CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187307 (101738)

Formula C₃₇H₄₈N₂O₇

MW 632.8

InChIKey YDCXQLUDGIVYHN-ZEAXPUFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 96

Rotat_Bonds 21

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 4.94

logP 6.7649

PSA 142.03

MR 181.81

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.96751

PM7_Total_Energy_ev -7633.14042

PM7_Electronic_Energy_ev -81611.4246

PM7_Dipole_Debye 6.4853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 634.22

PM7_COSMO_Volue_cubic_ang 807.83

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 2.817827553283233

OPENEYE_Name [4-[(4-acetamidobenzoyl)amino]phenyl] (~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{R})-3-hydroxy-4,4-dimethyl-oct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoate

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2)OC(=O)CCCC=CCC3C(=O)CC(C3C=CC(C(C)(C)CCCC)O)O)NC(=O)C

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)c1ccc(cc1)NC(=O)C)O)(C)C

InChI 1/C37H48N2O7/c1-5-6-23-37(3,4)34(43)22-21-31-30(32(41)24-33(31)42)11-9-7-8-10-12-35(44)46-29-19-17-28(18-20-29)39-36(45)26-13-15-27(16-14-26)38-25(2)40/h7,9,13-22,30-31,33-34,42-43H,5-6,8,10-12,23-24H2,1-4H3,(H,38,40)(H,39,45)/f/h38-39H

InChI_3D 1S/C37H48N2O7/c1-5-6-23-37(3,4)34(43)22-21-31-30(32(41)24-33(31)42)11-9-7-8-10-12-35(44)46-29-19-17-28(18-20-29)39-36(45)26-13-15-27(16-14-26)38-25(2)40/h7,9,13-22,30-31,33-34,42-43H,5-6,8,10-12,23-24H2,1-4H3,(H,38,40)(H,39,45)/b9-7-,22-21+/t30-,31-,33-,34-/m1/s1

AuxInfo 1/1/N:26,25,27,28,32,34,17,30,16,33,29,31,1,2,3,4,5,6,7,8,14,15,35,21,19,9,11,10,12,22,23,13,24,36,20,18,37,39,38,42,40,44,45,43,41,46/E:(3,4)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;w14;;w16;s9;;;s13;s13;s14s22;s21s23;s19;;;;s16s22;s17;s20;s26;s30s31;s32;s34;s15;s27s28s35s36;s10s18;s11s19;d13;d18;d19;d20;s24;s36;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s38;s39;s44;s45;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,-2.9975,0;.0015,-2.9975,0;-1.7335,-4.0027,0;.0015,-4.0027,0;;-.866,-2.5,0;0,2.0104,0;-.866,-4.5104,0;-1.8622,-13.1563,0;.0473,-15.8446,0;-.5436,-16.6513,0;-.866,-10.5104,0;-1.732,-10.0104,0;0,-1,0;-.866,4.2604,0;-1.732,-6.0104,0;-2.271,-14.0705,0;-.866,-13.2604,0;-.6584,-14.2432,0;-1.5272,-14.7389,0;-1.7321,3.7604,0;3.9233,-16.8685,0;.6662,-19.3966,0;-.6522,-18.8848,0;-.866,-11.5104,0;-1.732,-9.0104,0;-1.732,-7.0104,0;3.0082,-17.2718,0;-1.732,-8.0104,0;2.0931,-17.675,0;1.178,-18.0783,0;-.1404,-17.5664,0;.2629,-18.4815,0;-.866,-1.5,0;0,3.7604,0;-2.3618,-12.2901,0;.866,-1.5,0;-.866,5.2604,0;-2.5981,-5.5104,0;-2.8289,-15.9085,0;.7747,-17.1632,0;-.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,-2.7469,0;.4341,-2.7469,0;-2.1673,-4.2514,0;.4352,-4.2514,0;.5443,-15.8987,0;-1.0407,-16.5972,0;-.433,-10.2604,0;-2.1651,-10.2604,0;-2.7039,-13.8202,0;-2.5649,-14.475,0;-.3687,-13.2085,0;-.1825,-14.0899,0;-1.2346,-15.1443,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;3.7216,-16.411,0;4.1249,-17.326,0;4.3808,-16.6669,0;1.1237,-19.195,0;.2086,-19.5982,0;.8678,-19.8542,0;-.4506,-19.3423,0;-.8538,-18.4272,0;-1.1097,-19.0864,0;-1.366,-11.5104,0;-.366,-11.5104,0;-1.232,-9.0104,0;-2.232,-9.0104,0;-2.232,-7.0104,0;-1.232,-7.0104,0;3.2098,-17.7293,0;2.8065,-16.8142,0;-1.232,-8.0104,0;-2.232,-8.0104,0;2.2947,-18.1326,0;1.8914,-17.2175,0;1.3796,-18.5358,0;.9764,-17.6207,0;-.5979,-17.7681,0;-1.299,-1.25,0;.433,4.0104,0;-2.7255,-16.3977,0;.8289,-16.6661,0;

Duplicates ChEBI187307

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187307.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187307.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187307.sdf

Formula	C₃₇H₄₈N₂O₇
MW	632.8
InChIKey	YDCXQLUDGIVYHN-ZEAXPUFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	96
Rotat_Bonds	21
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	4.94
logP	6.7649
PSA	142.03
MR	181.81
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.96751
PM7_Total_Energy_ev	-7633.14042
PM7_Electronic_Energy_ev	-81611.4246
PM7_Dipole_Debye	6.4853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	634.22
PM7_COSMO_Volue_cubic_ang	807.83
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	2.817827553283233
OPENEYE_Name	[4-[(4-acetamidobenzoyl)amino]phenyl] (~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{R})-3-hydroxy-4,4-dimethyl-oct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoate
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2)OC(=O)CCCC=CCC3C(=O)CC(C3C=CC(C(C)(C)CCCC)O)O)NC(=O)C
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)c1ccc(cc1)NC(=O)C)O)(C)C
InChI	1/C37H48N2O7/c1-5-6-23-37(3,4)34(43)22-21-31-30(32(41)24-33(31)42)11-9-7-8-10-12-35(44)46-29-19-17-28(18-20-29)39-36(45)26-13-15-27(16-14-26)38-25(2)40/h7,9,13-22,30-31,33-34,42-43H,5-6,8,10-12,23-24H2,1-4H3,(H,38,40)(H,39,45)/f/h38-39H
InChI_3D	1S/C37H48N2O7/c1-5-6-23-37(3,4)34(43)22-21-31-30(32(41)24-33(31)42)11-9-7-8-10-12-35(44)46-29-19-17-28(18-20-29)39-36(45)26-13-15-27(16-14-26)38-25(2)40/h7,9,13-22,30-31,33-34,42-43H,5-6,8,10-12,23-24H2,1-4H3,(H,38,40)(H,39,45)/b9-7-,22-21+/t30-,31-,33-,34-/m1/s1
AuxInfo	1/1/N:26,25,27,28,32,34,17,30,16,33,29,31,1,2,3,4,5,6,7,8,14,15,35,21,19,9,11,10,12,22,23,13,24,36,20,18,37,39,38,42,40,44,45,43,41,46/E:(3,4)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;w14;;w16;s9;;;s13;s13;s14s22;s21s23;s19;;;;s16s22;s17;s20;s26;s30s31;s32;s34;s15;s27s28s35s36;s10s18;s11s19;d13;d18;d19;d20;s24;s36;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s38;s39;s44;s45;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,-2.9975,0;.0015,-2.9975,0;-1.7335,-4.0027,0;.0015,-4.0027,0;;-.866,-2.5,0;0,2.0104,0;-.866,-4.5104,0;-1.8622,-13.1563,0;.0473,-15.8446,0;-.5436,-16.6513,0;-.866,-10.5104,0;-1.732,-10.0104,0;0,-1,0;-.866,4.2604,0;-1.732,-6.0104,0;-2.271,-14.0705,0;-.866,-13.2604,0;-.6584,-14.2432,0;-1.5272,-14.7389,0;-1.7321,3.7604,0;3.9233,-16.8685,0;.6662,-19.3966,0;-.6522,-18.8848,0;-.866,-11.5104,0;-1.732,-9.0104,0;-1.732,-7.0104,0;3.0082,-17.2718,0;-1.732,-8.0104,0;2.0931,-17.675,0;1.178,-18.0783,0;-.1404,-17.5664,0;.2629,-18.4815,0;-.866,-1.5,0;0,3.7604,0;-2.3618,-12.2901,0;.866,-1.5,0;-.866,5.2604,0;-2.5981,-5.5104,0;-2.8289,-15.9085,0;.7747,-17.1632,0;-.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,-2.7469,0;.4341,-2.7469,0;-2.1673,-4.2514,0;.4352,-4.2514,0;.5443,-15.8987,0;-1.0407,-16.5972,0;-.433,-10.2604,0;-2.1651,-10.2604,0;-2.7039,-13.8202,0;-2.5649,-14.475,0;-.3687,-13.2085,0;-.1825,-14.0899,0;-1.2346,-15.1443,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;3.7216,-16.411,0;4.1249,-17.326,0;4.3808,-16.6669,0;1.1237,-19.195,0;.2086,-19.5982,0;.8678,-19.8542,0;-.4506,-19.3423,0;-.8538,-18.4272,0;-1.1097,-19.0864,0;-1.366,-11.5104,0;-.366,-11.5104,0;-1.232,-9.0104,0;-2.232,-9.0104,0;-2.232,-7.0104,0;-1.232,-7.0104,0;3.2098,-17.7293,0;2.8065,-16.8142,0;-1.232,-8.0104,0;-2.232,-8.0104,0;2.2947,-18.1326,0;1.8914,-17.2175,0;1.3796,-18.5358,0;.9764,-17.6207,0;-.5979,-17.7681,0;-1.299,-1.25,0;.433,4.0104,0;-2.7255,-16.3977,0;.8289,-16.6661,0;
Duplicates	ChEBI187307
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187307.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187307.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187307.sdf