CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12427_p7 (10190)

Formula C₃₁H₃₆F₇N₄O₂

MW 629.65

InChIKey XWNBGDJPEXZSQM-QQYZJRPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.6

logP 6.8247

PSA 48.3

MR 161.667

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.88071

PM7_Total_Energy_ev -8883.83849

PM7_Electronic_Energy_ev -87135.23187

PM7_Dipole_Debye 11.82882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.881

PM7_LUMO_Energy_ev -3.831

PM7_COSMO_Area_square_ang 545.02

PM7_COSMO_Volue_cubic_ang 709.61

PM7_Electron_Affinity_ev 3.831

PM7_Ionization_Energy_ev 11.881

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -7.856

PM7_Electronigativity_ev 7.856

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 7.666675279503106

OPENEYE_Name (2~{R},4~{S})-4-[(2~{S},8~{a}~{S})-6-oxo-2,3,4,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-ium-2-yl]-~{N}-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methyl-phenyl)-~{N}-methyl-piperidine-1-carboxamide

SMILES c1cc(cc(c1C2CC(CCN2C(=O)N(C)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)[NH+]4CCN5C(=O)CCC5C4)C)F

Canonical_SMILES Fc1ccc(c(c1)C)[C@H]1C[C@H](CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)[N@H+]1CCN2[C@H](C1)CCC2=O

InChI 1/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/p+1/fC31H36F7N4O2/h40H/q+1

InChI_3D 1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/p+1/t19-,24+,25+,27-/m1/s1

AuxInfo 1/1/N:26,27,28,2,16,1,15,17,19,21,20,6,3,4,5,18,22,11,29,8,9,10,12,25,24,7,23,13,14,30,31,38,39,40,41,42,43,44,35,34,32,33,36,37/E:(13,14)(21,22)(30,31)(33,34,35,36,37,38)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s3d5;d4s5;s6d7;s2d6;;;s13;s15;;;s17;;s20;;s7s18;s16s22;s17s18;s11;;;s8s27;s9;s10;s13s20s24;s14s19s23;s21s22s25;s14s28s29;d13;d14;s12;s30;s30;s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s34;/rC:-4.7028,3.3649,0;-5.3482,4.1356,0;-6.0547,-1.5601,0;-4.3196,-1.5577,0;-5.1849,-3.0615,0;-4.0179,5.2495,0;-3.7183,3.5404,0;-5.1908,-1.0563,0;-6.0561,-2.5601,0;-4.3122,-2.5628,0;-3.3726,4.4788,0;-5.009,5.0818,0;2.6938,-.3126,0;-4.3343,2.1962,0;3.2858,.5022,0;2.6938,1.3168,0;-2.586,.1935,0;-1.7228,1.6986,0;-3.4579,.6936,0;.868,-.4979,0;;.868,1.5137,0;-2.5948,2.1987,0;1.736,1.0058,0;-1.7228,.6986,0;-2.3874,4.65,0;-6.1959,.6908,0;-6.0663,2.1911,0;-5.1959,.6937,0;-6.9222,-3.0601,0;-3.4454,-3.0615,0;1.736,-.0013,0;-3.4668,1.6987,0;0,1.0058,0;-5.1988,1.6937,0;3.0028,-1.2637,0;-4.3372,3.1962,0;-5.651,5.8485,0;-6.4222,-3.9262,0;-7.4222,-2.1941,0;-7.7882,-3.5601,0;-2.9467,-2.1948,0;-3.9442,-3.9283,0;-2.5787,-3.5602,0;-4.8736,2.895,0;-5.8404,4.0478,0;-6.4881,-1.3107,0;-3.8877,-1.3057,0;-5.1856,-3.5615,0;-3.8451,5.7186,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-2.2627,-.1879,0;-2.9059,-.1907,0;-1.5527,2.1688,0;-1.2303,1.6123,0;-3.6267,.2229,0;-3.9509,.7771,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-2.2738,2.582,0;1.3023,.7571,0;-1.55,.2294,0;-2.473,5.1426,0;-2.3018,4.1574,0;-1.8947,4.7356,0;-6.1974,1.1908,0;-6.1945,.1908,0;-6.6959,.6893,0;-5.8176,2.6249,0;-6.3151,1.7574,0;-6.5001,2.4399,0;-4.6959,.6951,0;-.1728,1.475,0;

Duplicates DB12427_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p7.sdf

Formula	C₃₁H₃₆F₇N₄O₂
MW	629.65
InChIKey	XWNBGDJPEXZSQM-QQYZJRPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.6
logP	6.8247
PSA	48.3
MR	161.667
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.88071
PM7_Total_Energy_ev	-8883.83849
PM7_Electronic_Energy_ev	-87135.23187
PM7_Dipole_Debye	11.82882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.881
PM7_LUMO_Energy_ev	-3.831
PM7_COSMO_Area_square_ang	545.02
PM7_COSMO_Volue_cubic_ang	709.61
PM7_Electron_Affinity_ev	3.831
PM7_Ionization_Energy_ev	11.881
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-7.856
PM7_Electronigativity_ev	7.856
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	7.666675279503106
OPENEYE_Name	(2~{R},4~{S})-4-[(2~{S},8~{a}~{S})-6-oxo-2,3,4,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-ium-2-yl]-~{N}-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methyl-phenyl)-~{N}-methyl-piperidine-1-carboxamide
SMILES	c1cc(cc(c1C2CC(CCN2C(=O)N(C)C(c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C)[NH+]4CCN5C(=O)CCC5C4)C)F
Canonical_SMILES	Fc1ccc(c(c1)C)[C@H]1C[C@H](CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)[N@H+]1CCN2[C@H](C1)CCC2=O
InChI	1/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/p+1/fC31H36F7N4O2/h40H/q+1
InChI_3D	1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/p+1/t19-,24+,25+,27-/m1/s1
AuxInfo	1/1/N:26,27,28,2,16,1,15,17,19,21,20,6,3,4,5,18,22,11,29,8,9,10,12,25,24,7,23,13,14,30,31,38,39,40,41,42,43,44,35,34,32,33,36,37/E:(13,14)(21,22)(30,31)(33,34,35,36,37,38)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s3d5;d4s5;s6d7;s2d6;;;s13;s15;;;s17;;s20;;s7s18;s16s22;s17s18;s11;;;s8s27;s9;s10;s13s20s24;s14s19s23;s21s22s25;s14s28s29;d13;d14;s12;s30;s30;s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s34;/rC:-4.7028,3.3649,0;-5.3482,4.1356,0;-6.0547,-1.5601,0;-4.3196,-1.5577,0;-5.1849,-3.0615,0;-4.0179,5.2495,0;-3.7183,3.5404,0;-5.1908,-1.0563,0;-6.0561,-2.5601,0;-4.3122,-2.5628,0;-3.3726,4.4788,0;-5.009,5.0818,0;2.6938,-.3126,0;-4.3343,2.1962,0;3.2858,.5022,0;2.6938,1.3168,0;-2.586,.1935,0;-1.7228,1.6986,0;-3.4579,.6936,0;.868,-.4979,0;;.868,1.5137,0;-2.5948,2.1987,0;1.736,1.0058,0;-1.7228,.6986,0;-2.3874,4.65,0;-6.1959,.6908,0;-6.0663,2.1911,0;-5.1959,.6937,0;-6.9222,-3.0601,0;-3.4454,-3.0615,0;1.736,-.0013,0;-3.4668,1.6987,0;0,1.0058,0;-5.1988,1.6937,0;3.0028,-1.2637,0;-4.3372,3.1962,0;-5.651,5.8485,0;-6.4222,-3.9262,0;-7.4222,-2.1941,0;-7.7882,-3.5601,0;-2.9467,-2.1948,0;-3.9442,-3.9283,0;-2.5787,-3.5602,0;-4.8736,2.895,0;-5.8404,4.0478,0;-6.4881,-1.3107,0;-3.8877,-1.3057,0;-5.1856,-3.5615,0;-3.8451,5.7186,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-2.2627,-.1879,0;-2.9059,-.1907,0;-1.5527,2.1688,0;-1.2303,1.6123,0;-3.6267,.2229,0;-3.9509,.7771,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-2.2738,2.582,0;1.3023,.7571,0;-1.55,.2294,0;-2.473,5.1426,0;-2.3018,4.1574,0;-1.8947,4.7356,0;-6.1974,1.1908,0;-6.1945,.1908,0;-6.6959,.6893,0;-5.8176,2.6249,0;-6.3151,1.7574,0;-6.5001,2.4399,0;-4.6959,.6951,0;-.1728,1.475,0;
Duplicates	DB12427_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p7.sdf