CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178715_t0 (94817)

Formula C₂₄H₃₆O₄

MW 388.55

InChIKey CNSBFFAXUYPWRQ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.7503

PSA 74.6

MR 111.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.38316

PM7_Total_Energy_ev -4616.99125

PM7_Electronic_Energy_ev -42965.99613

PM7_Dipole_Debye 5.72356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev 0.774

PM7_COSMO_Area_square_ang 392.86

PM7_COSMO_Volue_cubic_ang 500.81

PM7_Electron_Affinity_ev -0.774

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 10.01

PM7_Global_Hardness_ev 5.005

PM7_Global_Softness_ev 0.1998001998001998

PM7_Chemical_Potential_ev -4.231

PM7_Electronigativity_ev 4.231

PM7_Back_Donation_Energy_ev -1.25125

PM7_Electrophilicity_ev 1.7883477522477522

OPENEYE_Name (4~{R})-4-[(3~{R},5~{R},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C12=C(CCC3C1(CCC(C3)O)C)C4CCC(C4(C(=O)C2)C)C(C)CCC(=O)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C

InChI 1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,19+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,7,6,9,8,22,10,11,12,5,24,14,16,2,15,13,1,3,4,17,18,28,25,26,27/E:(27,28)/F:21,19,20,23,7,6,9,8,22,10,11,12,5,24,14,16,2,15,13,1,3,4,17,18,28,25,27,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s3;s2;s6;;s8;;s10;;s2s8;s7s12;s9;s10s12;s1s11s14;s3s13s15;s17;s18;;s4;s22;s15s21s23;d3;d4;s4;s16;s5;s5;s6;s6;s7;s7;s8;s8;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;s27;s28;/rC:2.6012,1.5123,0;3.4759,1.0071,0;3.4743,3.0237,0;2.1574,6.6598,0;2.5967,2.5196,0;3.4748,.0023,0;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;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;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;

Duplicates ChEBI178715_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178715_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178715_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178715_t0.sdf

Formula	C₂₄H₃₆O₄
MW	388.55
InChIKey	CNSBFFAXUYPWRQ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.7503
PSA	74.6
MR	111.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.38316
PM7_Total_Energy_ev	-4616.99125
PM7_Electronic_Energy_ev	-42965.99613
PM7_Dipole_Debye	5.72356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	0.774
PM7_COSMO_Area_square_ang	392.86
PM7_COSMO_Volue_cubic_ang	500.81
PM7_Electron_Affinity_ev	-0.774
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	10.01
PM7_Global_Hardness_ev	5.005
PM7_Global_Softness_ev	0.1998001998001998
PM7_Chemical_Potential_ev	-4.231
PM7_Electronigativity_ev	4.231
PM7_Back_Donation_Energy_ev	-1.25125
PM7_Electrophilicity_ev	1.7883477522477522
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C12=C(CCC3C1(CCC(C3)O)C)C4CCC(C4(C(=O)C2)C)C(C)CCC(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI	1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,19+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,7,6,9,8,22,10,11,12,5,24,14,16,2,15,13,1,3,4,17,18,28,25,26,27/E:(27,28)/F:21,19,20,23,7,6,9,8,22,10,11,12,5,24,14,16,2,15,13,1,3,4,17,18,28,25,27,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1s3;s2;s6;;s8;;s10;;s2s8;s7s12;s9;s10s12;s1s11s14;s3s13s15;s17;s18;;s4;s22;s15s21s23;d3;d4;s4;s16;s5;s5;s6;s6;s7;s7;s8;s8;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;s27;s28;/rC:2.6012,1.5123,0;3.4759,1.0071,0;3.4743,3.0237,0;2.1574,6.6598,0;2.5967,2.5196,0;3.4748,.0023,0;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;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;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;
Duplicates	ChEBI178715_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178715_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178715_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178715_t0.sdf