CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09195_p0 (8844)

Formula C₂₁H₂₆F₃N₅

MW 405.47

InChIKey BNRMWKUVWLKDQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.5618

PSA 37.19

MR 111.806

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.61644

PM7_Total_Energy_ev -5257.39534

PM7_Electronic_Energy_ev -40571.87459

PM7_Dipole_Debye 4.18101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 412.67

PM7_COSMO_Volue_cubic_ang 478.13

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.556013523666416

OPENEYE_Name (1~{S},8~{R})-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.0^{2,6}]undeca-2,4-diene

SMILES c1cc(cc(c1)N2CCN(CC2)CCc3nnc4n3CC5C4CCC5)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)N1CCN(CC1)CCc1nnc2n1C[C@H]1[C@@H]2CCC1)(F)F

InChI 1/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2

InChI_3D 1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1

AuxInfo 1/0/N:9,1,11,2,3,10,19,20,15,16,13,14,4,12,18,5,6,17,8,7,21,27,28,29,23,22,26,25,24/E:(9,10)(11,12)(22,23,24)/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;;;;s13;s14;s7s10;s11s12s17;s8;s19;s5;d7;d8s22;s7s8s12;s6s13s14;s15s16s20;s21;s21;s21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:-7.6296,7.5696,0;-8.6243,7.4659,0;-7.0418,6.7542,0;-8.4491,5.7396,0;-9.037,6.555,0;-7.4485,5.8351,0;-2.628,.0038,0;-3.9337,.9598,0;;-.8135,-.5882,0;-.308,.9554,0;-2.1261,1.55,0;-5.8691,5.1275,0;-7.2763,4.113,0;-5.2813,4.3122,0;-6.6885,3.2977,0;-1.6243,.0038,0;-1.3119,.9579,0;-4.5185,1.771,0;-5.1033,2.5821,0;-10.032,6.4555,0;-3.4392,-.5809,0;-4.2462,.0098,0;-2.9336,.9561,0;-6.8637,5.0239,0;-5.6881,3.3933,0;-9.9326,5.4605,0;-10.1315,7.4506,0;-11.0271,6.3561,0;-7.4252,8.0259,0;-8.9167,7.8714,0;-6.5445,6.8061,0;-8.6555,5.2842,0;.4572,.2023,0;.249,-.4336,0;-.4798,-.9605,0;-1.1489,-.959,0;-.3591,1.4528,0;.1813,1.0582,0;-2.4621,1.9203,0;-1.7921,1.9221,0;-6.0061,5.6084,0;-5.4191,5.3455,0;-7.6253,3.7549,0;-7.6893,4.3949,0;-4.9334,4.6713,0;-4.8668,4.0327,0;-6.5543,2.8161,0;-7.1392,3.081,0;-1.7794,-.4715,0;-1.019,.5527,0;-4.9241,1.4786,0;-4.1129,2.0634,0;-5.5089,2.2897,0;-4.6977,2.8745,0;

Duplicates DB09195_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p0.sdf

Formula	C₂₁H₂₆F₃N₅
MW	405.47
InChIKey	BNRMWKUVWLKDQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.5618
PSA	37.19
MR	111.806
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.61644
PM7_Total_Energy_ev	-5257.39534
PM7_Electronic_Energy_ev	-40571.87459
PM7_Dipole_Debye	4.18101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	412.67
PM7_COSMO_Volue_cubic_ang	478.13
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.556013523666416
OPENEYE_Name	(1~{S},8~{R})-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.0^{2,6}]undeca-2,4-diene
SMILES	c1cc(cc(c1)N2CCN(CC2)CCc3nnc4n3CC5C4CCC5)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)N1CCN(CC1)CCc1nnc2n1C[C@H]1[C@@H]2CCC1)(F)F
InChI	1/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2
InChI_3D	1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1
AuxInfo	1/0/N:9,1,11,2,3,10,19,20,15,16,13,14,4,12,18,5,6,17,8,7,21,27,28,29,23,22,26,25,24/E:(9,10)(11,12)(22,23,24)/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;;;;s13;s14;s7s10;s11s12s17;s8;s19;s5;d7;d8s22;s7s8s12;s6s13s14;s15s16s20;s21;s21;s21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;/rC:-7.6296,7.5696,0;-8.6243,7.4659,0;-7.0418,6.7542,0;-8.4491,5.7396,0;-9.037,6.555,0;-7.4485,5.8351,0;-2.628,.0038,0;-3.9337,.9598,0;;-.8135,-.5882,0;-.308,.9554,0;-2.1261,1.55,0;-5.8691,5.1275,0;-7.2763,4.113,0;-5.2813,4.3122,0;-6.6885,3.2977,0;-1.6243,.0038,0;-1.3119,.9579,0;-4.5185,1.771,0;-5.1033,2.5821,0;-10.032,6.4555,0;-3.4392,-.5809,0;-4.2462,.0098,0;-2.9336,.9561,0;-6.8637,5.0239,0;-5.6881,3.3933,0;-9.9326,5.4605,0;-10.1315,7.4506,0;-11.0271,6.3561,0;-7.4252,8.0259,0;-8.9167,7.8714,0;-6.5445,6.8061,0;-8.6555,5.2842,0;.4572,.2023,0;.249,-.4336,0;-.4798,-.9605,0;-1.1489,-.959,0;-.3591,1.4528,0;.1813,1.0582,0;-2.4621,1.9203,0;-1.7921,1.9221,0;-6.0061,5.6084,0;-5.4191,5.3455,0;-7.6253,3.7549,0;-7.6893,4.3949,0;-4.9334,4.6713,0;-4.8668,4.0327,0;-6.5543,2.8161,0;-7.1392,3.081,0;-1.7794,-.4715,0;-1.019,.5527,0;-4.9241,1.4786,0;-4.1129,2.0634,0;-5.5089,2.2897,0;-4.6977,2.8745,0;
Duplicates	DB09195_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p0.sdf