CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193618_s0 (2536125)

Formula C₄₄H₄₂N₈O₁₀

MW 842.86

InChIKey KIWZYPNBTSXEET-CJWSQGGCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 62

Number_Rings 8

Number_Bonds 111

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 18

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 1.65

logP 3.7609

PSA 225.75

MR 232.114

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.69093

PM7_Total_Energy_ev -10413.05013

PM7_Electronic_Energy_ev -132889.04057

PM7_Dipole_Debye 7.07027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 672.63

PM7_COSMO_Volue_cubic_ang 956.9

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 3.622052978078037

OPENEYE_Name ~{N}-cyclopropyl-~{N}-[[4-[[5-[3-[[2-[[2-[(3~{R})-1-methyl-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]acetyl]amino]propoxy]-2-pyridyl]carbamoyl]phenyl]methyl]-3-oxo-4~{H}-1,4-benzoxazine-7-carboxamide

SMILES c1cc2c(c(c1)NCC(=O)NCCCOc3ccc(nc3)NC(=O)c4ccc(cc4)CN(C(=O)c5ccc6c(c5)OCC(=O)N6)C7CC7)C(=O)N(C2=O)C8C(=O)N(C(=O)CC8)C

Canonical_SMILES O=C(CNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)N(C1=O)C)NCCCOc1ccc(nc1)NC(=O)c1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCC(=O)N2)C1CC1

InChI 1/C44H42N8O10/c1-50-38(55)17-15-33(43(50)59)52-42(58)30-4-2-5-32(39(30)44(52)60)46-22-36(53)45-18-3-19-61-29-13-16-35(47-21-29)49-40(56)26-8-6-25(7-9-26)23-51(28-11-12-28)41(57)27-10-14-31-34(20-27)62-24-37(54)48-31/h2,4-10,13-14,16,20-21,28,33,46H,3,11-12,15,17-19,22-24H2,1H3,(H,45,53)(H,48,54)(H,47,49,56)/f/h45,48-49H

InChI_3D 1S/C44H42N8O10/c1-50-38(55)17-15-33(43(50)59)52-42(58)30-4-2-5-32(39(30)44(52)60)46-22-36(53)45-18-3-19-61-29-13-16-35(47-21-29)49-40(56)26-8-6-25(7-9-26)23-51(28-11-12-28)41(57)27-10-14-31-34(20-27)62-24-37(54)48-31/h2,4-10,13-14,16,20-21,28,33,46H,3,11-12,15,17-19,22-24H2,1H3,(H,45,53)(H,48,54)(H,47,49,56)/t33-/m1/s1

AuxInfo 1/1/N:39,1,42,2,9,6,7,3,4,5,35,36,10,8,34,11,32,43,44,12,13,41,40,33,18,16,17,38,22,14,19,20,37,21,23,31,27,26,15,29,30,24,28,25,51,49,45,46,50,48,52,47,60,56,55,58,59,53,57,54,62,61/E:(6,7)(8,9)(11,12)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;s1;;d10;;;s2;d14;s3d4;s5d12;s6d7;s8;d9s15;s12d19;s10d13;s11;s14;s15;;;;s16;s17;;s26;s27;s32;;s35;s28s34;s35s36;;s18;s31;;s42;s42;s13d23;s19s27;s24s25s37;s26s28s39;s20s41;s23s29;s31s43;s30s38s40;d24;d25;d26;d27;d28;d29;d30;d31;s21s33;s22s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s46;s49;s50;s51;/rC:-12.1368,11.9961,0;-12.1418,13.0017,0;-4.3479,3.5006,0;-5.211,1.9955,0;;-3.4759,3.0005,0;-4.339,1.4954,0;.8679,-.4977,0;-11.2662,11.4924,0;-8.678,4.9906,0;-7.8105,4.4931,0;.8679,1.5135,0;-9.5456,3.4879,0;-11.2675,13.4987,0;-10.3957,12.9944,0;-5.211,2.9955,0;0,1.0056,0;-3.467,1.9954,0;1.7371,0,0;-10.4006,11.9944,0;1.7358,1.0056,0;-9.5455,4.4931,0;-7.8106,3.4879,0;-11.057,14.4835,0;-9.6466,13.6675,0;-9.5265,18.0776,0;3.4748,.0023,0;-8.4098,16.7498,0;-6.0785,3.493,0;-.8675,1.5031,0;-9.5382,9.4931,0;-10.2958,17.4307,0;3.4735,1.0079,0;-10.1183,16.4465,0;-2.7129,-.9271,0;-2.0682,-1.6914,0;-9.1792,16.1028,0;-1.7269,-.7495,0;-7.8143,18.3841,0;-2.5995,1.498,0;-9.5367,10.4931,0;-10.4079,6.9944,0;-10.4064,7.9944,0;-10.4094,5.9944,0;-8.6781,2.9802,0;2.6038,-.4989,0;-10.0554,14.588,0;-8.5796,17.7405,0;-9.5353,11.4931,0;-6.9431,2.9904,0;-10.405,8.9944,0;-1.732,1.0005,0;-11.7254,15.2273,0;-8.6687,13.4587,0;-9.7042,19.0617,0;4.3408,-.4978,0;-7.4708,16.406,0;-6.0814,4.493,0;-.8704,2.5031,0;-8.6729,8.9918,0;2.6012,1.5123,0;-10.4108,4.9944,0;-12.5693,11.7452,0;-12.5745,13.2521,0;-4.3501,4.0006,0;-5.6436,1.7448,0;-.4326,-.2506,0;-3.0444,3.2531,0;-4.339,.9954,0;.8677,-.9977,0;-11.266,10.9924,0;-8.678,5.4906,0;-7.3779,4.7437,0;.8679,2.0135,0;-9.9793,3.2392,0;-10.7652,17.2582,0;-10.5467,17.8632,0;3.6445,1.4777,0;3.966,.9214,0;-10.205,15.9541,0;-10.6183,16.4455,0;-3.1452,-1.1783,0;-2.8855,-.4578,0;-1.6347,-1.9406,0;-2.3887,-2.0752,0;-8.7961,15.7814,0;-1.2343,-.8352,0;-8.1361,18.7668,0;-7.4925,18.0014,0;-7.4316,18.7059,0;-2.3508,1.9317,0;-2.8483,1.0642,0;-9.0367,10.4924,0;-10.0367,10.4938,0;-10.9079,6.9951,0;-9.9079,6.9936,0;-9.9064,7.9936,0;-10.9064,7.9951,0;-10.9094,5.9951,0;-9.9094,5.9936,0;2.6038,-.9989,0;-9.1019,11.7425,0;-6.9416,2.4904,0;-10.8376,9.245,0;

Duplicates CHEMBL5193618_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193618_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193618_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193618_s0.sdf

Formula	C₄₄H₄₂N₈O₁₀
MW	842.86
InChIKey	KIWZYPNBTSXEET-CJWSQGGCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	62
Number_Rings	8
Number_Bonds	111
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	18
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	1.65
logP	3.7609
PSA	225.75
MR	232.114
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.69093
PM7_Total_Energy_ev	-10413.05013
PM7_Electronic_Energy_ev	-132889.04057
PM7_Dipole_Debye	7.07027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	672.63
PM7_COSMO_Volue_cubic_ang	956.9
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	3.622052978078037
OPENEYE_Name	~{N}-cyclopropyl-~{N}-[[4-[[5-[3-[[2-[[2-[(3~{R})-1-methyl-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]acetyl]amino]propoxy]-2-pyridyl]carbamoyl]phenyl]methyl]-3-oxo-4~{H}-1,4-benzoxazine-7-carboxamide
SMILES	c1cc2c(c(c1)NCC(=O)NCCCOc3ccc(nc3)NC(=O)c4ccc(cc4)CN(C(=O)c5ccc6c(c5)OCC(=O)N6)C7CC7)C(=O)N(C2=O)C8C(=O)N(C(=O)CC8)C
Canonical_SMILES	O=C(CNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)N(C1=O)C)NCCCOc1ccc(nc1)NC(=O)c1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCC(=O)N2)C1CC1
InChI	1/C44H42N8O10/c1-50-38(55)17-15-33(43(50)59)52-42(58)30-4-2-5-32(39(30)44(52)60)46-22-36(53)45-18-3-19-61-29-13-16-35(47-21-29)49-40(56)26-8-6-25(7-9-26)23-51(28-11-12-28)41(57)27-10-14-31-34(20-27)62-24-37(54)48-31/h2,4-10,13-14,16,20-21,28,33,46H,3,11-12,15,17-19,22-24H2,1H3,(H,45,53)(H,48,54)(H,47,49,56)/f/h45,48-49H
InChI_3D	1S/C44H42N8O10/c1-50-38(55)17-15-33(43(50)59)52-42(58)30-4-2-5-32(39(30)44(52)60)46-22-36(53)45-18-3-19-61-29-13-16-35(47-21-29)49-40(56)26-8-6-25(7-9-26)23-51(28-11-12-28)41(57)27-10-14-31-34(20-27)62-24-37(54)48-31/h2,4-10,13-14,16,20-21,28,33,46H,3,11-12,15,17-19,22-24H2,1H3,(H,45,53)(H,48,54)(H,47,49,56)/t33-/m1/s1
AuxInfo	1/1/N:39,1,42,2,9,6,7,3,4,5,35,36,10,8,34,11,32,43,44,12,13,41,40,33,18,16,17,38,22,14,19,20,37,21,23,31,27,26,15,29,30,24,28,25,51,49,45,46,50,48,52,47,60,56,55,58,59,53,57,54,62,61/E:(6,7)(8,9)(11,12)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;s1;;d10;;;s2;d14;s3d4;s5d12;s6d7;s8;d9s15;s12d19;s10d13;s11;s14;s15;;;;s16;s17;;s26;s27;s32;;s35;s28s34;s35s36;;s18;s31;;s42;s42;s13d23;s19s27;s24s25s37;s26s28s39;s20s41;s23s29;s31s43;s30s38s40;d24;d25;d26;d27;d28;d29;d30;d31;s21s33;s22s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s46;s49;s50;s51;/rC:-12.1368,11.9961,0;-12.1418,13.0017,0;-4.3479,3.5006,0;-5.211,1.9955,0;;-3.4759,3.0005,0;-4.339,1.4954,0;.8679,-.4977,0;-11.2662,11.4924,0;-8.678,4.9906,0;-7.8105,4.4931,0;.8679,1.5135,0;-9.5456,3.4879,0;-11.2675,13.4987,0;-10.3957,12.9944,0;-5.211,2.9955,0;0,1.0056,0;-3.467,1.9954,0;1.7371,0,0;-10.4006,11.9944,0;1.7358,1.0056,0;-9.5455,4.4931,0;-7.8106,3.4879,0;-11.057,14.4835,0;-9.6466,13.6675,0;-9.5265,18.0776,0;3.4748,.0023,0;-8.4098,16.7498,0;-6.0785,3.493,0;-.8675,1.5031,0;-9.5382,9.4931,0;-10.2958,17.4307,0;3.4735,1.0079,0;-10.1183,16.4465,0;-2.7129,-.9271,0;-2.0682,-1.6914,0;-9.1792,16.1028,0;-1.7269,-.7495,0;-7.8143,18.3841,0;-2.5995,1.498,0;-9.5367,10.4931,0;-10.4079,6.9944,0;-10.4064,7.9944,0;-10.4094,5.9944,0;-8.6781,2.9802,0;2.6038,-.4989,0;-10.0554,14.588,0;-8.5796,17.7405,0;-9.5353,11.4931,0;-6.9431,2.9904,0;-10.405,8.9944,0;-1.732,1.0005,0;-11.7254,15.2273,0;-8.6687,13.4587,0;-9.7042,19.0617,0;4.3408,-.4978,0;-7.4708,16.406,0;-6.0814,4.493,0;-.8704,2.5031,0;-8.6729,8.9918,0;2.6012,1.5123,0;-10.4108,4.9944,0;-12.5693,11.7452,0;-12.5745,13.2521,0;-4.3501,4.0006,0;-5.6436,1.7448,0;-.4326,-.2506,0;-3.0444,3.2531,0;-4.339,.9954,0;.8677,-.9977,0;-11.266,10.9924,0;-8.678,5.4906,0;-7.3779,4.7437,0;.8679,2.0135,0;-9.9793,3.2392,0;-10.7652,17.2582,0;-10.5467,17.8632,0;3.6445,1.4777,0;3.966,.9214,0;-10.205,15.9541,0;-10.6183,16.4455,0;-3.1452,-1.1783,0;-2.8855,-.4578,0;-1.6347,-1.9406,0;-2.3887,-2.0752,0;-8.7961,15.7814,0;-1.2343,-.8352,0;-8.1361,18.7668,0;-7.4925,18.0014,0;-7.4316,18.7059,0;-2.3508,1.9317,0;-2.8483,1.0642,0;-9.0367,10.4924,0;-10.0367,10.4938,0;-10.9079,6.9951,0;-9.9079,6.9936,0;-9.9064,7.9936,0;-10.9064,7.9951,0;-10.9094,5.9951,0;-9.9094,5.9936,0;2.6038,-.9989,0;-9.1019,11.7425,0;-6.9416,2.4904,0;-10.8376,9.245,0;
Duplicates	CHEMBL5193618_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193618_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193618_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193618_s0.sdf