CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14955_p7 (12143)

Formula C₂₅H₃₇F₃N₅O₃

MW 512.6

InChIKey MCRWZBYTLVCCJJ-QXNGPSJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.05

logP 1.85

PSA 84.4

MR 135.226

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.08273

PM7_Total_Energy_ev -6777.66571

PM7_Electronic_Energy_ev -68004.17408

PM7_Dipole_Debye 9.69543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.757

PM7_LUMO_Energy_ev -3.505

PM7_COSMO_Area_square_ang 447.61

PM7_COSMO_Volue_cubic_ang 613

PM7_Electron_Affinity_ev 3.505

PM7_Ionization_Energy_ev 11.757

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -7.631

PM7_Electronigativity_ev 7.631

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 7.056733034415899

OPENEYE_Name [(1~{R},3~{S})-3-isopropyl-3-[(1~{S},4~{S},5~{S})-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentyl]-[(3~{S},4~{S})-3-methoxytetrahydropyran-4-yl]ammonium

SMILES c1c(ncnc1N2CC3CC2CN3C(=O)C4(CCC(C4)[NH2+]C5CCOCC5OC)C(C)C)C(F)(F)F

Canonical_SMILES CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2c1ncnc(c1)C(F)(F)F

InChI 1/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3/p+1/fC25H37F3N5O3/h31H/q+1

InChI_3D 1S/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3/p+1/t16-,17+,18+,19+,20-,24+/m1/s1

AuxInfo 1/1/N:21,22,23,6,8,7,13,9,1,10,11,12,14,2,24,17,16,15,18,19,3,4,5,20,25,34,35,36,26,27,30,28,29,31,33,32/E:(1,2)(26,27,28)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;;s6;;;;;;s8;;s9s11;s9s12;s6s10;s8;s14s18;s5s7s10;;;;s20s21s22;s3;d2s3;s2d4;s4s11s16;s5s12s15;s17s18;d5;s13s14;s19s23;s25;s25;s25;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s30;s30;/rC:1.7307,.0062,0;1.7381,-1.9987,0;2.6022,-.4944,0;.8671,-.4981,0;-2.6247,1.5154,0;-1.2312,4.0781,0;-1.6352,3.1618,0;-4.8736,8.1275,0;-.4473,.4988,0;-2.8447,4.2423,0;0,1.018,0;-1.7572,0,0;-4.807,9.1305,0;-3.0758,9.0156,0;-.8786,1.5322,0;-.8638,-.5038,0;-1.9764,4.7474,0;-4.0409,7.5736,0;-3.1424,8.0126,0;-2.6299,3.2654,0;-4.4788,4.0678,0;-5.3633,2.9644,0;-.4082,8.3071,0;-4.3693,3.0738,0;3.4657,.01,0;2.6102,-1.4994,0;.8666,-1.4981,0;;-1.7572,1.018,0;-3.0087,6.1605,0;-3.4892,1.0129,0;-3.9078,9.5796,0;-1.4025,8.2,0;2.9613,.8734,0;3.9701,-.8535,0;4.3291,.5144,0;1.7289,.5062,0;1.7378,-2.4987,0;-.9381,4.4832,0;-.7975,3.8293,0;-1.1593,3.0086,0;-1.7383,2.6726,0;-5.0745,7.6696,0;-5.3593,8.2462,0;-.0511,.8038,0;-.0506,.1945,0;-3.3193,4.0851,0;-3.0501,4.6982,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-5.304,9.0755,0;-4.9484,9.6101,0;-2.8723,9.4723,0;-2.5905,8.8954,0;-.8786,2.0322,0;-.8602,-1.0038,0;-1.6055,5.0826,0;-4.3866,7.2124,0;-3.0038,7.5322,0;-4.9758,4.0131,0;-3.9818,4.1226,0;-4.5336,4.5648,0;-5.3086,2.4674,0;-5.4181,3.4614,0;-5.8603,2.9096,0;-.4618,8.8042,0;-.3547,7.8099,0;.0889,8.3606,0;-4.3146,2.5769,0;-3.4124,5.8656,0;-2.6049,6.4554,0;

Duplicates DB14955_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p7.sdf

Formula	C₂₅H₃₇F₃N₅O₃
MW	512.6
InChIKey	MCRWZBYTLVCCJJ-QXNGPSJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.05
logP	1.85
PSA	84.4
MR	135.226
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.08273
PM7_Total_Energy_ev	-6777.66571
PM7_Electronic_Energy_ev	-68004.17408
PM7_Dipole_Debye	9.69543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.757
PM7_LUMO_Energy_ev	-3.505
PM7_COSMO_Area_square_ang	447.61
PM7_COSMO_Volue_cubic_ang	613
PM7_Electron_Affinity_ev	3.505
PM7_Ionization_Energy_ev	11.757
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-7.631
PM7_Electronigativity_ev	7.631
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	7.056733034415899
OPENEYE_Name	[(1~{R},3~{S})-3-isopropyl-3-[(1~{S},4~{S},5~{S})-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]cyclopentyl]-[(3~{S},4~{S})-3-methoxytetrahydropyran-4-yl]ammonium
SMILES	c1c(ncnc1N2CC3CC2CN3C(=O)C4(CCC(C4)[NH2+]C5CCOCC5OC)C(C)C)C(F)(F)F
Canonical_SMILES	CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@](C1)(C(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2c1ncnc(c1)C(F)(F)F
InChI	1/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3/p+1/fC25H37F3N5O3/h31H/q+1
InChI_3D	1S/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3/p+1/t16-,17+,18+,19+,20-,24+/m1/s1
AuxInfo	1/1/N:21,22,23,6,8,7,13,9,1,10,11,12,14,2,24,17,16,15,18,19,3,4,5,20,25,34,35,36,26,27,30,28,29,31,33,32/E:(1,2)(26,27,28)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;;s6;;;;;;s8;;s9s11;s9s12;s6s10;s8;s14s18;s5s7s10;;;;s20s21s22;s3;d2s3;s2d4;s4s11s16;s5s12s15;s17s18;d5;s13s14;s19s23;s25;s25;s25;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s30;s30;/rC:1.7307,.0062,0;1.7381,-1.9987,0;2.6022,-.4944,0;.8671,-.4981,0;-2.6247,1.5154,0;-1.2312,4.0781,0;-1.6352,3.1618,0;-4.8736,8.1275,0;-.4473,.4988,0;-2.8447,4.2423,0;0,1.018,0;-1.7572,0,0;-4.807,9.1305,0;-3.0758,9.0156,0;-.8786,1.5322,0;-.8638,-.5038,0;-1.9764,4.7474,0;-4.0409,7.5736,0;-3.1424,8.0126,0;-2.6299,3.2654,0;-4.4788,4.0678,0;-5.3633,2.9644,0;-.4082,8.3071,0;-4.3693,3.0738,0;3.4657,.01,0;2.6102,-1.4994,0;.8666,-1.4981,0;;-1.7572,1.018,0;-3.0087,6.1605,0;-3.4892,1.0129,0;-3.9078,9.5796,0;-1.4025,8.2,0;2.9613,.8734,0;3.9701,-.8535,0;4.3291,.5144,0;1.7289,.5062,0;1.7378,-2.4987,0;-.9381,4.4832,0;-.7975,3.8293,0;-1.1593,3.0086,0;-1.7383,2.6726,0;-5.0745,7.6696,0;-5.3593,8.2462,0;-.0511,.8038,0;-.0506,.1945,0;-3.3193,4.0851,0;-3.0501,4.6982,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-5.304,9.0755,0;-4.9484,9.6101,0;-2.8723,9.4723,0;-2.5905,8.8954,0;-.8786,2.0322,0;-.8602,-1.0038,0;-1.6055,5.0826,0;-4.3866,7.2124,0;-3.0038,7.5322,0;-4.9758,4.0131,0;-3.9818,4.1226,0;-4.5336,4.5648,0;-5.3086,2.4674,0;-5.4181,3.4614,0;-5.8603,2.9096,0;-.4618,8.8042,0;-.3547,7.8099,0;.0889,8.3606,0;-4.3146,2.5769,0;-3.4124,5.8656,0;-2.6049,6.4554,0;
Duplicates	DB14955_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p7.sdf