CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14955_p0 (12142)

Formula C₂₅H₃₆F₃N₅O₃

MW 511.59

InChIKey MCRWZBYTLVCCJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.05

logP 3.2671

PSA 79.82

MR 133.969

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.57685

PM7_Total_Energy_ev -6770.2261

PM7_Electronic_Energy_ev -64764.59979

PM7_Dipole_Debye 7.36562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 475.76

PM7_COSMO_Volue_cubic_ang 610.5

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.160827397260274

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

SMILES c1c(ncnc1N2CC3CC2CN3C(=O)C4(CCC(C4)NC5CCOCC5OC)C(C)C)C(F)(F)F

Canonical_SMILES CO[C@@H]1COCC[C@@H]1N[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

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/t16-,17+,18+,19+,20-,24+/m1/s1

AuxInfo 1/0/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)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7307,.0062,0;1.7381,-1.9987,0;2.6022,-.4944,0;.8671,-.4981,0;-3.2753,1.8885,0;-4.6839,4.4429,0;-4.2745,3.529,0;-2.6659,8.3754,0;-.4473,.4988,0;-3.0714,4.6167,0;0,1.018,0;-1.7572,0,0;-2.393,9.3428,0;-4.0628,9.8139,0;-.8786,1.5322,0;-.8638,-.5038,0;-3.9427,5.1166,0;-3.6359,8.1321,0;-4.3357,8.8464,0;-3.2805,3.6385,0;-1.4363,4.4518,0;-.5453,3.3536,0;-6.8137,10.0389,0;-1.5399,3.4572,0;3.4657,.01,0;2.6102,-1.4994,0;.8666,-1.4981,0;;-1.7572,1.018,0;-2.9188,6.5358,0;-4.1399,1.386,0;-3.0901,10.067,0;-5.9126,9.6053,0;2.9613,.8734,0;3.9701,-.8535,0;4.3291,.5144,0;1.7289,.5062,0;1.7378,-2.4987,0;-4.9794,4.8463,0;-5.1162,4.1916,0;-4.7495,3.373,0;-4.1685,3.0404,0;-2.6298,7.8767,0;-2.1685,8.3248,0;-.0511,.8038,0;-.0506,.1945,0;-2.5959,4.4622,0;-2.8687,5.0737,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.9431,9.1247,0;-2.0992,9.7474,0;-4.1018,10.3123,0;-4.5604,9.863,0;-.8786,2.0322,0;-.8602,-1.0038,0;-4.3156,5.4496,0;-4.0489,7.8503,0;-4.6271,8.4401,0;-.939,4.4,0;-1.9336,4.5036,0;-1.3845,4.9491,0;-.5971,2.8563,0;-.4935,3.8509,0;-.048,3.3018,0;-7.0305,9.5884,0;-6.5969,10.4895,0;-7.2643,10.2557,0;-1.5917,2.9599,0;-2.4213,6.4851,0;

Duplicates DB14955_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p0.sdf

Formula	C₂₅H₃₆F₃N₅O₃
MW	511.59
InChIKey	MCRWZBYTLVCCJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.05
logP	3.2671
PSA	79.82
MR	133.969
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.57685
PM7_Total_Energy_ev	-6770.2261
PM7_Electronic_Energy_ev	-64764.59979
PM7_Dipole_Debye	7.36562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	475.76
PM7_COSMO_Volue_cubic_ang	610.5
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.160827397260274
OPENEYE_Name	[(1~{S},3~{R})-1-isopropyl-3-[[(3~{S},4~{S})-3-methoxytetrahydropyran-4-yl]amino]cyclopentyl]-[(1~{S},4~{S},5~{S})-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILES	c1c(ncnc1N2CC3CC2CN3C(=O)C4(CCC(C4)NC5CCOCC5OC)C(C)C)C(F)(F)F
Canonical_SMILES	CO[C@@H]1COCC[C@@H]1N[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
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/t16-,17+,18+,19+,20-,24+/m1/s1
AuxInfo	1/0/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)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7307,.0062,0;1.7381,-1.9987,0;2.6022,-.4944,0;.8671,-.4981,0;-3.2753,1.8885,0;-4.6839,4.4429,0;-4.2745,3.529,0;-2.6659,8.3754,0;-.4473,.4988,0;-3.0714,4.6167,0;0,1.018,0;-1.7572,0,0;-2.393,9.3428,0;-4.0628,9.8139,0;-.8786,1.5322,0;-.8638,-.5038,0;-3.9427,5.1166,0;-3.6359,8.1321,0;-4.3357,8.8464,0;-3.2805,3.6385,0;-1.4363,4.4518,0;-.5453,3.3536,0;-6.8137,10.0389,0;-1.5399,3.4572,0;3.4657,.01,0;2.6102,-1.4994,0;.8666,-1.4981,0;;-1.7572,1.018,0;-2.9188,6.5358,0;-4.1399,1.386,0;-3.0901,10.067,0;-5.9126,9.6053,0;2.9613,.8734,0;3.9701,-.8535,0;4.3291,.5144,0;1.7289,.5062,0;1.7378,-2.4987,0;-4.9794,4.8463,0;-5.1162,4.1916,0;-4.7495,3.373,0;-4.1685,3.0404,0;-2.6298,7.8767,0;-2.1685,8.3248,0;-.0511,.8038,0;-.0506,.1945,0;-2.5959,4.4622,0;-2.8687,5.0737,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.9431,9.1247,0;-2.0992,9.7474,0;-4.1018,10.3123,0;-4.5604,9.863,0;-.8786,2.0322,0;-.8602,-1.0038,0;-4.3156,5.4496,0;-4.0489,7.8503,0;-4.6271,8.4401,0;-.939,4.4,0;-1.9336,4.5036,0;-1.3845,4.9491,0;-.5971,2.8563,0;-.4935,3.8509,0;-.048,3.3018,0;-7.0305,9.5884,0;-6.5969,10.4895,0;-7.2643,10.2557,0;-1.5917,2.9599,0;-2.4213,6.4851,0;
Duplicates	DB14955_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14955_p0.sdf