CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194697 (2537330)

Formula C₂₈H₃₂ClF₂N₇O₃

MW 588.06

InChIKey YJEGTRPXGMXUTO-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.66

logP 4.9615

PSA 113.41

MR 160.358

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.70402

PM7_Total_Energy_ev -7257.62205

PM7_Electronic_Energy_ev -76392.99596

PM7_Dipole_Debye 5.00289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 499.58

PM7_COSMO_Volue_cubic_ang 670.12

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 2.9590720720720722

OPENEYE_Name ~{N}-[(1~{R},3~{S},5~{R})-1-[5-chloro-4-[[(2~{S})-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-5-methyl-3-piperidyl]acetamide

SMILES c1cc(cc2c1n(c(=O)c3c2NC(C(CO3)(F)F)C4CC4)C)Nc5c(cnc(n5)N6CC(CC(C6)NC(=O)C)C)Cl

Canonical_SMILES C[C@@H]1C[C@H](NC(=O)C)CN(C1)c1ncc(c(n1)Nc1ccc2c(c1)c1N[C@@H](C3CC3)C(COc1c(=O)n2C)(F)F)Cl

InChI 1/C28H32ClF2N7O3/c1-14-8-18(33-15(2)39)12-38(11-14)27-32-10-20(29)25(36-27)34-17-6-7-21-19(9-17)22-23(26(40)37(21)3)41-13-28(30,31)24(35-22)16-4-5-16/h6-7,9-10,14,16,18,24,35H,4-5,8,11-13H2,1-3H3,(H,33,39)(H,32,34,36)/f/h33-34H

InChI_3D 1S/C28H32ClF2N7O3/c1-14-8-18(33-15(2)39)12-38(11-14)27-32-10-20(29)25(36-27)34-17-6-7-21-19(9-17)22-23(26(40)37(21)3)41-13-28(30,31)24(35-22)16-4-5-16/h6-7,9-10,14,16,18,24,35H,4-5,8,11-13H2,1-3H3,(H,33,39)(H,32,34,36)/t14-,18+,24+/m1/s1

AuxInfo 1/1/N:27,26,28,15,16,2,1,17,3,4,18,19,20,22,14,21,7,24,5,8,6,11,12,23,9,13,10,25,41,39,40,29,35,34,31,30,32,33,37,36,38/E:(4,5)(30,31)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s8;;s5;d11;s12;;;s15;;;;;s15s16;s17s18;s21;s17s19;s20s23;s14;s22;;s4d10;d9s10;s11s23;s6s13s28;s10s18s19;s7s9;s14s24;d13;d14;s12s20;s25;s25;s8;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s34;s35;/rC:-1.5142,-3.8726,0;-.6481,-3.3726,0;-1.5142,-1.8726,0;0,1.0051,0;-2.3802,-2.3726,0;-2.3802,-3.3726,0;-.6481,-2.3726,0;;.8674,-.4976,0;1.7348,1.0051,0;-3.2462,-1.8726,0;-4.1122,-2.3726,0;-4.1122,-3.3726,0;2.709,5.2911,0;-3.402,1.9793,0;-4.2418,2.5221,0;4.3462,2.5028,0;3.4743,1.0026,0;2.6111,2.5077,0;-5.3379,-1.0517,0;-4.2932,1.5215,0;4.3462,1.5027,0;-3.7773,-.1507,0;3.4831,3.0078,0;-4.7746,-.2254,0;2.0692,6.0596,0;4.9416,-.1429,0;-3.2462,-4.8726,0;.8674,1.5126,0;1.7348,0,0;-3.0972,-.8838,0;-3.2462,-3.8726,0;2.6023,1.5026,0;.8674,-1.4976,0;2.3634,4.3527,0;-4.9783,-3.8726,0;3.6945,5.4609,0;-5.0431,-2.0073,0;-5.7054,.1399,0;-4.6255,.7634,0;-.8653,-.5012,0;-1.5142,-4.3726,0;-.2151,-3.6226,0;-1.5142,-1.3726,0;-.4337,1.2538,0;-3.0619,2.3458,0;-3.0999,1.5808,0;-4.7291,2.6339,0;-4.0472,2.9827,0;4.519,2.9719,0;4.8385,2.415,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;-5.7709,-1.3017,0;-5.678,-.6852,0;-4.7893,1.4597,0;4.8387,1.5891,0;-3.3443,.0993,0;3.8063,3.3893,0;2.4535,6.3795,0;1.6849,5.7397,0;1.7493,6.4438,0;5.4118,.0272,0;4.4714,-.313,0;5.1117,-.6131,0;-2.7462,-4.8726,0;-3.7462,-4.8726,0;-3.2462,-5.3726,0;-2.6194,-.7364,0;1.3004,-1.7476,0;1.8706,4.2678,0;

Duplicates CHEMBL5194697;CHEMBL5205212

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194697.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194697.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194697.sdf

Formula	C₂₈H₃₂ClF₂N₇O₃
MW	588.06
InChIKey	YJEGTRPXGMXUTO-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.66
logP	4.9615
PSA	113.41
MR	160.358
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.70402
PM7_Total_Energy_ev	-7257.62205
PM7_Electronic_Energy_ev	-76392.99596
PM7_Dipole_Debye	5.00289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	499.58
PM7_COSMO_Volue_cubic_ang	670.12
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	2.9590720720720722
OPENEYE_Name	~{N}-[(1~{R},3~{S},5~{R})-1-[5-chloro-4-[[(2~{S})-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-5-methyl-3-piperidyl]acetamide
SMILES	c1cc(cc2c1n(c(=O)c3c2NC(C(CO3)(F)F)C4CC4)C)Nc5c(cnc(n5)N6CC(CC(C6)NC(=O)C)C)Cl
Canonical_SMILES	C[C@@H]1C[C@H](NC(=O)C)CN(C1)c1ncc(c(n1)Nc1ccc2c(c1)c1N[C@@H](C3CC3)C(COc1c(=O)n2C)(F)F)Cl
InChI	1/C28H32ClF2N7O3/c1-14-8-18(33-15(2)39)12-38(11-14)27-32-10-20(29)25(36-27)34-17-6-7-21-19(9-17)22-23(26(40)37(21)3)41-13-28(30,31)24(35-22)16-4-5-16/h6-7,9-10,14,16,18,24,35H,4-5,8,11-13H2,1-3H3,(H,33,39)(H,32,34,36)/f/h33-34H
InChI_3D	1S/C28H32ClF2N7O3/c1-14-8-18(33-15(2)39)12-38(11-14)27-32-10-20(29)25(36-27)34-17-6-7-21-19(9-17)22-23(26(40)37(21)3)41-13-28(30,31)24(35-22)16-4-5-16/h6-7,9-10,14,16,18,24,35H,4-5,8,11-13H2,1-3H3,(H,33,39)(H,32,34,36)/t14-,18+,24+/m1/s1
AuxInfo	1/1/N:27,26,28,15,16,2,1,17,3,4,18,19,20,22,14,21,7,24,5,8,6,11,12,23,9,13,10,25,41,39,40,29,35,34,31,30,32,33,37,36,38/E:(4,5)(30,31)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s8;;s5;d11;s12;;;s15;;;;;s15s16;s17s18;s21;s17s19;s20s23;s14;s22;;s4d10;d9s10;s11s23;s6s13s28;s10s18s19;s7s9;s14s24;d13;d14;s12s20;s25;s25;s8;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s34;s35;/rC:-1.5142,-3.8726,0;-.6481,-3.3726,0;-1.5142,-1.8726,0;0,1.0051,0;-2.3802,-2.3726,0;-2.3802,-3.3726,0;-.6481,-2.3726,0;;.8674,-.4976,0;1.7348,1.0051,0;-3.2462,-1.8726,0;-4.1122,-2.3726,0;-4.1122,-3.3726,0;2.709,5.2911,0;-3.402,1.9793,0;-4.2418,2.5221,0;4.3462,2.5028,0;3.4743,1.0026,0;2.6111,2.5077,0;-5.3379,-1.0517,0;-4.2932,1.5215,0;4.3462,1.5027,0;-3.7773,-.1507,0;3.4831,3.0078,0;-4.7746,-.2254,0;2.0692,6.0596,0;4.9416,-.1429,0;-3.2462,-4.8726,0;.8674,1.5126,0;1.7348,0,0;-3.0972,-.8838,0;-3.2462,-3.8726,0;2.6023,1.5026,0;.8674,-1.4976,0;2.3634,4.3527,0;-4.9783,-3.8726,0;3.6945,5.4609,0;-5.0431,-2.0073,0;-5.7054,.1399,0;-4.6255,.7634,0;-.8653,-.5012,0;-1.5142,-4.3726,0;-.2151,-3.6226,0;-1.5142,-1.3726,0;-.4337,1.2538,0;-3.0619,2.3458,0;-3.0999,1.5808,0;-4.7291,2.6339,0;-4.0472,2.9827,0;4.519,2.9719,0;4.8385,2.415,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;-5.7709,-1.3017,0;-5.678,-.6852,0;-4.7893,1.4597,0;4.8387,1.5891,0;-3.3443,.0993,0;3.8063,3.3893,0;2.4535,6.3795,0;1.6849,5.7397,0;1.7493,6.4438,0;5.4118,.0272,0;4.4714,-.313,0;5.1117,-.6131,0;-2.7462,-4.8726,0;-3.7462,-4.8726,0;-3.2462,-5.3726,0;-2.6194,-.7364,0;1.3004,-1.7476,0;1.8706,4.2678,0;
Duplicates	CHEMBL5194697;CHEMBL5205212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194697.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194697.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194697.sdf