CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193571_p7 (2536078)

Formula C₂₈H₃₅ClF₂N₇O₂

MW 575.08

InChIKey HPQGUGFUKNXBFU-BMWSLEGRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 3.579

PSA 88.75

MR 161.51

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.96027

PM7_Total_Energy_ev -6996.04169

PM7_Electronic_Energy_ev -74292.59677

PM7_Dipole_Debye 15.40944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.573

PM7_LUMO_Energy_ev -3.732

PM7_COSMO_Area_square_ang 496.9

PM7_COSMO_Volue_cubic_ang 672.68

PM7_Electron_Affinity_ev 3.732

PM7_Ionization_Energy_ev 10.573

PM7_Energy_Gap_ev 6.841

PM7_Global_Hardness_ev 3.4205

PM7_Global_Softness_ev 0.29235491887151

PM7_Chemical_Potential_ev -7.1525

PM7_Electronigativity_ev 7.1525

PM7_Back_Donation_Energy_ev -0.855125

PM7_Electrophilicity_ev 7.478183927788335

OPENEYE_Name [(1~{S},3~{R},5~{S})-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]-dimethyl-ammonium

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

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

InChI 1/C28H34ClF2N7O2/c1-15-9-18(36(2)3)13-38(12-15)27-32-11-20(29)25(35-27)33-17-7-8-21-19(10-17)22-23(26(39)37(21)4)40-14-28(30,31)24(34-22)16-5-6-16/h7-8,10-11,15-16,18,24,34H,5-6,9,12-14H2,1-4H3,(H,32,33,35)/p+1/fC28H35ClF2N7O2/h33,36H/q+1

InChI_3D 1S/C28H34ClF2N7O2/c1-15-9-18(36(2)3)13-38(12-15)27-32-11-20(29)25(35-27)33-17-7-8-21-19(10-17)22-23(26(39)37(21)4)40-14-28(30,31)24(34-22)16-5-6-16/h7-8,10-11,15-16,18,24,34H,5-6,9,12-14H2,1-4H3,(H,32,33,35)/p+1/t15-,18+,24-/m0/s1

AuxInfo 1/1/N:25,27,28,26,14,15,2,1,16,3,4,17,18,19,21,20,7,23,5,8,6,11,12,22,9,13,10,24,40,38,39,29,34,31,30,35,32,33,36,37/E:(2,3)(5,6)(30,31)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s8;;s5;d11;s12;;s14;;;;;s14s15;s16s17;s20;s16s18;s19s22;s21;;;;s4d10;d9s10;s11s22;s6s13s26;s10s17s18;s7s9;s23s27s28;d13;s12s19;s24;s24;s8;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;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;-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;4.9416,-.1429,0;-3.2462,-4.8726,0;3.1319,4.9925,0;1.7236,5.1212,0;.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;-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;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;2.812,5.3768,0;3.4518,4.6083,0;3.5162,5.3124,0;1.3393,4.8013,0;2.1078,5.4411,0;1.4036,5.5055,0;-2.6194,-.7364,0;1.3004,-1.7476,0;1.9791,4.0328,0;

Duplicates CHEMBL5193571_p7;CHEMBL5205838_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p7.sdf

Formula	C₂₈H₃₅ClF₂N₇O₂
MW	575.08
InChIKey	HPQGUGFUKNXBFU-BMWSLEGRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	3.579
PSA	88.75
MR	161.51
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.96027
PM7_Total_Energy_ev	-6996.04169
PM7_Electronic_Energy_ev	-74292.59677
PM7_Dipole_Debye	15.40944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.573
PM7_LUMO_Energy_ev	-3.732
PM7_COSMO_Area_square_ang	496.9
PM7_COSMO_Volue_cubic_ang	672.68
PM7_Electron_Affinity_ev	3.732
PM7_Ionization_Energy_ev	10.573
PM7_Energy_Gap_ev	6.841
PM7_Global_Hardness_ev	3.4205
PM7_Global_Softness_ev	0.29235491887151
PM7_Chemical_Potential_ev	-7.1525
PM7_Electronigativity_ev	7.1525
PM7_Back_Donation_Energy_ev	-0.855125
PM7_Electrophilicity_ev	7.478183927788335
OPENEYE_Name	[(1~{S},3~{R},5~{S})-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]-dimethyl-ammonium
SMILES	c1cc(cc2c1n(c(=O)c3c2NC(C(CO3)(F)F)C4CC4)C)Nc5c(cnc(n5)N6CC(CC(C6)[NH+](C)C)C)Cl
Canonical_SMILES	C[C@H]1C[C@H](CN(C1)c1ncc(c(n1)Nc1ccc2c(c1)c1N[C@@H](C3CC3)C(COc1c(=O)n2C)(F)F)Cl)[NH+](C)C
InChI	1/C28H34ClF2N7O2/c1-15-9-18(36(2)3)13-38(12-15)27-32-11-20(29)25(35-27)33-17-7-8-21-19(10-17)22-23(26(39)37(21)4)40-14-28(30,31)24(34-22)16-5-6-16/h7-8,10-11,15-16,18,24,34H,5-6,9,12-14H2,1-4H3,(H,32,33,35)/p+1/fC28H35ClF2N7O2/h33,36H/q+1
InChI_3D	1S/C28H34ClF2N7O2/c1-15-9-18(36(2)3)13-38(12-15)27-32-11-20(29)25(35-27)33-17-7-8-21-19(10-17)22-23(26(39)37(21)4)40-14-28(30,31)24(34-22)16-5-6-16/h7-8,10-11,15-16,18,24,34H,5-6,9,12-14H2,1-4H3,(H,32,33,35)/p+1/t15-,18+,24-/m0/s1
AuxInfo	1/1/N:25,27,28,26,14,15,2,1,16,3,4,17,18,19,21,20,7,23,5,8,6,11,12,22,9,13,10,24,40,38,39,29,34,31,30,35,32,33,36,37/E:(2,3)(5,6)(30,31)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s8;;s5;d11;s12;;s14;;;;;s14s15;s16s17;s20;s16s18;s19s22;s21;;;;s4d10;d9s10;s11s22;s6s13s26;s10s17s18;s7s9;s23s27s28;d13;s12s19;s24;s24;s8;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;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;-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;4.9416,-.1429,0;-3.2462,-4.8726,0;3.1319,4.9925,0;1.7236,5.1212,0;.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;-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;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;2.812,5.3768,0;3.4518,4.6083,0;3.5162,5.3124,0;1.3393,4.8013,0;2.1078,5.4411,0;1.4036,5.5055,0;-2.6194,-.7364,0;1.3004,-1.7476,0;1.9791,4.0328,0;
Duplicates	CHEMBL5193571_p7;CHEMBL5205838_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p7.sdf