CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188277 (102628)

Formula C₃₃H₄₁NO₆

MW 547.69

InChIKey PDKOSADNQUKMKP-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 6.0974

PSA 112.93

MR 158.143

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.39127

PM7_Total_Energy_ev -6565.04897

PM7_Electronic_Energy_ev -70316.28087

PM7_Dipole_Debye 5.80541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 522.83

PM7_COSMO_Volue_cubic_ang 708.25

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 3.0961987970015716

OPENEYE_Name (4-benzamidophenyl) (~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoate

SMILES c1ccc(cc1)C(=O)Nc2ccc(cc2)OC(=O)CCCC=CCC3C(=O)CC(C3C=CC(CCCCC)O)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)Oc1ccc(cc1)NC(=O)c1ccccc1)O

InChI 1/C33H41NO6/c1-2-3-7-14-26(35)19-22-29-28(30(36)23-31(29)37)15-10-4-5-11-16-32(38)40-27-20-17-25(18-21-27)34-33(39)24-12-8-6-9-13-24/h4,6,8-10,12-13,17-22,26,28-29,31,35,37H,2-3,5,7,11,14-16,23H2,1H3,(H,34,39)/f/h34H

InChI_3D 1S/C33H41NO6/c1-2-3-7-14-26(35)19-22-29-28(30(36)23-31(29)37)15-10-4-5-11-16-32(38)40-27-20-17-25(18-21-27)34-33(39)24-12-8-6-9-13-24/h4,6,8-10,12-13,17-22,26,28-29,31,35,37H,2-3,5,7,11,14-16,23H2,1H3,(H,34,39)/b10-4-,22-19+/t26-,28+,29+,31+/m0/s1

AuxInfo 1/1/N:24,28,30,17,26,1,31,2,3,16,29,4,5,32,25,27,6,7,15,8,9,14,20,10,11,33,12,21,22,13,23,19,18,34,39,35,38,37,36,40/E:(8,9)(12,13)(17,18)(20,21)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;w14;;w16;s10;;s13;s13;s14s21;s20s22;;s16s21;s17;s19;s24;s26s27;s28;s30;s31;s15s32;s11s18;d13;d18;d19;s23;s33;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;2.2608,10.4765,0;2.2939,13.7737,0;1.5529,14.4452,0;-.866,12.5208,0;-1.7321,12.0208,0;0,3.0104,0;-1.7321,8.0208,0;3.1285,10.9764,0;1.5155,11.1458,0;1.9247,12.0632,0;2.919,11.9542,0;2.819,20.3101,0;0,12.0208,0;-1.7321,11.0208,0;-1.7321,9.0208,0;2.608,19.3326,0;-1.7321,10.0208,0;2.397,18.3552,0;2.186,17.3777,0;1.9749,16.4002,0;1.7639,15.4227,0;-.866,3.5104,0;2.1564,9.482,0;.866,3.5104,0;-2.5981,7.5208,0;4.6595,12.1365,0;.7864,15.6337,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;2.77,13.9267,0;1.0769,14.2922,0;-.866,13.0208,0;-2.1651,12.2708,0;3.3318,10.5196,0;3.6039,11.1312,0;1.2219,10.7411,0;1.4494,12.2186,0;2.9202,12.4542,0;2.3302,20.4156,0;3.3077,20.2046,0;2.9245,20.7989,0;-.25,11.5878,0;.25,12.4538,0;-1.2321,11.0208,0;-2.2321,11.0208,0;-2.2321,9.0208,0;-1.2321,9.0208,0;3.0967,19.2271,0;2.1192,19.4382,0;-1.2321,10.0208,0;-2.2321,10.0208,0;2.8857,18.2497,0;1.9082,18.4607,0;2.6747,17.2722,0;1.6972,17.4832,0;2.4637,16.2947,0;1.4862,16.5057,0;2.2527,15.3172,0;-1.299,3.2604,0;4.863,12.5931,0;.4507,15.2632,0;

Duplicates ChEBI188277

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188277.sdf

Formula	C₃₃H₄₁NO₆
MW	547.69
InChIKey	PDKOSADNQUKMKP-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	6.0974
PSA	112.93
MR	158.143
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.39127
PM7_Total_Energy_ev	-6565.04897
PM7_Electronic_Energy_ev	-70316.28087
PM7_Dipole_Debye	5.80541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	522.83
PM7_COSMO_Volue_cubic_ang	708.25
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	3.0961987970015716
OPENEYE_Name	(4-benzamidophenyl) (~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoate
SMILES	c1ccc(cc1)C(=O)Nc2ccc(cc2)OC(=O)CCCC=CCC3C(=O)CC(C3C=CC(CCCCC)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)Oc1ccc(cc1)NC(=O)c1ccccc1)O
InChI	1/C33H41NO6/c1-2-3-7-14-26(35)19-22-29-28(30(36)23-31(29)37)15-10-4-5-11-16-32(38)40-27-20-17-25(18-21-27)34-33(39)24-12-8-6-9-13-24/h4,6,8-10,12-13,17-22,26,28-29,31,35,37H,2-3,5,7,11,14-16,23H2,1H3,(H,34,39)/f/h34H
InChI_3D	1S/C33H41NO6/c1-2-3-7-14-26(35)19-22-29-28(30(36)23-31(29)37)15-10-4-5-11-16-32(38)40-27-20-17-25(18-21-27)34-33(39)24-12-8-6-9-13-24/h4,6,8-10,12-13,17-22,26,28-29,31,35,37H,2-3,5,7,11,14-16,23H2,1H3,(H,34,39)/b10-4-,22-19+/t26-,28+,29+,31+/m0/s1
AuxInfo	1/1/N:24,28,30,17,26,1,31,2,3,16,29,4,5,32,25,27,6,7,15,8,9,14,20,10,11,33,12,21,22,13,23,19,18,34,39,35,38,37,36,40/E:(8,9)(12,13)(17,18)(20,21)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;w14;;w16;s10;;s13;s13;s14s21;s20s22;;s16s21;s17;s19;s24;s26s27;s28;s30;s31;s15s32;s11s18;d13;d18;d19;s23;s33;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s16;s17;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;2.2608,10.4765,0;2.2939,13.7737,0;1.5529,14.4452,0;-.866,12.5208,0;-1.7321,12.0208,0;0,3.0104,0;-1.7321,8.0208,0;3.1285,10.9764,0;1.5155,11.1458,0;1.9247,12.0632,0;2.919,11.9542,0;2.819,20.3101,0;0,12.0208,0;-1.7321,11.0208,0;-1.7321,9.0208,0;2.608,19.3326,0;-1.7321,10.0208,0;2.397,18.3552,0;2.186,17.3777,0;1.9749,16.4002,0;1.7639,15.4227,0;-.866,3.5104,0;2.1564,9.482,0;.866,3.5104,0;-2.5981,7.5208,0;4.6595,12.1365,0;.7864,15.6337,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;2.77,13.9267,0;1.0769,14.2922,0;-.866,13.0208,0;-2.1651,12.2708,0;3.3318,10.5196,0;3.6039,11.1312,0;1.2219,10.7411,0;1.4494,12.2186,0;2.9202,12.4542,0;2.3302,20.4156,0;3.3077,20.2046,0;2.9245,20.7989,0;-.25,11.5878,0;.25,12.4538,0;-1.2321,11.0208,0;-2.2321,11.0208,0;-2.2321,9.0208,0;-1.2321,9.0208,0;3.0967,19.2271,0;2.1192,19.4382,0;-1.2321,10.0208,0;-2.2321,10.0208,0;2.8857,18.2497,0;1.9082,18.4607,0;2.6747,17.2722,0;1.6972,17.4832,0;2.4637,16.2947,0;1.4862,16.5057,0;2.2527,15.3172,0;-1.299,3.2604,0;4.863,12.5931,0;.4507,15.2632,0;
Duplicates	ChEBI188277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188277.sdf