s9s10s11;s9s16;d9;s17;s17;s17;s1;s2;s3;s8;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s20;s23;/rC:3.2641,-.4148,0;;4.1854,-.0047,0;2.5895,.3345,0;.9156,-.4022,0;3.0937,1.2078,0;1.077,1.2078,0;1.584,2.0818,0;1.0719,-4.6943,0;1.6974,-3.0244,0;.0875,-3.203,0;1.2878,-2.1122,0;.2924,-2.2226,0;-2.4437,-1.9465,0;-1.4487,-2.0469,0;2.1002,-6.0881,0;2.212,-7.0818,0;.0999,.9951,0;2.5923,2.0818,0;4.0799,.9981,0;1.5812,.3442,0;.9602,-3.7006,0;1.9884,-5.0944,0;.2672,-5.288,0;3.2057,-6.9701,0;1.2182,-7.1936,0;2.3238,-8.0756,0;3.1601,-.9039,0;-.4318,-.2521,0;4.6184,-.2547,0;1.3344,2.5151,0;2.1291,-2.7721,0;1.9942,-3.4267,0;-.1138,-3.6607,0;-.3887,-3.0504,0;1.7627,-1.9557,0;.2899,-1.7226,0;-2.4939,-2.444,0;-2.3935,-1.449,0;-2.9412,-1.8963,0;-1.4989,-2.5444,0;-1.3985,-1.5494,0;1.6033,-6.144,0;2.5971,-6.0322,0;4.4515,1.3327,0;2.3908,-4.7975,0;
Duplicates	DB15091_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15091_p0.sdf