CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29623_t1 (8740)

Formula C₃₁H₃₈N₂O₇

MW 550.65

InChIKey JCRIQFIJRHOJEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.1

logP 3.9364

PSA 142.83

MR 153.548

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.36478

PM7_Total_Energy_ev -6756.3536

PM7_Electronic_Energy_ev -61501.09836

PM7_Dipole_Debye 3.31727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -1.787

PM7_COSMO_Area_square_ang 596.23

PM7_COSMO_Volue_cubic_ang 683.6

PM7_Electron_Affinity_ev 1.787

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -5.6

PM7_Electronigativity_ev 5.6

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 4.112247574088644

OPENEYE_Name (~{N}~{E},2~{E},4~{E},6~{R})-~{N}-[(1~{S},5~{S},6~{R})-5-[(~{E})-7-[(2,5-dioxocyclopent-3-en-1-ylidene)amino]-7-oxo-hept-5-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-2,4,6-trimethyl-deca-2,4-dienamide

SMILES C1C(=NC(=O)C(=CC(=CC(C)CCCC)C)C)C(=O)C2C(C1(CCCCC=CC(=O)N=c3c(=O)ccc3=O)O)O2

Canonical_SMILES CCCC[C@H](/C=C(/C=C(/C(=O)/N=C/1C[C@@](O)(CCCC/C=C/C(=O)/N=C/2C(=O)C=CC2=O)[C@H]2[C@@H](C1=O)O2)C)C)C

InChI 1/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h9,12-14,16-17,19,28-29,39H,5-8,10-11,15,18H2,1-4H3

InChI_3D 1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h9,12-14,16-17,19,28-29,39H,5-8,10-11,15,18H2,1-4H3/b12-9+,20-16+,21-17+,32-22+/t19-,28-,29-,31+/m1/s1

AuxInfo 1/0/N:26,27,25,24,28,29,7,8,9,11,30,10,19,20,13,14,12,1,31,16,15,2,4,6,17,3,5,21,22,18,23,32,33,39,35,36,34,37,40,38/E:(13,14)(23,24)(34,35)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;;s7;s7;w9;s8;;s11;;w12;s12w14;s10;s15;s4;s6d19;s5;s21;s1s13s22;s15;s16;;;s26;s28;s29;s14s27s30;w2s18;d3s17;d5;d6;d17;d18;s21s22;d4;s23;s1;s1;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s13;s14;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s40;/rC:;0,-1.0052,0;-6.0947,6.0836,0;-5.8532,7.0556,0;.8675,-1.5027,0;-7.0934,6.0106,0;-2.1929,4.1404,0;-1.5486,3.3756,0;-2.8372,4.9052,0;-3.8216,4.7296,0;-.9043,2.6108,0;-2.5959,-2.509,0;-.26,1.8461,0;-4.3279,-2.5115,0;-1.7291,-3.0077,0;-3.4612,-3.0102,0;-4.4659,5.4944,0;-.8638,-2.5065,0;-6.7065,7.5856,0;-7.4685,6.9376,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-1.7277,-4.0077,0;-3.4597,-4.0102,0;-7.1983,.4485,0;-6.0585,-3.514,0;-6.697,-.4168,0;-6.1958,-1.2821,0;-5.6945,-2.1474,0;-5.1932,-3.0127,0;-.8653,-1.5065,0;-5.4504,5.3188,0;.8694,-2.5027,0;-7.6218,5.1616,0;-4.1258,6.4347,0;.0029,-3.0052,0;2.6018,-.5004,0;-4.9267,7.4319,0;1.995,1.8461,0;-.4922,-.0878,0;-.1729,.4692,0;-2.5753,3.8183,0;-1.8105,4.4625,0;-1.1662,3.6978,0;-1.931,3.0535,0;-2.6671,5.3754,0;-3.9917,4.2594,0;-.5219,2.933,0;-1.2867,2.2887,0;-2.5966,-2.009,0;.1224,2.1682,0;-.6424,1.5239,0;-4.3287,-2.0115,0;-6.7436,8.0842,0;-7.954,7.0569,0;1.9852,-1.4338,0;1.9863,.4323,0;-1.2277,-4.007,0;-2.2277,-4.0084,0;-1.727,-4.5077,0;-2.9597,-4.0095,0;-3.9597,-4.011,0;-3.459,-4.5102,0;-7.6309,.1978,0;-6.7656,.6991,0;-7.4489,.8811,0;-5.8079,-3.9466,0;-6.3092,-3.0813,0;-6.4912,-3.7646,0;-6.2644,-.1662,0;-7.1297,-.6675,0;-6.6284,-1.5328,0;-5.7631,-1.0315,0;-5.2619,-1.8968,0;-6.1271,-2.3981,0;-4.9426,-3.4454,0;1.8249,2.3162,0;

Duplicates ChEBI29623_t1;ChEBI93385_t1;ChEBI93900_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t1.sdf

Formula	C₃₁H₃₈N₂O₇
MW	550.65
InChIKey	JCRIQFIJRHOJEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.1
logP	3.9364
PSA	142.83
MR	153.548
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.36478
PM7_Total_Energy_ev	-6756.3536
PM7_Electronic_Energy_ev	-61501.09836
PM7_Dipole_Debye	3.31727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-1.787
PM7_COSMO_Area_square_ang	596.23
PM7_COSMO_Volue_cubic_ang	683.6
PM7_Electron_Affinity_ev	1.787
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-5.6
PM7_Electronigativity_ev	5.6
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	4.112247574088644
OPENEYE_Name	(~{N}~{E},2~{E},4~{E},6~{R})-~{N}-[(1~{S},5~{S},6~{R})-5-[(~{E})-7-[(2,5-dioxocyclopent-3-en-1-ylidene)amino]-7-oxo-hept-5-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-2,4,6-trimethyl-deca-2,4-dienamide
SMILES	C1C(=NC(=O)C(=CC(=CC(C)CCCC)C)C)C(=O)C2C(C1(CCCCC=CC(=O)N=c3c(=O)ccc3=O)O)O2
Canonical_SMILES	CCCC[C@H](/C=C(/C=C(/C(=O)/N=C/1C[C@@](O)(CCCC/C=C/C(=O)/N=C/2C(=O)C=CC2=O)[C@H]2[C@@H](C1=O)O2)C)C)C
InChI	1/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h9,12-14,16-17,19,28-29,39H,5-8,10-11,15,18H2,1-4H3
InChI_3D	1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h9,12-14,16-17,19,28-29,39H,5-8,10-11,15,18H2,1-4H3/b12-9+,20-16+,21-17+,32-22+/t19-,28-,29-,31+/m1/s1
AuxInfo	1/0/N:26,27,25,24,28,29,7,8,9,11,30,10,19,20,13,14,12,1,31,16,15,2,4,6,17,3,5,21,22,18,23,32,33,39,35,36,34,37,40,38/E:(13,14)(23,24)(34,35)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;;s7;s7;w9;s8;;s11;;w12;s12w14;s10;s15;s4;s6d19;s5;s21;s1s13s22;s15;s16;;;s26;s28;s29;s14s27s30;w2s18;d3s17;d5;d6;d17;d18;s21s22;d4;s23;s1;s1;s7;s7;s8;s8;s9;s10;s11;s11;s12;s13;s13;s14;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s40;/rC:;0,-1.0052,0;-6.0947,6.0836,0;-5.8532,7.0556,0;.8675,-1.5027,0;-7.0934,6.0106,0;-2.1929,4.1404,0;-1.5486,3.3756,0;-2.8372,4.9052,0;-3.8216,4.7296,0;-.9043,2.6108,0;-2.5959,-2.509,0;-.26,1.8461,0;-4.3279,-2.5115,0;-1.7291,-3.0077,0;-3.4612,-3.0102,0;-4.4659,5.4944,0;-.8638,-2.5065,0;-6.7065,7.5856,0;-7.4685,6.9376,0;1.735,-1.0009,0;1.735,0,0;.8675,.5077,0;-1.7277,-4.0077,0;-3.4597,-4.0102,0;-7.1983,.4485,0;-6.0585,-3.514,0;-6.697,-.4168,0;-6.1958,-1.2821,0;-5.6945,-2.1474,0;-5.1932,-3.0127,0;-.8653,-1.5065,0;-5.4504,5.3188,0;.8694,-2.5027,0;-7.6218,5.1616,0;-4.1258,6.4347,0;.0029,-3.0052,0;2.6018,-.5004,0;-4.9267,7.4319,0;1.995,1.8461,0;-.4922,-.0878,0;-.1729,.4692,0;-2.5753,3.8183,0;-1.8105,4.4625,0;-1.1662,3.6978,0;-1.931,3.0535,0;-2.6671,5.3754,0;-3.9917,4.2594,0;-.5219,2.933,0;-1.2867,2.2887,0;-2.5966,-2.009,0;.1224,2.1682,0;-.6424,1.5239,0;-4.3287,-2.0115,0;-6.7436,8.0842,0;-7.954,7.0569,0;1.9852,-1.4338,0;1.9863,.4323,0;-1.2277,-4.007,0;-2.2277,-4.0084,0;-1.727,-4.5077,0;-2.9597,-4.0095,0;-3.9597,-4.011,0;-3.459,-4.5102,0;-7.6309,.1978,0;-6.7656,.6991,0;-7.4489,.8811,0;-5.8079,-3.9466,0;-6.3092,-3.0813,0;-6.4912,-3.7646,0;-6.2644,-.1662,0;-7.1297,-.6675,0;-6.6284,-1.5328,0;-5.7631,-1.0315,0;-5.2619,-1.8968,0;-6.1271,-2.3981,0;-4.9426,-3.4454,0;1.8249,2.3162,0;
Duplicates	ChEBI29623_t1;ChEBI93385_t1;ChEBI93900_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t1.sdf