CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184605_t1 (99304)

Formula C₂₄H₃₂O₅

MW 400.51

InChIKey VPFMMRDDJOSQII-GRCMXJJANA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.556

PSA 91.67

MR 111.776

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.09646

PM7_Total_Energy_ev -4860.25485

PM7_Electronic_Energy_ev -44395.02839

PM7_Dipole_Debye 20.02063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.019

PM7_LUMO_Energy_ev 4.961

PM7_COSMO_Area_square_ang 389.28

PM7_COSMO_Volue_cubic_ang 501.13

PM7_Electron_Affinity_ev -4.961

PM7_Ionization_Energy_ev 3.019

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev 0.971

PM7_Electronigativity_ev -0.971

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 0.11815050125313283

OPENEYE_Name (4~{R})-4-[(5~{S},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxido-1,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate

SMILES C1(=CC(=O)C2(C(C1)CC(=O)C3C2CCC4(C3CCC4C(C)CCC(=O)[O-])C)C)[O-]

Canonical_SMILES OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)C(=O)C=C(C2)O)C

InChI 1/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h12-14,16-18,22,25H,4-11H2,1-3H3,(H,28,29)/p-2/fC24H32O5/h25h/q-2

InChI_3D 1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h12-14,16-18,22,25H,4-11H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23-,24+/m1/s1

AuxInfo 1/1/N:21,20,19,23,10,8,22,9,11,6,7,5,24,13,1,16,15,14,3,2,4,12,18,17,25,27,26,28,29/E:(28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;s3;;;s8;s9;s3;s6s7;s9s12;s8s12;s10;s2s13s14;s11s15s16;s17;s18;;s4;s22;s16s21s23;s1;d2;d3;d4;s4;s5;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;/rC:;.8679,1.5135,0;3.4748,.0023,0;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;1.7371,0,0;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;.2254,1.8895,0;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;.8679,2.5135,0;4.3402,-.4988,0;2.4973,7.6003,0;1.173,6.484,0;-.4337,1.2543,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;1.3044,.2505,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.0271,1.4579,0;-.2061,2.142,0;.478,2.321,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;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;

Duplicates ChEBI184605_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184605_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184605_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184605_t1.sdf

Formula	C₂₄H₃₂O₅
MW	400.51
InChIKey	VPFMMRDDJOSQII-GRCMXJJANA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.556
PSA	91.67
MR	111.776
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.09646
PM7_Total_Energy_ev	-4860.25485
PM7_Electronic_Energy_ev	-44395.02839
PM7_Dipole_Debye	20.02063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.019
PM7_LUMO_Energy_ev	4.961
PM7_COSMO_Area_square_ang	389.28
PM7_COSMO_Volue_cubic_ang	501.13
PM7_Electron_Affinity_ev	-4.961
PM7_Ionization_Energy_ev	3.019
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	0.971
PM7_Electronigativity_ev	-0.971
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	0.11815050125313283
OPENEYE_Name	(4~{R})-4-[(5~{S},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxido-1,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C1(=CC(=O)C2(C(C1)CC(=O)C3C2CCC4(C3CCC4C(C)CCC(=O)[O-])C)C)[O-]
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)C(=O)C=C(C2)O)C
InChI	1/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h12-14,16-18,22,25H,4-11H2,1-3H3,(H,28,29)/p-2/fC24H32O5/h25h/q-2
InChI_3D	1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h12-14,16-18,22,25H,4-11H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23-,24+/m1/s1
AuxInfo	1/1/N:21,20,19,23,10,8,22,9,11,6,7,5,24,13,1,16,15,14,3,2,4,12,18,17,25,27,26,28,29/E:(28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;s3;;;s8;s9;s3;s6s7;s9s12;s8s12;s10;s2s13s14;s11s15s16;s17;s18;;s4;s22;s16s21s23;s1;d2;d3;d4;s4;s5;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;/rC:;.8679,1.5135,0;3.4748,.0023,0;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;1.7371,0,0;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;.2254,1.8895,0;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;.8679,2.5135,0;4.3402,-.4988,0;2.4973,7.6003,0;1.173,6.484,0;-.4337,1.2543,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;1.3044,.2505,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.0271,1.4579,0;-.2061,2.142,0;.478,2.321,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;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;
Duplicates	ChEBI184605_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184605_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184605_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184605_t1.sdf