CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184927 (99617)

Formula C₂₄H₃₄O₅

MW 402.53

InChIKey NOJUFCRKPMOVKL-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.7852

PSA 91.67

MR 111.366

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.89654

PM7_Total_Energy_ev -4884.99754

PM7_Electronic_Energy_ev -44865.18547

PM7_Dipole_Debye 6.4545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 397.61

PM7_COSMO_Volue_cubic_ang 505.47

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 9.705

PM7_Global_Hardness_ev 4.8525

PM7_Global_Softness_ev 0.20607934054611024

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.213125

PM7_Electrophilicity_ev 2.6512371200412157

OPENEYE_Name (4~{R})-4-[(7~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,6,7,8,9,11,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=C2CC(C3C(C2(CCC1=O)C)CC(=O)C4(C3CCC4C(C)CCC(=O)O)C)O

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

InChI 1/C24H34O5/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/h10,13,16-19,22,26H,4-9,11-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H34O5/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/h10,13,16-19,22,26H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,22+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,11,10,22,7,9,1,6,8,24,2,3,15,13,12,16,4,5,14,17,18,25,29,26,27,28/E:(28,29)/F:21,19,20,23,11,10,22,7,9,1,6,8,24,2,3,15,13,12,16,4,5,14,17,18,25,29,26,28,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s7;;s10;s8;s10;s12s13;s11;s6s14;s2s9s12;s4s13s15;s17;s18;;s5;s22;s15s21s23;d3;d4;d5;s5;s16;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:.8679,-.4977,0;1.7371,0,0;;3.4743,3.0237,0;2.1574,6.6598,0;2.6037,-.4989,0;0,1.0056,0;2.5967,2.5196,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;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;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;4.0711,-1.643,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;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;4.5634,-1.7305,0;

Duplicates ChEBI184927

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184927.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184927.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184927.sdf

Formula	C₂₄H₃₄O₅
MW	402.53
InChIKey	NOJUFCRKPMOVKL-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.7852
PSA	91.67
MR	111.366
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.89654
PM7_Total_Energy_ev	-4884.99754
PM7_Electronic_Energy_ev	-44865.18547
PM7_Dipole_Debye	6.4545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	397.61
PM7_COSMO_Volue_cubic_ang	505.47
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	9.705
PM7_Global_Hardness_ev	4.8525
PM7_Global_Softness_ev	0.20607934054611024
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.213125
PM7_Electrophilicity_ev	2.6512371200412157
OPENEYE_Name	(4~{R})-4-[(7~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,6,7,8,9,11,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2CC(C3C(C2(CCC1=O)C)CC(=O)C4(C3CCC4C(C)CCC(=O)O)C)O
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C
InChI	1/C24H34O5/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/h10,13,16-19,22,26H,4-9,11-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H34O5/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/h10,13,16-19,22,26H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,22+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,11,10,22,7,9,1,6,8,24,2,3,15,13,12,16,4,5,14,17,18,25,29,26,27,28/E:(28,29)/F:21,19,20,23,11,10,22,7,9,1,6,8,24,2,3,15,13,12,16,4,5,14,17,18,25,29,26,28,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s7;;s10;s8;s10;s12s13;s11;s6s14;s2s9s12;s4s13s15;s17;s18;;s5;s22;s15s21s23;d3;d4;d5;s5;s16;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:.8679,-.4977,0;1.7371,0,0;;3.4743,3.0237,0;2.1574,6.6598,0;2.6037,-.4989,0;0,1.0056,0;2.5967,2.5196,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;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;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;4.0711,-1.643,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;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;4.5634,-1.7305,0;
Duplicates	ChEBI184927
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184927.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184927.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184927.sdf