CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187174_p0 (2529071)

Formula C₂₈H₃₅F₃N₆O₃

MW 560.62

InChIKey ITUSCLRGOZYBSW-VUHNTPKONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.7

logP 4.8392

PSA 112.5

MR 149.85

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.60527

PM7_Total_Energy_ev -7312.08638

PM7_Electronic_Energy_ev -72299.66638

PM7_Dipole_Debye 2.88833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.18

PM7_LUMO_Energy_ev -1.563

PM7_COSMO_Area_square_ang 506.4

PM7_COSMO_Volue_cubic_ang 671.59

PM7_Electron_Affinity_ev 1.563

PM7_Ionization_Energy_ev 8.18

PM7_Energy_Gap_ev 6.617

PM7_Global_Hardness_ev 3.3085

PM7_Global_Softness_ev 0.3022517757291824

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -0.827125

PM7_Electrophilicity_ev 3.5864458591506727

OPENEYE_Name (2~{S})-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid

SMILES c1cc(cc2c1c(ncn2)NC(C(=O)O)CCN(CCCCc3ccc4c(n3)NCCC4)CCOC)C(F)(F)F

Canonical_SMILES COCCN(CC[C@@H](C(=O)O)Nc1ncnc2c1ccc(c2)C(F)(F)F)CCCCc1ccc2c(n1)NCCC2

InChI 1/C28H35F3N6O3/c1-40-16-15-37(13-3-2-6-21-9-7-19-5-4-12-32-25(19)35-21)14-11-23(27(38)39)36-26-22-10-8-20(28(29,30)31)17-24(22)33-18-34-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/f/h32,36,38H

InChI_3D 1S/C28H35F3N6O3/c1-40-16-15-37(13-3-2-6-21-9-7-19-5-4-12-32-25(19)35-21)14-11-23(27(38)39)36-26-22-10-8-20(28(29,30)31)17-24(22)33-18-34-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/t23-/m0/s1

AuxInfo 1/1/N:18,20,21,16,15,19,2,3,4,1,22,17,23,24,25,26,5,6,8,9,11,7,27,10,12,13,14,28,38,39,40,32,29,30,31,33,34,35,36,37/E:(29,30,31)(38,39)/F:18,20,21,16,15,19,2,3,4,1,22,17,23,24,25,26,5,6,8,9,11,7,27,10,12,13,14,28,38,39,40,32,29,30,31,33,34,36,35,37/E:(29,30,31)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s5d7;s4;d8;s7;;s8;s15;s16;;s11;s19;s20;;s21;s22;;s25;s14s22;s9;d6s10;s6d13;d11s12;s12s17;s13s27;s23s24s25;d14;s14;s18s26;s28;s28;s28;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s36;/rC:.8679,-.4977,0;-4.536,-3.7212,0;;-3.5323,-3.7213,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;-5.0393,-4.5853,0;0,1.0056,0;1.7358,1.0056,0;-3.0305,-4.5965,0;-4.5412,-5.4627,0;2.6038,-.4989,0;4.3357,-2.499,0;-6.0426,-4.578,0;-6.5554,-5.446,0;-6.0574,-6.3233,0;3.9693,-8.0612,0;-2.0305,-4.5966,0;-1.0305,-4.5967,0;-.0305,-4.5968,0;2.9696,-2.865,0;.9695,-4.5969,0;2.4696,-3.7309,0;2.4694,-5.463,0;2.9694,-6.3291,0;3.4697,-1.999,0;-.8675,1.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-3.5324,-5.4717,0;-5.0465,-6.3328,0;2.6037,-1.4989,0;1.9695,-4.5969,0;5.2018,-1.9991,0;4.3356,-3.499,0;3.4693,-7.1951,0;-1.3649,.6356,0;-.37,2.3705,0;-1.735,2.0005,0;.8677,-.9977,0;-4.7851,-3.2877,0;-.4326,-.2506,0;-3.2816,-3.2887,0;.8679,2.0135,0;3.9064,1.258,0;-6.5109,-4.4027,0;-5.9518,-4.0863,0;-6.941,-5.7643,0;-6.9355,-5.1212,0;-5.9749,-6.8164,0;-6.5286,-6.4905,0;4.4023,-7.8112,0;3.5362,-8.3111,0;4.2192,-8.4942,0;-2.0304,-4.0966,0;-2.0305,-5.0966,0;-1.0304,-4.0967,0;-1.0305,-5.0967,0;-.0304,-4.0968,0;-.0305,-5.0968,0;3.4026,-3.115,0;2.5367,-2.6149,0;.9696,-4.0969,0;.9695,-5.0969,0;2.9026,-3.981,0;2.0366,-3.4809,0;2.0364,-5.713,0;2.9025,-5.213,0;3.4024,-6.0791,0;2.5364,-6.579,0;3.7197,-1.566,0;-4.799,-6.7673,0;2.1707,-1.7489,0;4.7686,-3.7491,0;

Duplicates CHEMBL5187174_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p0.sdf

Formula	C₂₈H₃₅F₃N₆O₃
MW	560.62
InChIKey	ITUSCLRGOZYBSW-VUHNTPKONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.7
logP	4.8392
PSA	112.5
MR	149.85
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.60527
PM7_Total_Energy_ev	-7312.08638
PM7_Electronic_Energy_ev	-72299.66638
PM7_Dipole_Debye	2.88833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.18
PM7_LUMO_Energy_ev	-1.563
PM7_COSMO_Area_square_ang	506.4
PM7_COSMO_Volue_cubic_ang	671.59
PM7_Electron_Affinity_ev	1.563
PM7_Ionization_Energy_ev	8.18
PM7_Energy_Gap_ev	6.617
PM7_Global_Hardness_ev	3.3085
PM7_Global_Softness_ev	0.3022517757291824
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-0.827125
PM7_Electrophilicity_ev	3.5864458591506727
OPENEYE_Name	(2~{S})-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
SMILES	c1cc(cc2c1c(ncn2)NC(C(=O)O)CCN(CCCCc3ccc4c(n3)NCCC4)CCOC)C(F)(F)F
Canonical_SMILES	COCCN(CC[C@@H](C(=O)O)Nc1ncnc2c1ccc(c2)C(F)(F)F)CCCCc1ccc2c(n1)NCCC2
InChI	1/C28H35F3N6O3/c1-40-16-15-37(13-3-2-6-21-9-7-19-5-4-12-32-25(19)35-21)14-11-23(27(38)39)36-26-22-10-8-20(28(29,30)31)17-24(22)33-18-34-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/f/h32,36,38H
InChI_3D	1S/C28H35F3N6O3/c1-40-16-15-37(13-3-2-6-21-9-7-19-5-4-12-32-25(19)35-21)14-11-23(27(38)39)36-26-22-10-8-20(28(29,30)31)17-24(22)33-18-34-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/t23-/m0/s1
AuxInfo	1/1/N:18,20,21,16,15,19,2,3,4,1,22,17,23,24,25,26,5,6,8,9,11,7,27,10,12,13,14,28,38,39,40,32,29,30,31,33,34,35,36,37/E:(29,30,31)(38,39)/F:18,20,21,16,15,19,2,3,4,1,22,17,23,24,25,26,5,6,8,9,11,7,27,10,12,13,14,28,38,39,40,32,29,30,31,33,34,36,35,37/E:(29,30,31)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s5d7;s4;d8;s7;;s8;s15;s16;;s11;s19;s20;;s21;s22;;s25;s14s22;s9;d6s10;s6d13;d11s12;s12s17;s13s27;s23s24s25;d14;s14;s18s26;s28;s28;s28;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;s36;/rC:.8679,-.4977,0;-4.536,-3.7212,0;;-3.5323,-3.7213,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;-5.0393,-4.5853,0;0,1.0056,0;1.7358,1.0056,0;-3.0305,-4.5965,0;-4.5412,-5.4627,0;2.6038,-.4989,0;4.3357,-2.499,0;-6.0426,-4.578,0;-6.5554,-5.446,0;-6.0574,-6.3233,0;3.9693,-8.0612,0;-2.0305,-4.5966,0;-1.0305,-4.5967,0;-.0305,-4.5968,0;2.9696,-2.865,0;.9695,-4.5969,0;2.4696,-3.7309,0;2.4694,-5.463,0;2.9694,-6.3291,0;3.4697,-1.999,0;-.8675,1.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-3.5324,-5.4717,0;-5.0465,-6.3328,0;2.6037,-1.4989,0;1.9695,-4.5969,0;5.2018,-1.9991,0;4.3356,-3.499,0;3.4693,-7.1951,0;-1.3649,.6356,0;-.37,2.3705,0;-1.735,2.0005,0;.8677,-.9977,0;-4.7851,-3.2877,0;-.4326,-.2506,0;-3.2816,-3.2887,0;.8679,2.0135,0;3.9064,1.258,0;-6.5109,-4.4027,0;-5.9518,-4.0863,0;-6.941,-5.7643,0;-6.9355,-5.1212,0;-5.9749,-6.8164,0;-6.5286,-6.4905,0;4.4023,-7.8112,0;3.5362,-8.3111,0;4.2192,-8.4942,0;-2.0304,-4.0966,0;-2.0305,-5.0966,0;-1.0304,-4.0967,0;-1.0305,-5.0967,0;-.0304,-4.0968,0;-.0305,-5.0968,0;3.4026,-3.115,0;2.5367,-2.6149,0;.9696,-4.0969,0;.9695,-5.0969,0;2.9026,-3.981,0;2.0366,-3.4809,0;2.0364,-5.713,0;2.9025,-5.213,0;3.4024,-6.0791,0;2.5364,-6.579,0;3.7197,-1.566,0;-4.799,-6.7673,0;2.1707,-1.7489,0;4.7686,-3.7491,0;
Duplicates	CHEMBL5187174_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p0.sdf