CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194624 (2537254)

Formula C₄₁H₆₄N₂O₈

MW 712.97

InChIKey UKRILKAONFCQIL-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 51

Number_Rings 4

Number_Bonds 118

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.5

logP 7.0903

PSA 131.47

MR 208.964

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.31081

PM7_Total_Energy_ev -8638.26961

PM7_Electronic_Energy_ev -113451.14423

PM7_Dipole_Debye 4.82596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev 0.44

PM7_COSMO_Area_square_ang 640.66

PM7_COSMO_Volue_cubic_ang 975.29

PM7_Electron_Affinity_ev -0.44

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -3.979

PM7_Electronigativity_ev 3.979

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 1.7914054084634532

OPENEYE_Name ~{O}4-[(3~{S},7~{R},8~{a}~{S})-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazin-7-yl] ~{O}1-[(2~{R})-2,5,7,8-tetramethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-yl] butanedioate

SMILES c12c(c(c(c(c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)OC(=O)CCC(=O)OC3CC4C(=O)NC(C(=O)N4C3)CO)C

Canonical_SMILES OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@@H](C2)OC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](O2)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C

InChI 1/C41H64N2O8/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-20-41(8)21-19-32-30(7)37(28(5)29(6)38(32)51-41)50-36(46)18-17-35(45)49-31-22-34-39(47)42-33(24-44)40(48)43(34)23-31/h25-27,31,33-34,44H,9-24H2,1-8H3,(H,42,47)/f/h42H

InChI_3D 1S/C41H64N2O8/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-20-41(8)21-19-32-30(7)37(28(5)29(6)38(32)51-41)50-36(46)18-17-35(45)49-31-22-34-39(47)42-33(24-44)40(48)43(34)23-31/h25-27,31,33-34,44H,9-24H2,1-8H3,(H,42,47)/t26-,27-,31-,33+,34+,41-/m1/s1

AuxInfo 1/1/N:23,24,26,25,21,20,19,22,32,33,31,35,36,38,37,34,28,27,11,30,12,13,14,29,39,41,40,4,3,2,17,1,16,15,10,9,6,5,7,8,18,42,43,49,47,46,44,45,51,50,48/E:(1,2)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s1;s11;;;s7s13;s8;s13s14;s12;s2;s3;s4;s18;;;;;s9;s10s27;s16;s18;s30;;;s31;s32;s32;s33;s33;s23s24s35;s25s34s37;s26s36s38;s7s16;s8s14s15;d7;d8;d9;d10;s5s18;s29;s6s9;s10s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s49;/rC:7.6754,6.9527,0;6.9359,6.2795,0;8.85,5.6608,0;8.0995,4.9912,0;8.6339,6.6444,0;7.1426,5.3005,0;.868,-1.5037,0;.868,.5079,0;6.0502,3.1513,0;3.8209,1.1437,0;7.4642,7.9317,0;8.2083,8.6092,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;3.2858,-.5036,0;9.1669,8.3007,0;5.9842,6.5866,0;9.8014,5.3529,0;8.306,4.0127,0;10.9155,8.3692,0;15.8916,13.1834,0;14.7652,12.3283,0;8.8207,13.1425,0;12.2,15.7077,0;5.3071,2.4821,0;4.564,1.8129,0;-1.7228,-.3072,0;9.4043,10.0346,0;9.54,11.0253,0;14.0458,14.4455,0;10.0828,14.9883,0;9.6757,12.0161,0;15.0366,14.3098,0;13.0551,14.5812,0;9.9471,13.9976,0;11.0736,14.8526,0;14.9009,13.3191,0;9.8114,13.0068,0;12.0643,14.7169,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;7.0013,2.8424,0;2.8698,1.4527,0;9.3815,7.3147,0;-2.7073,-.4828,0;5.8422,4.1294,0;4.0289,.1656,0;7.1973,8.3545,0;7.0014,7.7426,0;8.4414,9.0516,0;7.8128,8.9152,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.1728,.4692,0;3.6574,-.8382,0;6.1377,7.0625,0;5.8307,6.1108,0;5.5084,6.7401,0;9.6474,4.8772,0;9.9553,5.8287,0;10.2771,5.199,0;7.8168,3.9095,0;8.7952,4.116,0;8.4092,3.5235,0;10.9351,7.8696,0;10.896,8.8688,0;11.4152,8.3887,0;15.9595,13.6788,0;15.8238,12.688,0;16.387,13.1156,0;15.2606,12.2605,0;14.2698,12.3962,0;14.6973,11.833,0;8.8885,13.6379,0;8.7528,12.6471,0;8.3253,13.2103,0;11.7046,15.7755,0;12.6954,15.6398,0;12.2678,16.2031,0;5.6417,2.1106,0;4.9725,2.8536,0;4.2294,2.1845,0;4.8986,1.4414,0;-1.635,-.7995,0;-1.8106,.185,0;9.8997,9.9667,0;8.909,10.1024,0;10.0354,10.9575,0;9.0447,11.0932,0;13.978,13.9502,0;14.1137,14.9409,0;10.1507,15.4837,0;9.5874,15.0562,0;10.1711,11.9482,0;9.1803,12.0839,0;15.5319,14.242,0;15.1044,14.8052,0;12.9872,14.0859,0;13.1229,15.0766,0;9.4517,14.0654,0;10.4425,13.9297,0;11.1414,15.348,0;11.0057,14.3572,0;14.4055,13.3869,0;10.3068,12.939,0;11.9965,14.2215,0;-.4327,-1.2564,0;-2.8774,-.953,0;

Duplicates CHEMBL5194624

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194624.sdf

Formula	C₄₁H₆₄N₂O₈
MW	712.97
InChIKey	UKRILKAONFCQIL-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	51
Number_Rings	4
Number_Bonds	118
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.5
logP	7.0903
PSA	131.47
MR	208.964
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.31081
PM7_Total_Energy_ev	-8638.26961
PM7_Electronic_Energy_ev	-113451.14423
PM7_Dipole_Debye	4.82596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	0.44
PM7_COSMO_Area_square_ang	640.66
PM7_COSMO_Volue_cubic_ang	975.29
PM7_Electron_Affinity_ev	-0.44
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-3.979
PM7_Electronigativity_ev	3.979
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	1.7914054084634532
OPENEYE_Name	~{O}4-[(3~{S},7~{R},8~{a}~{S})-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazin-7-yl] ~{O}1-[(2~{R})-2,5,7,8-tetramethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-yl] butanedioate
SMILES	c12c(c(c(c(c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)OC(=O)CCC(=O)OC3CC4C(=O)NC(C(=O)N4C3)CO)C
Canonical_SMILES	OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@@H](C2)OC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](O2)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C
InChI	1/C41H64N2O8/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-20-41(8)21-19-32-30(7)37(28(5)29(6)38(32)51-41)50-36(46)18-17-35(45)49-31-22-34-39(47)42-33(24-44)40(48)43(34)23-31/h25-27,31,33-34,44H,9-24H2,1-8H3,(H,42,47)/f/h42H
InChI_3D	1S/C41H64N2O8/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-20-41(8)21-19-32-30(7)37(28(5)29(6)38(32)51-41)50-36(46)18-17-35(45)49-31-22-34-39(47)42-33(24-44)40(48)43(34)23-31/h25-27,31,33-34,44H,9-24H2,1-8H3,(H,42,47)/t26-,27-,31-,33+,34+,41-/m1/s1
AuxInfo	1/1/N:23,24,26,25,21,20,19,22,32,33,31,35,36,38,37,34,28,27,11,30,12,13,14,29,39,41,40,4,3,2,17,1,16,15,10,9,6,5,7,8,18,42,43,49,47,46,44,45,51,50,48/E:(1,2)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s1;s11;;;s7s13;s8;s13s14;s12;s2;s3;s4;s18;;;;;s9;s10s27;s16;s18;s30;;;s31;s32;s32;s33;s33;s23s24s35;s25s34s37;s26s36s38;s7s16;s8s14s15;d7;d8;d9;d10;s5s18;s29;s6s9;s10s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s49;/rC:7.6754,6.9527,0;6.9359,6.2795,0;8.85,5.6608,0;8.0995,4.9912,0;8.6339,6.6444,0;7.1426,5.3005,0;.868,-1.5037,0;.868,.5079,0;6.0502,3.1513,0;3.8209,1.1437,0;7.4642,7.9317,0;8.2083,8.6092,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;3.2858,-.5036,0;9.1669,8.3007,0;5.9842,6.5866,0;9.8014,5.3529,0;8.306,4.0127,0;10.9155,8.3692,0;15.8916,13.1834,0;14.7652,12.3283,0;8.8207,13.1425,0;12.2,15.7077,0;5.3071,2.4821,0;4.564,1.8129,0;-1.7228,-.3072,0;9.4043,10.0346,0;9.54,11.0253,0;14.0458,14.4455,0;10.0828,14.9883,0;9.6757,12.0161,0;15.0366,14.3098,0;13.0551,14.5812,0;9.9471,13.9976,0;11.0736,14.8526,0;14.9009,13.3191,0;9.8114,13.0068,0;12.0643,14.7169,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;7.0013,2.8424,0;2.8698,1.4527,0;9.3815,7.3147,0;-2.7073,-.4828,0;5.8422,4.1294,0;4.0289,.1656,0;7.1973,8.3545,0;7.0014,7.7426,0;8.4414,9.0516,0;7.8128,8.9152,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.1728,.4692,0;3.6574,-.8382,0;6.1377,7.0625,0;5.8307,6.1108,0;5.5084,6.7401,0;9.6474,4.8772,0;9.9553,5.8287,0;10.2771,5.199,0;7.8168,3.9095,0;8.7952,4.116,0;8.4092,3.5235,0;10.9351,7.8696,0;10.896,8.8688,0;11.4152,8.3887,0;15.9595,13.6788,0;15.8238,12.688,0;16.387,13.1156,0;15.2606,12.2605,0;14.2698,12.3962,0;14.6973,11.833,0;8.8885,13.6379,0;8.7528,12.6471,0;8.3253,13.2103,0;11.7046,15.7755,0;12.6954,15.6398,0;12.2678,16.2031,0;5.6417,2.1106,0;4.9725,2.8536,0;4.2294,2.1845,0;4.8986,1.4414,0;-1.635,-.7995,0;-1.8106,.185,0;9.8997,9.9667,0;8.909,10.1024,0;10.0354,10.9575,0;9.0447,11.0932,0;13.978,13.9502,0;14.1137,14.9409,0;10.1507,15.4837,0;9.5874,15.0562,0;10.1711,11.9482,0;9.1803,12.0839,0;15.5319,14.242,0;15.1044,14.8052,0;12.9872,14.0859,0;13.1229,15.0766,0;9.4517,14.0654,0;10.4425,13.9297,0;11.1414,15.348,0;11.0057,14.3572,0;14.4055,13.3869,0;10.3068,12.939,0;11.9965,14.2215,0;-.4327,-1.2564,0;-2.8774,-.953,0;
Duplicates	CHEMBL5194624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194624.sdf