CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12513 (10278)

Formula C₃₃H₄₄F₂N₂O₃

MW 554.72

InChIKey RJCWBNBKOKFWNY-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.68

logP 7.12068

PSA 87.03

MR 151.256

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.66514

PM7_Total_Energy_ev -6837.60704

PM7_Electronic_Energy_ev -75195.55946

PM7_Dipole_Debye 7.3642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 503.71

PM7_COSMO_Volue_cubic_ang 689.52

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -5.5455

PM7_Electronigativity_ev 5.5455

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 3.4611784186831738

OPENEYE_Name ~{N}-[(4~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{S},14~{a}~{R},14~{b}~{S})-11-cyano-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8~{a},14~{a},14~{b}-decahydropicen-4~{a}-yl]-2,2-difluoro-propanamide

SMILES C(#N)C1=CC2(C3=CC(=O)C4C5CC(CCC5(CCC4(C3(CCC2C(C1=O)(C)C)C)C)NC(=O)C(C)(F)F)(C)C)C

Canonical_SMILES N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)NC(=O)C(F)(F)C)C

InChI 1/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/f/h37H

InChI_3D 1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1

AuxInfo 1/1/N:30,31,27,28,25,26,29,32,9,10,14,11,13,12,2,3,15,1,4,18,6,17,5,16,7,8,24,21,19,20,22,33,23,39,40,34,35,36,37,38/E:(1,2)(3,4)(34,35)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d3;d2;s2;s4;;;s9;;s11;;s13;;s6;s9;s15s16;s3s5s17;s5s10;s7s17;s11s16s20;s12s13s18;s14s15;s19;s20;s21;s21;s22;s24;s24;;s8s32;t1;s8s23;d6;d7;d8;s33;s33;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s35;/rC:-.8646,1.5245,0;2.6401,2.5522,0;.8832,1.536,0;.0015,1.0247,0;2.6493,1.5422,0;3.5105,3.0678,0;;7.6795,.724,0;2.6562,-.5039,0;3.5418,.0098,0;5.281,1.0517,0;6.1565,1.5628,0;7.0072,3.0915,0;6.9982,4.0965,0;5.2574,4.0777,0;4.3987,2.5674,0;1.7702,.0051,0;5.2686,3.0777,0;1.7692,1.0293,0;3.5317,1.0396,0;.8855,-.5114,0;4.4023,1.5534,0;6.1432,2.582,0;6.1179,4.5898,0;2.6365,.5315,0;3.524,2.0396,0;2.0146,-1.8484,0;.2439,-1.2784,0;5.2662,2.057,0;4.9756,5.9155,0;7.2253,5.9448,0;9.4226,-.2567,0;8.5511,.2337,0;-1.7308,2.0243,0;7.6684,1.7239,0;3.4996,4.0677,0;-.8664,-.4993,0;6.8191,.2144,0;8.0607,-.6379,0;9.0414,1.1052,0;2.2046,2.7978,0;.8817,2.036,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4592,0;5.6042,.6702,0;4.9615,.6671,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;4.3943,3.0674,0;1.3365,.2538,0;5.6992,3.3318,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;4.024,2.0434,0;3.024,2.0357,0;3.5201,2.5396,0;2.3966,-1.5258,0;1.6326,-2.171,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.0769,-1.6619,0;-.1396,-.9576,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;9.1774,-.6924,0;9.6678,.1791,0;9.8584,-.5018,0;8.0986,1.9787,0;

Duplicates DB12513

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12513.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12513.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12513.sdf

Formula	C₃₃H₄₄F₂N₂O₃
MW	554.72
InChIKey	RJCWBNBKOKFWNY-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.68
logP	7.12068
PSA	87.03
MR	151.256
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.66514
PM7_Total_Energy_ev	-6837.60704
PM7_Electronic_Energy_ev	-75195.55946
PM7_Dipole_Debye	7.3642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	503.71
PM7_COSMO_Volue_cubic_ang	689.52
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-5.5455
PM7_Electronigativity_ev	5.5455
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	3.4611784186831738
OPENEYE_Name	~{N}-[(4~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{S},14~{a}~{R},14~{b}~{S})-11-cyano-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8~{a},14~{a},14~{b}-decahydropicen-4~{a}-yl]-2,2-difluoro-propanamide
SMILES	C(#N)C1=CC2(C3=CC(=O)C4C5CC(CCC5(CCC4(C3(CCC2C(C1=O)(C)C)C)C)NC(=O)C(C)(F)F)(C)C)C
Canonical_SMILES	N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)NC(=O)C(F)(F)C)C
InChI	1/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/f/h37H
InChI_3D	1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1
AuxInfo	1/1/N:30,31,27,28,25,26,29,32,9,10,14,11,13,12,2,3,15,1,4,18,6,17,5,16,7,8,24,21,19,20,22,33,23,39,40,34,35,36,37,38/E:(1,2)(3,4)(34,35)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d3;d2;s2;s4;;;s9;;s11;;s13;;s6;s9;s15s16;s3s5s17;s5s10;s7s17;s11s16s20;s12s13s18;s14s15;s19;s20;s21;s21;s22;s24;s24;;s8s32;t1;s8s23;d6;d7;d8;s33;s33;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s35;/rC:-.8646,1.5245,0;2.6401,2.5522,0;.8832,1.536,0;.0015,1.0247,0;2.6493,1.5422,0;3.5105,3.0678,0;;7.6795,.724,0;2.6562,-.5039,0;3.5418,.0098,0;5.281,1.0517,0;6.1565,1.5628,0;7.0072,3.0915,0;6.9982,4.0965,0;5.2574,4.0777,0;4.3987,2.5674,0;1.7702,.0051,0;5.2686,3.0777,0;1.7692,1.0293,0;3.5317,1.0396,0;.8855,-.5114,0;4.4023,1.5534,0;6.1432,2.582,0;6.1179,4.5898,0;2.6365,.5315,0;3.524,2.0396,0;2.0146,-1.8484,0;.2439,-1.2784,0;5.2662,2.057,0;4.9756,5.9155,0;7.2253,5.9448,0;9.4226,-.2567,0;8.5511,.2337,0;-1.7308,2.0243,0;7.6684,1.7239,0;3.4996,4.0677,0;-.8664,-.4993,0;6.8191,.2144,0;8.0607,-.6379,0;9.0414,1.1052,0;2.2046,2.7978,0;.8817,2.036,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4592,0;5.6042,.6702,0;4.9615,.6671,0;6.648,1.6547,0;6.3311,1.0943,0;7.4988,3.1828,0;7.1825,2.6232,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;4.3943,3.0674,0;1.3365,.2538,0;5.6992,3.3318,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;4.024,2.0434,0;3.024,2.0357,0;3.5201,2.5396,0;2.3966,-1.5258,0;1.6326,-2.171,0;2.3372,-2.2304,0;.6274,-1.5992,0;-.0769,-1.6619,0;-.1396,-.9576,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;9.1774,-.6924,0;9.6678,.1791,0;9.8584,-.5018,0;8.0986,1.9787,0;
Duplicates	DB12513
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12513.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12513.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12513.sdf