CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199300_s0 (2542259)

Formula C₄₁H₄₁FN₄O₈

MW 736.8

InChIKey JKRRANUUGZKPLV-XRZOXXFINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 101

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.95

logP 6.1378

PSA 153.23

MR 204.556

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.17126

PM7_Total_Energy_ev -9161.69812

PM7_Electronic_Energy_ev -109049.36402

PM7_Dipole_Debye 4.98931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 615.15

PM7_COSMO_Volue_cubic_ang 867.92

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 6.93

PM7_Global_Hardness_ev 3.465

PM7_Global_Softness_ev 0.2886002886002886

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -0.86625

PM7_Electrophilicity_ev 3.332992207792208

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

SMILES c1cc2c(c(c1)OCCOCCOc3ccc(cc3)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(OCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C41H41FN4O8/c1-24(25-5-7-26(8-6-25)30-17-18-43-33-14-9-27(42)23-32(30)33)38(48)44-28-10-12-29(13-11-28)53-21-19-52-20-22-54-35-4-2-3-31-37(35)41(51)46(40(31)50)34-15-16-36(47)45-39(34)49/h2-4,9-14,17-18,23-26,34H,5-8,15-16,19-22H2,1H3,(H,44,48)(H,45,47,49)/f/h44-45H

InChI_3D 1S/C41H41FN4O8/c1-24(25-5-7-26(8-6-25)30-17-18-43-33-14-9-27(42)23-32(30)33)38(48)44-28-10-12-29(13-11-28)53-21-19-52-20-22-54-35-4-2-3-31-37(35)41(51)46(40(31)50)34-15-16-36(47)45-39(34)49/h2-4,9-14,17-18,23-26,34H,5-8,15-16,19-22H2,1H3,(H,44,48)(H,45,47,49)/t24-,25-,26-,34+/m0/s1

AuxInfo 1/1/N:36,1,2,6,31,32,29,30,9,4,5,7,8,3,28,27,10,12,39,40,37,38,11,41,35,33,21,18,19,16,14,13,17,34,20,24,15,26,25,22,23,54,42,45,43,44,48,50,49,46,47,53,51,52/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;s24;s27;;;s29;s30;s16s29s30;s25s28;s31s32;;;;s37;s38;s26s35s36;s12d17;s24s25;s22s23s34;s18s26;d22;d23;d24;d25;d26;s19s37;s20s38;s39s40;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s40;s41;s43;s45;/rC:14.8304,-10.8406,0;15.3314,-11.7126,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;13.8247,-10.8326,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;14.8166,-12.5765,0;13.8096,-12.5685,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;13.3199,-11.6966,0;;15.12,-13.5367,0;13.4907,-13.5238,0;15.5643,-17.4178,0;13.9375,-16.8147,0;4.8614,-5.5622,0;15.9137,-16.4753,0;15.2733,-15.7073,0;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;14.2869,-15.8722,0;3.8763,-3.8038,0;3.8529,-6.5537,0;9.8568,-7.3368,0;11.8273,-10.8178,0;10.3495,-8.2071,0;11.3347,-9.9476,0;3.8614,-5.5537,0;2.6125,1.5125,0;14.5744,-17.5923,0;14.3007,-14.1222,0;5.354,-6.4324,0;16.0686,-13.8533,0;12.5372,-13.8252,0;16.2048,-18.1858,0;12.9512,-16.9796,0;5.3687,-4.7005,0;9.3642,-6.4666,0;12.3199,-11.6881,0;10.8421,-9.0773,0;-.8653,-.5013,0;15.0826,-10.4088,0;15.8314,-11.7165,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;13.5775,-10.3979,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;16.2367,-16.0936,0;16.3455,-16.7274,0;15.1055,-15.2362,0;15.7075,-15.4594,0;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;13.7951,-15.782,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;10.292,-7.0905,0;9.4217,-7.5831,0;11.3922,-11.0641,0;12.2624,-10.5715,0;9.9143,-8.4534,0;10.7846,-7.9608,0;11.7698,-9.7013,0;10.8996,-10.1939,0;3.3614,-5.5494,0;14.4006,-18.0611,0;5.1003,-6.8633,0;

Duplicates CHEMBL5199300_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199300_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199300_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199300_s0.sdf

Formula	C₄₁H₄₁FN₄O₈
MW	736.8
InChIKey	JKRRANUUGZKPLV-XRZOXXFINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	101
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.95
logP	6.1378
PSA	153.23
MR	204.556
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.17126
PM7_Total_Energy_ev	-9161.69812
PM7_Electronic_Energy_ev	-109049.36402
PM7_Dipole_Debye	4.98931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	615.15
PM7_COSMO_Volue_cubic_ang	867.92
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	6.93
PM7_Global_Hardness_ev	3.465
PM7_Global_Softness_ev	0.2886002886002886
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-0.86625
PM7_Electrophilicity_ev	3.332992207792208
OPENEYE_Name	(2~{S})-~{N}-[4-[2-[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCCOCCOc3ccc(cc3)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(OCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C41H41FN4O8/c1-24(25-5-7-26(8-6-25)30-17-18-43-33-14-9-27(42)23-32(30)33)38(48)44-28-10-12-29(13-11-28)53-21-19-52-20-22-54-35-4-2-3-31-37(35)41(51)46(40(31)50)34-15-16-36(47)45-39(34)49/h2-4,9-14,17-18,23-26,34H,5-8,15-16,19-22H2,1H3,(H,44,48)(H,45,47,49)/f/h44-45H
InChI_3D	1S/C41H41FN4O8/c1-24(25-5-7-26(8-6-25)30-17-18-43-33-14-9-27(42)23-32(30)33)38(48)44-28-10-12-29(13-11-28)53-21-19-52-20-22-54-35-4-2-3-31-37(35)41(51)46(40(31)50)34-15-16-36(47)45-39(34)49/h2-4,9-14,17-18,23-26,34H,5-8,15-16,19-22H2,1H3,(H,44,48)(H,45,47,49)/t24-,25-,26-,34+/m0/s1
AuxInfo	1/1/N:36,1,2,6,31,32,29,30,9,4,5,7,8,3,28,27,10,12,39,40,37,38,11,41,35,33,21,18,19,16,14,13,17,34,20,24,15,26,25,22,23,54,42,45,43,44,48,50,49,46,47,53,51,52/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;s24;s27;;;s29;s30;s16s29s30;s25s28;s31s32;;;;s37;s38;s26s35s36;s12d17;s24s25;s22s23s34;s18s26;d22;d23;d24;d25;d26;s19s37;s20s38;s39s40;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s40;s41;s43;s45;/rC:14.8304,-10.8406,0;15.3314,-11.7126,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;13.8247,-10.8326,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;14.8166,-12.5765,0;13.8096,-12.5685,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;13.3199,-11.6966,0;;15.12,-13.5367,0;13.4907,-13.5238,0;15.5643,-17.4178,0;13.9375,-16.8147,0;4.8614,-5.5622,0;15.9137,-16.4753,0;15.2733,-15.7073,0;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;14.2869,-15.8722,0;3.8763,-3.8038,0;3.8529,-6.5537,0;9.8568,-7.3368,0;11.8273,-10.8178,0;10.3495,-8.2071,0;11.3347,-9.9476,0;3.8614,-5.5537,0;2.6125,1.5125,0;14.5744,-17.5923,0;14.3007,-14.1222,0;5.354,-6.4324,0;16.0686,-13.8533,0;12.5372,-13.8252,0;16.2048,-18.1858,0;12.9512,-16.9796,0;5.3687,-4.7005,0;9.3642,-6.4666,0;12.3199,-11.6881,0;10.8421,-9.0773,0;-.8653,-.5013,0;15.0826,-10.4088,0;15.8314,-11.7165,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;13.5775,-10.3979,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;16.2367,-16.0936,0;16.3455,-16.7274,0;15.1055,-15.2362,0;15.7075,-15.4594,0;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;13.7951,-15.782,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;10.292,-7.0905,0;9.4217,-7.5831,0;11.3922,-11.0641,0;12.2624,-10.5715,0;9.9143,-8.4534,0;10.7846,-7.9608,0;11.7698,-9.7013,0;10.8996,-10.1939,0;3.3614,-5.5494,0;14.4006,-18.0611,0;5.1003,-6.8633,0;
Duplicates	CHEMBL5199300_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199300_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199300_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199300_s0.sdf