CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187174_p7 (2529072)

Formula C₂₈H₃₅F₃N₆O₃

MW 560.62

InChIKey ITUSCLRGOZYBSW-AKSBEAQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

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 1.41

logP 3.4221

PSA 113.7

MR 151.108

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.75709

PM7_Total_Energy_ev -7311.54012

PM7_Electronic_Energy_ev -70494.60507

PM7_Dipole_Debye 9.37193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 527.16

PM7_COSMO_Volue_cubic_ang 653.3

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 6.923

PM7_Global_Hardness_ev 3.4615

PM7_Global_Softness_ev 0.2888920988010978

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -0.865375

PM7_Electrophilicity_ev 3.3134927415860176

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

SMILES c1cc(cc2c1c(ncn2)NC(C(=O)[O-])CC[NH+](CCCCc3ccc4c(n3)NCCC4)CCOC)C(F)(F)F

Canonical_SMILES COCC[N@@H+](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/h32,36-37H

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)/p+1/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:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OO-OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:.8679,-.4977,0;-3.2266,-1.3358,0;;-2.3574,-1.8377,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;-4.0945,-1.8324,0;0,1.0056,0;1.7358,1.0056,0;-2.3605,-2.8466,0;-4.1019,-2.8413,0;2.6038,-.4989,0;3.9697,-1.883,0;-4.9598,-1.3245,0;-5.8379,-1.8198,0;-5.8452,-2.8285,0;-.0308,-8.8109,0;-1.4945,-3.3467,0;-.6285,-3.8467,0;.2375,-4.3468,0;2.9696,-3.615,0;1.1035,-4.8469,0;2.4695,-4.4809,0;1.4694,-6.2129,0;.9693,-7.0789,0;3.4697,-2.749,0;-.8675,1.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-3.2327,-3.3536,0;-4.9745,-3.3423,0;2.6037,-2.2489,0;1.9695,-5.3469,0;3.4698,-1.0169,0;4.9697,-1.8831,0;.4693,-7.9449,0;-1.3649,.6356,0;-.37,2.3705,0;-1.735,2.0005,0;.8677,-.9977,0;-3.2256,-.8358,0;-.4326,-.2506,0;-1.924,-1.5884,0;.8679,2.0135,0;3.9064,1.258,0;-5.2777,-.9386,0;-4.6353,-.9441,0;-6.331,-1.9026,0;-6.0046,-1.3484,0;-6.0203,-3.2969,0;-6.3369,-2.7377,0;-.4638,-8.5608,0;.4022,-9.0609,0;-.2808,-9.2439,0;-1.2445,-2.9137,0;-1.7445,-3.7797,0;-.3785,-3.4137,0;-.8785,-4.2797,0;.4875,-3.9138,0;-.0126,-4.7798,0;3.4026,-3.865,0;2.5366,-3.3649,0;1.3535,-4.4139,0;.8534,-5.2799,0;2.0365,-4.2309,0;2.9025,-4.731,0;1.0364,-5.9629,0;1.9024,-6.4629,0;1.4023,-7.3289,0;.5363,-6.8289,0;3.9026,-2.999,0;-4.9775,-3.8423,0;2.1706,-2.4989,0;2.4025,-5.597,0;

Duplicates CHEMBL5187174_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p7.sdf

Formula	C₂₈H₃₅F₃N₆O₃
MW	560.62
InChIKey	ITUSCLRGOZYBSW-AKSBEAQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
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	1.41
logP	3.4221
PSA	113.7
MR	151.108
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.75709
PM7_Total_Energy_ev	-7311.54012
PM7_Electronic_Energy_ev	-70494.60507
PM7_Dipole_Debye	9.37193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	527.16
PM7_COSMO_Volue_cubic_ang	653.3
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	6.923
PM7_Global_Hardness_ev	3.4615
PM7_Global_Softness_ev	0.2888920988010978
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-0.865375
PM7_Electrophilicity_ev	3.3134927415860176
OPENEYE_Name	(2~{S})-4-[(~{R})-2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]ammonio]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoate
SMILES	c1cc(cc2c1c(ncn2)NC(C(=O)[O-])CC[NH+](CCCCc3ccc4c(n3)NCCC4)CCOC)C(F)(F)F
Canonical_SMILES	COCC[N@@H+](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/h32,36-37H
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)/p+1/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:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OO-OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:.8679,-.4977,0;-3.2266,-1.3358,0;;-2.3574,-1.8377,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;-4.0945,-1.8324,0;0,1.0056,0;1.7358,1.0056,0;-2.3605,-2.8466,0;-4.1019,-2.8413,0;2.6038,-.4989,0;3.9697,-1.883,0;-4.9598,-1.3245,0;-5.8379,-1.8198,0;-5.8452,-2.8285,0;-.0308,-8.8109,0;-1.4945,-3.3467,0;-.6285,-3.8467,0;.2375,-4.3468,0;2.9696,-3.615,0;1.1035,-4.8469,0;2.4695,-4.4809,0;1.4694,-6.2129,0;.9693,-7.0789,0;3.4697,-2.749,0;-.8675,1.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-3.2327,-3.3536,0;-4.9745,-3.3423,0;2.6037,-2.2489,0;1.9695,-5.3469,0;3.4698,-1.0169,0;4.9697,-1.8831,0;.4693,-7.9449,0;-1.3649,.6356,0;-.37,2.3705,0;-1.735,2.0005,0;.8677,-.9977,0;-3.2256,-.8358,0;-.4326,-.2506,0;-1.924,-1.5884,0;.8679,2.0135,0;3.9064,1.258,0;-5.2777,-.9386,0;-4.6353,-.9441,0;-6.331,-1.9026,0;-6.0046,-1.3484,0;-6.0203,-3.2969,0;-6.3369,-2.7377,0;-.4638,-8.5608,0;.4022,-9.0609,0;-.2808,-9.2439,0;-1.2445,-2.9137,0;-1.7445,-3.7797,0;-.3785,-3.4137,0;-.8785,-4.2797,0;.4875,-3.9138,0;-.0126,-4.7798,0;3.4026,-3.865,0;2.5366,-3.3649,0;1.3535,-4.4139,0;.8534,-5.2799,0;2.0365,-4.2309,0;2.9025,-4.731,0;1.0364,-5.9629,0;1.9024,-6.4629,0;1.4023,-7.3289,0;.5363,-6.8289,0;3.9026,-2.999,0;-4.9775,-3.8423,0;2.1706,-2.4989,0;2.4025,-5.597,0;
Duplicates	CHEMBL5187174_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187174_p7.sdf