CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09195_p7 (8845)

Formula C₂₁H₂₇F₃N₅

MW 406.48

InChIKey BNRMWKUVWLKDQJ-LKOVHQRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.776

PSA 38.39

MR 112.769

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.68186

PM7_Total_Energy_ev -5264.51542

PM7_Electronic_Energy_ev -40594.25553

PM7_Dipole_Debye 9.73398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.736

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 416.33

PM7_COSMO_Volue_cubic_ang 477.58

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 11.736

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -7.8485

PM7_Electronigativity_ev 7.8485

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 7.922694823151126

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

SMILES c1cc(cc(c1)N2CC[NH+](CC2)CCc3nnc4n3CC5C4CCC5)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)N1CC[NH+](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/p+1/fC21H27F3N5/h27H/q+1

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/p+1/t15-,18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNN+FFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-4.921,8.4466,0;-5.7485,9.008,0;-4.9967,7.4442,0;-6.7268,7.5749,0;-6.651,8.5773,0;-5.9,7.0033,0;-2.628,.0038,0;-3.9337,.9598,0;;-.8135,-.5882,0;-.308,.9554,0;-2.1261,1.55,0;-5.1479,5.4446,0;-6.8777,5.5753,0;-5.2236,4.4424,0;-6.9534,4.5731,0;-1.6243,.0038,0;-1.3119,.9579,0;-4.5185,1.771,0;-5.1033,2.5821,0;-7.4761,9.1423,0;-3.4392,-.5809,0;-4.2462,.0098,0;-2.9336,.9561,0;-5.9753,6.0062,0;-6.1267,4.0017,0;-8.0411,8.3172,0;-6.9111,9.9674,0;-8.3012,9.7073,0;-4.4707,8.6639,0;-5.7108,9.5066,0;-4.5829,7.1635,0;-7.178,7.3596,0;.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;-4.9428,5.9006,0;-4.6633,5.3214,0;-7.3753,5.5263,0;-7.012,6.057,0;-4.7261,4.4928,0;-5.0866,3.9615,0;-7.1611,4.1183,0;-7.4377,4.6977,0;-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;-6.4768,3.6446,0;

Duplicates DB09195_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p7.sdf

Formula	C₂₁H₂₇F₃N₅
MW	406.48
InChIKey	BNRMWKUVWLKDQJ-LKOVHQRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.776
PSA	38.39
MR	112.769
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.68186
PM7_Total_Energy_ev	-5264.51542
PM7_Electronic_Energy_ev	-40594.25553
PM7_Dipole_Debye	9.73398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.736
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	416.33
PM7_COSMO_Volue_cubic_ang	477.58
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	11.736
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-7.8485
PM7_Electronigativity_ev	7.8485
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	7.922694823151126
OPENEYE_Name	(1~{S},8~{R})-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.0^{2,6}]undeca-2,4-diene
SMILES	c1cc(cc(c1)N2CC[NH+](CC2)CCc3nnc4n3CC5C4CCC5)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)N1CC[NH+](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/p+1/fC21H27F3N5/h27H/q+1
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/p+1/t15-,18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCNNNNN+FFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-4.921,8.4466,0;-5.7485,9.008,0;-4.9967,7.4442,0;-6.7268,7.5749,0;-6.651,8.5773,0;-5.9,7.0033,0;-2.628,.0038,0;-3.9337,.9598,0;;-.8135,-.5882,0;-.308,.9554,0;-2.1261,1.55,0;-5.1479,5.4446,0;-6.8777,5.5753,0;-5.2236,4.4424,0;-6.9534,4.5731,0;-1.6243,.0038,0;-1.3119,.9579,0;-4.5185,1.771,0;-5.1033,2.5821,0;-7.4761,9.1423,0;-3.4392,-.5809,0;-4.2462,.0098,0;-2.9336,.9561,0;-5.9753,6.0062,0;-6.1267,4.0017,0;-8.0411,8.3172,0;-6.9111,9.9674,0;-8.3012,9.7073,0;-4.4707,8.6639,0;-5.7108,9.5066,0;-4.5829,7.1635,0;-7.178,7.3596,0;.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;-4.9428,5.9006,0;-4.6633,5.3214,0;-7.3753,5.5263,0;-7.012,6.057,0;-4.7261,4.4928,0;-5.0866,3.9615,0;-7.1611,4.1183,0;-7.4377,4.6977,0;-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;-6.4768,3.6446,0;
Duplicates	DB09195_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09195_p7.sdf