CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12427_p0 (10189)

Formula C₃₁H₃₅F₇N₄O₂

MW 628.64

InChIKey XWNBGDJPEXZSQM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.6

logP 6.6105

PSA 47.1

MR 160.704

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.30035

PM7_Total_Energy_ev -8876.68399

PM7_Electronic_Energy_ev -82815.68471

PM7_Dipole_Debye 3.74922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -1.426

PM7_COSMO_Area_square_ang 574.95

PM7_COSMO_Volue_cubic_ang 718.56

PM7_Electron_Affinity_ev 1.426

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.612068826437679

OPENEYE_Name (2~{R},4~{S})-4-[(2~{S},8~{a}~{S})-6-oxo-1,3,4,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazin-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)N4CCN5C(=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)N1CCN2[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

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/t19-,24+,25+,27-/m1/s1

AuxInfo 1/0/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)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.5758,.7509,0;-5.4433,.2432,0;-9.217,2.2621,0;-8.915,.5535,0;-10.5456,1.1461,0;-4.567,-1.2542,0;-3.7082,.2535,0;-8.5716,1.4982,0;-10.2023,2.0908,0;-9.9037,.3726,0;-3.6994,-.7465,0;-5.4433,-.762,0;2.6938,-.3126,0;-5.2201,1.2162,0;3.2858,.5022,0;2.6938,1.3168,0;-2.1602,2.6431,0;-1.8556,.935,0;-3.1497,2.4666,0;.868,-.4979,0;;.868,1.5137,0;-2.8451,.7585,0;1.736,1.0058,0;-1.5181,1.8764,0;-2.8298,-1.2402,0;-7.0244,2.7899,0;-5.5242,2.9214,0;-6.8488,1.8054,0;-10.8444,2.8575,0;-10.2453,-.5673,0;1.736,-.0013,0;-3.4973,1.5234,0;0,1.0058,0;-5.8644,1.981,0;3.0028,-1.2637,0;-5.5603,.2759,0;-6.3064,-1.267,0;-11.611,2.2154,0;-10.0777,3.4995,0;-11.4864,3.6241,0;-9.3054,-.9088,0;-11.1851,-.2257,0;-10.5868,-1.5071,0;-4.578,1.2509,0;-5.8771,.4919,0;-9.0463,2.732,0;-8.5923,.1715,0;-11.0383,1.0604,0;-4.5626,-1.7542,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-1.7271,2.8931,0;-2.3316,3.1128,0;-1.8541,.435,0;-1.3628,.8501,0;-3.1497,2.9666,0;-3.642,2.5544,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-2.6723,.2894,0;1.3023,.7571,0;-1.1971,2.2597,0;-2.583,-.8053,0;-3.0766,-1.675,0;-2.3949,-1.487,0;-7.5166,2.7021,0;-6.5322,2.8777,0;-7.1122,3.2821,0;-5.054,2.7513,0;-5.9943,3.0915,0;-5.3541,3.3915,0;-6.761,1.3132,0;

Duplicates DB12427_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p0.sdf

Formula	C₃₁H₃₅F₇N₄O₂
MW	628.64
InChIKey	XWNBGDJPEXZSQM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.6
logP	6.6105
PSA	47.1
MR	160.704
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.30035
PM7_Total_Energy_ev	-8876.68399
PM7_Electronic_Energy_ev	-82815.68471
PM7_Dipole_Debye	3.74922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-1.426
PM7_COSMO_Area_square_ang	574.95
PM7_COSMO_Volue_cubic_ang	718.56
PM7_Electron_Affinity_ev	1.426
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.612068826437679
OPENEYE_Name	(2~{R},4~{S})-4-[(2~{S},8~{a}~{S})-6-oxo-1,3,4,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazin-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)N4CCN5C(=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)N1CCN2[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
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/t19-,24+,25+,27-/m1/s1
AuxInfo	1/0/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)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.5758,.7509,0;-5.4433,.2432,0;-9.217,2.2621,0;-8.915,.5535,0;-10.5456,1.1461,0;-4.567,-1.2542,0;-3.7082,.2535,0;-8.5716,1.4982,0;-10.2023,2.0908,0;-9.9037,.3726,0;-3.6994,-.7465,0;-5.4433,-.762,0;2.6938,-.3126,0;-5.2201,1.2162,0;3.2858,.5022,0;2.6938,1.3168,0;-2.1602,2.6431,0;-1.8556,.935,0;-3.1497,2.4666,0;.868,-.4979,0;;.868,1.5137,0;-2.8451,.7585,0;1.736,1.0058,0;-1.5181,1.8764,0;-2.8298,-1.2402,0;-7.0244,2.7899,0;-5.5242,2.9214,0;-6.8488,1.8054,0;-10.8444,2.8575,0;-10.2453,-.5673,0;1.736,-.0013,0;-3.4973,1.5234,0;0,1.0058,0;-5.8644,1.981,0;3.0028,-1.2637,0;-5.5603,.2759,0;-6.3064,-1.267,0;-11.611,2.2154,0;-10.0777,3.4995,0;-11.4864,3.6241,0;-9.3054,-.9088,0;-11.1851,-.2257,0;-10.5868,-1.5071,0;-4.578,1.2509,0;-5.8771,.4919,0;-9.0463,2.732,0;-8.5923,.1715,0;-11.0383,1.0604,0;-4.5626,-1.7542,0;3.6573,.8368,0;3.6574,.1676,0;2.4905,1.7736,0;3.1268,1.5668,0;-1.7271,2.8931,0;-2.3316,3.1128,0;-1.8541,.435,0;-1.3628,.8501,0;-3.1497,2.9666,0;-3.642,2.5544,0;1.1887,-.8815,0;.5468,-.8811,0;-.1701,-.4702,0;-.4925,.0864,0;.5459,1.8961,0;1.1901,1.8961,0;-2.6723,.2894,0;1.3023,.7571,0;-1.1971,2.2597,0;-2.583,-.8053,0;-3.0766,-1.675,0;-2.3949,-1.487,0;-7.5166,2.7021,0;-6.5322,2.8777,0;-7.1122,3.2821,0;-5.054,2.7513,0;-5.9943,3.0915,0;-5.3541,3.3915,0;-6.761,1.3132,0;
Duplicates	DB12427_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12427_p0.sdf