CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178716 (94819)

Formula C₂₄H₃₆O₄

MW 388.55

InChIKey IUOBSXJKRQJWKZ-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 8

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 3.02

logP 4.6062

PSA 74.6

MR 111.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.84955

PM7_Total_Energy_ev -4616.82321

PM7_Electronic_Energy_ev -43174.38679

PM7_Dipole_Debye 4.99197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev 0.7

PM7_COSMO_Area_square_ang 390.84

PM7_COSMO_Volue_cubic_ang 502.23

PM7_Electron_Affinity_ev -0.7

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 10.485

PM7_Global_Hardness_ev 5.2425

PM7_Global_Softness_ev 0.19074868860276586

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -1.310625

PM7_Electrophilicity_ev 1.9679834287076776

OPENEYE_Name (4~{R})-4-[(5~{R},8~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=C2C(CCC3C2(CCC(=O)C3)C)C4CCC(C4(C1O)C)C(C)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C=C1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)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/h13-15,17-19,21,26H,4-12H2,1-3H3,(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/h13-15,17-19,21,26H,4-12H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,9,8,11,10,22,5,7,6,1,24,14,3,13,16,15,2,12,4,17,18,25,28,26,27/E:(27,28)/F:21,19,20,23,9,8,11,10,22,5,7,6,1,24,14,3,13,16,15,2,12,4,17,18,25,28,27,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s3;s5;;s8;;s10;s1;s2s8;s6s9;s10s13;s11;s2s7s14;s12s15s16;s17;s18;;s4;s22;s16s21s23;d3;d4;s4;s12;s1;s5;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;s27;s28;/rC:2.5967,2.5196,0;2.6012,1.5123,0;;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4748,.0023,0;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;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;-.8653,-.5013,0;2.4973,7.6003,0;1.173,6.484,0;2.8327,3.7907,0;2.1634,2.7691,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.796,3.4064,0;3.4764,1.5071,0;1.3044,.2505,0;4.4764,1.0252,0;5.5408,3.4103,0;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;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;2.3402,3.7047,0;

Duplicates ChEBI178716

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178716.sdf

Formula	C₂₄H₃₆O₄
MW	388.55
InChIKey	IUOBSXJKRQJWKZ-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	8
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	3.02
logP	4.6062
PSA	74.6
MR	111.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.84955
PM7_Total_Energy_ev	-4616.82321
PM7_Electronic_Energy_ev	-43174.38679
PM7_Dipole_Debye	4.99197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	0.7
PM7_COSMO_Area_square_ang	390.84
PM7_COSMO_Volue_cubic_ang	502.23
PM7_Electron_Affinity_ev	-0.7
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	10.485
PM7_Global_Hardness_ev	5.2425
PM7_Global_Softness_ev	0.19074868860276586
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-1.310625
PM7_Electrophilicity_ev	1.9679834287076776
OPENEYE_Name	(4~{R})-4-[(5~{R},8~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2C(CCC3C2(CCC(=O)C3)C)C4CCC(C4(C1O)C)C(C)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C=C1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)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/h13-15,17-19,21,26H,4-12H2,1-3H3,(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/h13-15,17-19,21,26H,4-12H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,9,8,11,10,22,5,7,6,1,24,14,3,13,16,15,2,12,4,17,18,25,28,26,27/E:(27,28)/F:21,19,20,23,9,8,11,10,22,5,7,6,1,24,14,3,13,16,15,2,12,4,17,18,25,28,27,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s3;s5;;s8;;s10;s1;s2s8;s6s9;s10s13;s11;s2s7s14;s12s15s16;s17;s18;;s4;s22;s16s21s23;d3;d4;s4;s12;s1;s5;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;s27;s28;/rC:2.5967,2.5196,0;2.6012,1.5123,0;;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;3.4748,.0023,0;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;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;-.8653,-.5013,0;2.4973,7.6003,0;1.173,6.484,0;2.8327,3.7907,0;2.1634,2.7691,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.796,3.4064,0;3.4764,1.5071,0;1.3044,.2505,0;4.4764,1.0252,0;5.5408,3.4103,0;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;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;2.3402,3.7047,0;
Duplicates	ChEBI178716
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178716.sdf