CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29623_t0 (8739)

Formula C₃₁H₃₈N₂O₇

MW 550.65

InChIKey TWWQHCKLTXDWBD-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.8

logP 4.4857

PSA 145.33

MR 151.731

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.87318

PM7_Total_Energy_ev -6757.42747

PM7_Electronic_Energy_ev -59181.84523

PM7_Dipole_Debye 3.24933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 608.29

PM7_COSMO_Volue_cubic_ang 671.61

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 3.1453533512064342

OPENEYE_Name (2~{E},4~{E},6~{R})-~{N}-[(1~{S},5~{S},6~{R})-5-hydroxy-5-[(1~{E},3~{E},5~{E})-7-[(2-hydroxy-5-oxo-cyclopenten-1-yl)amino]-7-oxo-hepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyl-deca-2,4-dienamide

SMILES C1=C(C(=O)C2C(C1(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O)O2)NC(=O)C(=CC(=CC(C)CCCC)C)C

Canonical_SMILES CCCC[C@H](/C=C(/C=C(/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=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/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/f/h32-33H

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/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28-,29-,31+/m1/s1

AuxInfo 1/1/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/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;;w7;s7;w9;s8;;w11;;w12;s12w14;s10;s15;s4;s6s19;s5;s21;s1s13s22;s15;s16;;;s26;s28;s29;s14s27s30;s2s18;s3s17;d5;d6;d17;d18;s21s22;s4;s23;s1;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s39;s40;/rC:;0,-1.0052,0;-1.4765,8.6666,0;-1.2374,9.6391,0;.8675,-1.5027,0;-2.474,8.5962,0;-.224,4.4916,0;-.5641,3.5512,0;-.8683,5.2563,0;-.5281,6.1967,0;.0802,2.7864,0;-2.5959,-2.509,0;-.26,1.8461,0;-4.3279,-2.5115,0;-1.7291,-3.0077,0;-3.4612,-3.0102,0;-1.1724,6.9615,0;-.8638,-2.5065,0;-2.0874,10.169,0;-2.855,9.5211,0;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;-.8322,7.9019,0;.8694,-2.5027,0;-3.0008,7.7462,0;-2.1568,6.7859,0;.0029,-3.0052,0;2.6018,-.5004,0;-.3111,10.0157,0;1.5118,1.2725,0;-.4337,.2487,0;.2683,4.5794,0;-1.0564,3.4634,0;-1.3605,5.1686,0;-.0358,6.2845,0;.5724,2.8742,0;-2.5966,-2.009,0;-.7522,1.7583,0;-4.3287,-2.0115,0;-2.4479,10.5155,0;-1.7802,10.5635,0;-3.2952,9.284,0;-3.1363,9.9345,0;1.9852,-1.4338,0;1.3013,-.2487,0;-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;-1.2987,-1.2571,0;-.34,7.9896,0;-.2425,10.511,0;2.004,1.1847,0;

Duplicates ChEBI29623_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t0.sdf

Formula	C₃₁H₃₈N₂O₇
MW	550.65
InChIKey	TWWQHCKLTXDWBD-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.8
logP	4.4857
PSA	145.33
MR	151.731
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.87318
PM7_Total_Energy_ev	-6757.42747
PM7_Electronic_Energy_ev	-59181.84523
PM7_Dipole_Debye	3.24933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	608.29
PM7_COSMO_Volue_cubic_ang	671.61
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	3.1453533512064342
OPENEYE_Name	(2~{E},4~{E},6~{R})-~{N}-[(1~{S},5~{S},6~{R})-5-hydroxy-5-[(1~{E},3~{E},5~{E})-7-[(2-hydroxy-5-oxo-cyclopenten-1-yl)amino]-7-oxo-hepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyl-deca-2,4-dienamide
SMILES	C1=C(C(=O)C2C(C1(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O)O2)NC(=O)C(=CC(=CC(C)CCCC)C)C
Canonical_SMILES	CCCC[C@H](/C=C(/C=C(/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=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/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/f/h32-33H
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/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28-,29-,31+/m1/s1
AuxInfo	1/1/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/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;;w7;s7;w9;s8;;w11;;w12;s12w14;s10;s15;s4;s6s19;s5;s21;s1s13s22;s15;s16;;;s26;s28;s29;s14s27s30;s2s18;s3s17;d5;d6;d17;d18;s21s22;s4;s23;s1;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s39;s40;/rC:;0,-1.0052,0;-1.4765,8.6666,0;-1.2374,9.6391,0;.8675,-1.5027,0;-2.474,8.5962,0;-.224,4.4916,0;-.5641,3.5512,0;-.8683,5.2563,0;-.5281,6.1967,0;.0802,2.7864,0;-2.5959,-2.509,0;-.26,1.8461,0;-4.3279,-2.5115,0;-1.7291,-3.0077,0;-3.4612,-3.0102,0;-1.1724,6.9615,0;-.8638,-2.5065,0;-2.0874,10.169,0;-2.855,9.5211,0;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;-.8322,7.9019,0;.8694,-2.5027,0;-3.0008,7.7462,0;-2.1568,6.7859,0;.0029,-3.0052,0;2.6018,-.5004,0;-.3111,10.0157,0;1.5118,1.2725,0;-.4337,.2487,0;.2683,4.5794,0;-1.0564,3.4634,0;-1.3605,5.1686,0;-.0358,6.2845,0;.5724,2.8742,0;-2.5966,-2.009,0;-.7522,1.7583,0;-4.3287,-2.0115,0;-2.4479,10.5155,0;-1.7802,10.5635,0;-3.2952,9.284,0;-3.1363,9.9345,0;1.9852,-1.4338,0;1.3013,-.2487,0;-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;-1.2987,-1.2571,0;-.34,7.9896,0;-.2425,10.511,0;2.004,1.1847,0;
Duplicates	ChEBI29623_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29623_t0.sdf