CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187761 (102164)

Formula C₂₄H₃₀O₅

MW 398.5

InChIKey OWMHJRCOYHXTBV-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.7694

PSA 88.51

MR 109.93

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.56798

PM7_Total_Energy_ev -4830.04802

PM7_Electronic_Energy_ev -42956.2626

PM7_Dipole_Debye 7.49773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.169

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 391.43

PM7_COSMO_Volue_cubic_ang 491.71

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 10.169

PM7_Energy_Gap_ev 9.215

PM7_Global_Hardness_ev 4.6075

PM7_Global_Softness_ev 0.21703743895822028

PM7_Chemical_Potential_ev -5.5615

PM7_Electronigativity_ev 5.5615

PM7_Back_Donation_Energy_ev -1.151875

PM7_Electrophilicity_ev 3.35651462289745

OPENEYE_Name (4~{R})-4-[(8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7,12-trioxo-6,8,9,11,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=CC2(C(=CC1=O)CC(=O)C3C2CC(=O)C4(C3CCC4C(C)CCC(=O)O)C)C

Canonical_SMILES OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)CC2=CC(=O)C=C[C@]12C)C

InChI 1/C24H30O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-18,22H,4-7,11-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H30O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-18,22H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,22+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,12,11,22,1,3,2,9,10,24,4,5,16,15,14,6,7,8,13,17,18,25,26,27,28,29/E:(28,29)/F:21,19,20,23,12,11,22,1,3,2,9,10,24,4,5,16,15,14,6,7,8,13,17,18,25,26,27,29,28/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4s6;s7;;s11;s6;s10s13;s11s13;s12;s3s4s14;s7s15s16;s17;s18;;s8;s22;s16s21s23;d5;d6;d7;d8;s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;3.4748,.0023,0;3.4743,3.0237,0;2.1574,6.6598,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;4.3402,-.4988,0;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;

Duplicates ChEBI187761

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187761.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187761.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187761.sdf

Formula	C₂₄H₃₀O₅
MW	398.5
InChIKey	OWMHJRCOYHXTBV-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.7694
PSA	88.51
MR	109.93
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.56798
PM7_Total_Energy_ev	-4830.04802
PM7_Electronic_Energy_ev	-42956.2626
PM7_Dipole_Debye	7.49773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.169
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	391.43
PM7_COSMO_Volue_cubic_ang	491.71
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	10.169
PM7_Energy_Gap_ev	9.215
PM7_Global_Hardness_ev	4.6075
PM7_Global_Softness_ev	0.21703743895822028
PM7_Chemical_Potential_ev	-5.5615
PM7_Electronigativity_ev	5.5615
PM7_Back_Donation_Energy_ev	-1.151875
PM7_Electrophilicity_ev	3.35651462289745
OPENEYE_Name	(4~{R})-4-[(8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7,12-trioxo-6,8,9,11,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2(C(=CC1=O)CC(=O)C3C2CC(=O)C4(C3CCC4C(C)CCC(=O)O)C)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)CC2=CC(=O)C=C[C@]12C)C
InChI	1/C24H30O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-18,22H,4-7,11-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H30O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-18,22H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,22+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,12,11,22,1,3,2,9,10,24,4,5,16,15,14,6,7,8,13,17,18,25,26,27,28,29/E:(28,29)/F:21,19,20,23,12,11,22,1,3,2,9,10,24,4,5,16,15,14,6,7,8,13,17,18,25,26,27,29,28/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s4s6;s7;;s11;s6;s10s13;s11s13;s12;s3s4s14;s7s15s16;s17;s18;;s8;s22;s16s21s23;d5;d6;d7;d8;s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;3.4748,.0023,0;3.4743,3.0237,0;2.1574,6.6598,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;4.3402,-.4988,0;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;
Duplicates	ChEBI187761
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187761.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187761.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187761.sdf