CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186721_p0 (101220)

Formula C₃₁H₃₅F₃N₈O₃

MW 624.67

InChIKey GMASZVAHNYVURN-QQYWGXKINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.04

logP 4.9858

PSA 107.86

MR 168.887

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.52953

PM7_Total_Energy_ev -8051.93773

PM7_Electronic_Energy_ev -72961.70919

PM7_Dipole_Debye 7.7625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 618.33

PM7_COSMO_Volue_cubic_ang 717.49

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 2.872727460604495

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-~{N}-methyl-4-[[4-[4-morpholino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide

SMILES c1cc(ccc1c2nc3c(ccn3CC(F)(F)F)c(n2)N4CCOCC4)NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C

Canonical_SMILES CN(CCN(C(=O)c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1nc(N2CCOCC2)c2c(n1)n(cc2)CC(F)(F)F)C)C

InChI 1/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)/f/h35-36H

InChI_3D 1S/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)

AuxInfo 1/1/N:26,27,25,1,2,3,4,5,6,7,8,9,10,30,29,21,22,23,24,28,12,13,14,15,11,18,17,16,19,20,31,43,44,45,36,37,33,32,39,38,35,34,40,41,42/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(32,33,34)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s9;s1d2;s3d4;s5d6;s7d8;d11;s11;s12;s13;;;;s21;s22;;;;;;s29;s28;s16d18;d17s18;s10s16s28;s17s21s22;s14s20;s15s20;s19s25s29;s26s27s30;d19;d20;s23s24;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;/rC:-4.4244,-1.3167,0;-3.5548,-2.818,0;-6.157,-7.3398,0;-7.892,-7.3422,0;-5.2942,-1.8205,0;-4.4246,-3.3219,0;-6.1584,-6.3346,0;-7.8934,-6.337,0;;.592,-.8146,0;-.9578,-.311,0;-3.5591,-1.818,0;-7.0238,-7.8385,0;-5.2988,-2.8257,0;-7.0266,-5.8281,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-7.0224,-8.8385,0;-6.1627,-4.3269,0;-2.6933,1.6944,0;-.9583,1.6944,0;-2.6933,2.6996,0;-.9583,2.6996,0;-8.7544,-8.8409,0;-8.7488,-12.8409,0;-7.0168,-12.8385,0;.309,-2.5805,0;-7.8863,-10.3397,0;-7.8849,-11.3397,0;.6179,-3.5315,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-6.1641,-3.3269,0;-7.028,-4.8281,0;-7.8877,-9.3397,0;-7.8835,-12.3397,0;-6.1557,-9.3373,0;-5.296,-4.8257,0;-1.8258,3.2073,0;1.569,-3.2226,0;-.3331,-3.8405,0;.9269,-4.4826,0;-4.4244,-.8167,0;-3.1211,-3.0668,0;-5.724,-7.5898,0;-8.3243,-7.5934,0;-5.7269,-1.5699,0;-4.4225,-3.8219,0;-5.725,-6.0852,0;-8.3275,-6.0889,0;.1545,.4755,0;1.092,-.8146,0;-2.8634,1.2242,0;-3.1858,1.7807,0;-.4658,1.7807,0;-.7882,1.2242,0;-3.1855,2.6118,0;-2.8662,3.1688,0;-.7854,3.1688,0;-.4661,2.6118,0;-8.505,-8.4075,0;-9.0038,-9.2743,0;-9.1878,-8.5915,0;-8.9994,-12.4082,0;-8.4982,-13.2736,0;-9.1815,-13.0915,0;-7.2662,-13.2718,0;-6.7674,-12.4051,0;-6.5834,-13.0879,0;-.1666,-2.735,0;.7845,-2.426,0;-7.3863,-10.339,0;-8.3863,-10.3404,0;-8.3849,-11.3404,0;-7.3849,-11.339,0;-6.5975,-3.0775,0;-7.4614,-4.5787,0;

Duplicates ChEBI186721_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186721_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186721_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186721_p0.sdf

Formula	C₃₁H₃₅F₃N₈O₃
MW	624.67
InChIKey	GMASZVAHNYVURN-QQYWGXKINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.04
logP	4.9858
PSA	107.86
MR	168.887
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.52953
PM7_Total_Energy_ev	-8051.93773
PM7_Electronic_Energy_ev	-72961.70919
PM7_Dipole_Debye	7.7625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	618.33
PM7_COSMO_Volue_cubic_ang	717.49
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	2.872727460604495
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-~{N}-methyl-4-[[4-[4-morpholino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
SMILES	c1cc(ccc1c2nc3c(ccn3CC(F)(F)F)c(n2)N4CCOCC4)NC(=O)Nc5ccc(cc5)C(=O)N(C)CCN(C)C
Canonical_SMILES	CN(CCN(C(=O)c1ccc(cc1)NC(=O)Nc1ccc(cc1)c1nc(N2CCOCC2)c2c(n1)n(cc2)CC(F)(F)F)C)C
InChI	1/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)/f/h35-36H
InChI_3D	1S/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)
AuxInfo	1/1/N:26,27,25,1,2,3,4,5,6,7,8,9,10,30,29,21,22,23,24,28,12,13,14,15,11,18,17,16,19,20,31,43,44,45,36,37,33,32,39,38,35,34,40,41,42/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(32,33,34)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;s9;s1d2;s3d4;s5d6;s7d8;d11;s11;s12;s13;;;;s21;s22;;;;;;s29;s28;s16d18;d17s18;s10s16s28;s17s21s22;s14s20;s15s20;s19s25s29;s26s27s30;d19;d20;s23s24;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;/rC:-4.4244,-1.3167,0;-3.5548,-2.818,0;-6.157,-7.3398,0;-7.892,-7.3422,0;-5.2942,-1.8205,0;-4.4246,-3.3219,0;-6.1584,-6.3346,0;-7.8934,-6.337,0;;.592,-.8146,0;-.9578,-.311,0;-3.5591,-1.818,0;-7.0238,-7.8385,0;-5.2988,-2.8257,0;-7.0266,-5.8281,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-7.0224,-8.8385,0;-6.1627,-4.3269,0;-2.6933,1.6944,0;-.9583,1.6944,0;-2.6933,2.6996,0;-.9583,2.6996,0;-8.7544,-8.8409,0;-8.7488,-12.8409,0;-7.0168,-12.8385,0;.309,-2.5805,0;-7.8863,-10.3397,0;-7.8849,-11.3397,0;.6179,-3.5315,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-6.1641,-3.3269,0;-7.028,-4.8281,0;-7.8877,-9.3397,0;-7.8835,-12.3397,0;-6.1557,-9.3373,0;-5.296,-4.8257,0;-1.8258,3.2073,0;1.569,-3.2226,0;-.3331,-3.8405,0;.9269,-4.4826,0;-4.4244,-.8167,0;-3.1211,-3.0668,0;-5.724,-7.5898,0;-8.3243,-7.5934,0;-5.7269,-1.5699,0;-4.4225,-3.8219,0;-5.725,-6.0852,0;-8.3275,-6.0889,0;.1545,.4755,0;1.092,-.8146,0;-2.8634,1.2242,0;-3.1858,1.7807,0;-.4658,1.7807,0;-.7882,1.2242,0;-3.1855,2.6118,0;-2.8662,3.1688,0;-.7854,3.1688,0;-.4661,2.6118,0;-8.505,-8.4075,0;-9.0038,-9.2743,0;-9.1878,-8.5915,0;-8.9994,-12.4082,0;-8.4982,-13.2736,0;-9.1815,-13.0915,0;-7.2662,-13.2718,0;-6.7674,-12.4051,0;-6.5834,-13.0879,0;-.1666,-2.735,0;.7845,-2.426,0;-7.3863,-10.339,0;-8.3863,-10.3404,0;-8.3849,-11.3404,0;-7.3849,-11.339,0;-6.5975,-3.0775,0;-7.4614,-4.5787,0;
Duplicates	ChEBI186721_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186721_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186721_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186721_p0.sdf