CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193571_p0 (2536077)

Formula C₂₈H₃₄ClF₂N₇O₂

MW 574.08

InChIKey HPQGUGFUKNXBFU-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.41

logP 4.9961

PSA 87.55

MR 160.252

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.35647

PM7_Total_Energy_ev -6988.78619

PM7_Electronic_Energy_ev -73566.45975

PM7_Dipole_Debye 4.88617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 495.36

PM7_COSMO_Volue_cubic_ang 672.54

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 2.9035695067264573

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

SMILES c1cc(cc2c1n(c(=O)c3c2NC(C(CO3)(F)F)C4CC4)C)Nc5c(cnc(n5)N6CC(CC(C6)N(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)N(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)/f/h33H

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)/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6111,2.5077,0;3.4743,1.0026,0;-5.3379,-1.0517,0;-4.2932,1.5215,0;3.4831,3.0078,0;-3.7773,-.1507,0;4.3462,1.5027,0;-4.7746,-.2254,0;2.3634,4.3527,0;-3.2462,-4.8726,0;4.2973,-.9077,0;5.9261,-.3184,0;.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;4.9416,-.1429,0;-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;4.8385,2.415,0;4.519,2.9719,0;2.4424,2.9784,0;2.1181,2.4242,0;3.1533,.6193,0;3.7953,.6193,0;-5.7709,-1.3017,0;-5.678,-.6852,0;-4.7893,1.4597,0;3.8063,3.3893,0;-3.3443,.0993,0;4.8387,1.5891,0;2.7476,4.6726,0;1.9791,4.0328,0;2.0435,4.7369,0;-2.7462,-4.8726,0;-3.7462,-4.8726,0;-3.2462,-5.3726,0;3.9149,-.5856,0;4.6798,-1.2298,0;3.9752,-1.2901,0;6.0139,.1738,0;5.8383,-.8107,0;6.4183,-.4062,0;-2.6194,-.7364,0;1.3004,-1.7476,0;

Duplicates CHEMBL5193571_p0;CHEMBL5205838_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p0.sdf

Formula	C₂₈H₃₄ClF₂N₇O₂
MW	574.08
InChIKey	HPQGUGFUKNXBFU-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.41
logP	4.9961
PSA	87.55
MR	160.252
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.35647
PM7_Total_Energy_ev	-6988.78619
PM7_Electronic_Energy_ev	-73566.45975
PM7_Dipole_Debye	4.88617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	495.36
PM7_COSMO_Volue_cubic_ang	672.54
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	2.9035695067264573
OPENEYE_Name	(2~{S})-10-[[5-chloro-2-[(1~{S},3~{R},5~{S})-3-(dimethylamino)-5-methyl-1-piperidyl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILES	c1cc(cc2c1n(c(=O)c3c2NC(C(CO3)(F)F)C4CC4)C)Nc5c(cnc(n5)N6CC(CC(C6)N(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)N(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)/f/h33H
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)/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6111,2.5077,0;3.4743,1.0026,0;-5.3379,-1.0517,0;-4.2932,1.5215,0;3.4831,3.0078,0;-3.7773,-.1507,0;4.3462,1.5027,0;-4.7746,-.2254,0;2.3634,4.3527,0;-3.2462,-4.8726,0;4.2973,-.9077,0;5.9261,-.3184,0;.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;4.9416,-.1429,0;-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;4.8385,2.415,0;4.519,2.9719,0;2.4424,2.9784,0;2.1181,2.4242,0;3.1533,.6193,0;3.7953,.6193,0;-5.7709,-1.3017,0;-5.678,-.6852,0;-4.7893,1.4597,0;3.8063,3.3893,0;-3.3443,.0993,0;4.8387,1.5891,0;2.7476,4.6726,0;1.9791,4.0328,0;2.0435,4.7369,0;-2.7462,-4.8726,0;-3.7462,-4.8726,0;-3.2462,-5.3726,0;3.9149,-.5856,0;4.6798,-1.2298,0;3.9752,-1.2901,0;6.0139,.1738,0;5.8383,-.8107,0;6.4183,-.4062,0;-2.6194,-.7364,0;1.3004,-1.7476,0;
Duplicates	CHEMBL5193571_p0;CHEMBL5205838_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193571_p0.sdf