CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199313_s0 (2542271)

Formula C₄₀H₃₉ClFN₅O₆

MW 740.23

InChIKey ZIOCYQRXWKNWEA-XAIUAXLWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 98

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.08

logP 7.2708

PSA 146.8

MR 206.488

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.86434

PM7_Total_Energy_ev -8875.71331

PM7_Electronic_Energy_ev -104910.67344

PM7_Dipole_Debye 7.73367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 624.08

PM7_COSMO_Volue_cubic_ang 857.26

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 3.289333468395462

OPENEYE_Name (2~{S})-~{N}-[4-chloro-3-[3-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc2c(c(c1)NCCCOc3cc(ccc3Cl)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(NCCCOc1cc(ccc1Cl)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C40H39ClFN5O6/c1-22(23-6-8-24(9-7-23)27-16-18-44-31-13-10-25(42)20-29(27)31)37(49)45-26-11-12-30(41)34(21-26)53-19-3-17-43-32-5-2-4-28-36(32)40(52)47(39(28)51)33-14-15-35(48)46-38(33)50/h2,4-5,10-13,16,18,20-24,33,43H,3,6-9,14-15,17,19H2,1H3,(H,45,49)(H,46,48,50)/f/h45-46H

InChI_3D 1S/C40H39ClFN5O6/c1-22(23-6-8-24(9-7-23)27-16-18-44-31-13-10-25(42)20-29(27)31)37(49)45-26-11-12-30(41)34(21-26)53-19-3-17-43-32-5-2-4-28-36(32)40(52)47(39(28)51)33-14-15-35(48)46-38(33)50/h2,4-5,10-13,16,18,20-24,33,43H,3,6-9,14-15,17,19H2,1H3,(H,45,49)(H,46,48,50)/t22-,23-,24-,33+/m0/s1

AuxInfo 1/1/N:36,1,37,2,4,31,32,29,30,6,5,7,3,28,27,8,38,11,39,9,10,40,35,33,20,17,15,13,12,21,16,18,34,19,24,14,26,25,22,23,53,52,45,41,44,42,43,48,50,49,46,47,51/E:(6,7)(8,9)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;;d8;s9;s2;d13;s8d12;s3s12;s5d10;d4s14;s10;s6d9;s7d19;s13;s14;;;;s24;s27;;;s29;s30;s15s29s30;s25s28;s31s32;;;s37;s37;s26s35s36;s11d16;s24s25;s22s23s34;s17s26;s18s38;d22;d23;d24;d25;d26;s19s39;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s42;s44;s45;/rC:12.8823,-2.1458,0;13.888,-2.145,0;.8707,1.5185,0;12.3751,-3.0144,0;6.844,-7.3127,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;1.7371,0,0;14.3814,-3.0213,0;13.8735,-3.891,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;12.8735,-3.882,0;7.864,-5.5863,0;;8.3643,-6.4581,0;15.3653,-3.2358,0;14.5436,-4.6428,0;18.9532,-4.781,0;17.6207,-5.8922,0;4.8614,-5.5622,0;18.3093,-4.009,0;17.3245,-4.1826,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;2.5941,-2.2553,0;16.9769,-5.1203,0;3.8763,-3.8038,0;3.8529,-6.5537,0;10.3688,-4.7342,0;11.3687,-4.7397,0;9.3688,-4.7286,0;3.8614,-5.5537,0;2.6125,1.5125,0;18.6121,-5.7265,0;15.4657,-4.2378,0;5.354,-6.4324,0;12.3687,-4.7453,0;16.1118,-2.5704,0;14.3307,-5.6199,0;19.938,-4.6074,0;17.2731,-6.8299,0;5.3687,-4.7005,0;8.3688,-4.723,0;-.8653,-.5013,0;9.3642,-6.4666,0;12.6332,-1.7123,0;14.1402,-1.7132,0;.8707,2.0185,0;11.8751,-3.0126,0;6.5897,-7.7432,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;18.1388,-3.539,0;18.7429,-3.7599,0;16.8324,-4.0938,0;17.3255,-3.6826,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;2.1024,-2.1648,0;16.654,-5.502,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;10.3715,-4.2342,0;10.366,-5.2342,0;11.366,-5.2397,0;11.3715,-4.2397,0;9.3715,-4.2286,0;9.366,-5.2286,0;3.3614,-5.5494,0;18.9324,-6.1105,0;5.1003,-6.8633,0;12.6163,-5.1797,0;

Duplicates CHEMBL5199313_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199313_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199313_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199313_s0.sdf

Formula	C₄₀H₃₉ClFN₅O₆
MW	740.23
InChIKey	ZIOCYQRXWKNWEA-XAIUAXLWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	98
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.08
logP	7.2708
PSA	146.8
MR	206.488
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.86434
PM7_Total_Energy_ev	-8875.71331
PM7_Electronic_Energy_ev	-104910.67344
PM7_Dipole_Debye	7.73367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	624.08
PM7_COSMO_Volue_cubic_ang	857.26
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	3.289333468395462
OPENEYE_Name	(2~{S})-~{N}-[4-chloro-3-[3-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)NCCCOc3cc(ccc3Cl)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(NCCCOc1cc(ccc1Cl)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C40H39ClFN5O6/c1-22(23-6-8-24(9-7-23)27-16-18-44-31-13-10-25(42)20-29(27)31)37(49)45-26-11-12-30(41)34(21-26)53-19-3-17-43-32-5-2-4-28-36(32)40(52)47(39(28)51)33-14-15-35(48)46-38(33)50/h2,4-5,10-13,16,18,20-24,33,43H,3,6-9,14-15,17,19H2,1H3,(H,45,49)(H,46,48,50)/f/h45-46H
InChI_3D	1S/C40H39ClFN5O6/c1-22(23-6-8-24(9-7-23)27-16-18-44-31-13-10-25(42)20-29(27)31)37(49)45-26-11-12-30(41)34(21-26)53-19-3-17-43-32-5-2-4-28-36(32)40(52)47(39(28)51)33-14-15-35(48)46-38(33)50/h2,4-5,10-13,16,18,20-24,33,43H,3,6-9,14-15,17,19H2,1H3,(H,45,49)(H,46,48,50)/t22-,23-,24-,33+/m0/s1
AuxInfo	1/1/N:36,1,37,2,4,31,32,29,30,6,5,7,3,28,27,8,38,11,39,9,10,40,35,33,20,17,15,13,12,21,16,18,34,19,24,14,26,25,22,23,53,52,45,41,44,42,43,48,50,49,46,47,51/E:(6,7)(8,9)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;;d8;s9;s2;d13;s8d12;s3s12;s5d10;d4s14;s10;s6d9;s7d19;s13;s14;;;;s24;s27;;;s29;s30;s15s29s30;s25s28;s31s32;;;s37;s37;s26s35s36;s11d16;s24s25;s22s23s34;s17s26;s18s38;d22;d23;d24;d25;d26;s19s39;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s42;s44;s45;/rC:12.8823,-2.1458,0;13.888,-2.145,0;.8707,1.5185,0;12.3751,-3.0144,0;6.844,-7.3127,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;1.7371,0,0;14.3814,-3.0213,0;13.8735,-3.891,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;12.8735,-3.882,0;7.864,-5.5863,0;;8.3643,-6.4581,0;15.3653,-3.2358,0;14.5436,-4.6428,0;18.9532,-4.781,0;17.6207,-5.8922,0;4.8614,-5.5622,0;18.3093,-4.009,0;17.3245,-4.1826,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;2.5941,-2.2553,0;16.9769,-5.1203,0;3.8763,-3.8038,0;3.8529,-6.5537,0;10.3688,-4.7342,0;11.3687,-4.7397,0;9.3688,-4.7286,0;3.8614,-5.5537,0;2.6125,1.5125,0;18.6121,-5.7265,0;15.4657,-4.2378,0;5.354,-6.4324,0;12.3687,-4.7453,0;16.1118,-2.5704,0;14.3307,-5.6199,0;19.938,-4.6074,0;17.2731,-6.8299,0;5.3687,-4.7005,0;8.3688,-4.723,0;-.8653,-.5013,0;9.3642,-6.4666,0;12.6332,-1.7123,0;14.1402,-1.7132,0;.8707,2.0185,0;11.8751,-3.0126,0;6.5897,-7.7432,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;18.1388,-3.539,0;18.7429,-3.7599,0;16.8324,-4.0938,0;17.3255,-3.6826,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;2.1024,-2.1648,0;16.654,-5.502,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;10.3715,-4.2342,0;10.366,-5.2342,0;11.366,-5.2397,0;11.3715,-4.2397,0;9.3715,-4.2286,0;9.366,-5.2286,0;3.3614,-5.5494,0;18.9324,-6.1105,0;5.1003,-6.8633,0;12.6163,-5.1797,0;
Duplicates	CHEMBL5199313_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199313_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199313_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199313_s0.sdf