CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181781 (97197)

Formula C₂₄H₃₆O₄

MW 388.55

InChIKey MEFHLJCGADQRRZ-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 5

Unbranched_Chain 2

Chiral_Centers 9

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 3.84

logP 4.4621

PSA 74.6

MR 111.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.59885

PM7_Total_Energy_ev -4616.77926

PM7_Electronic_Energy_ev -43161.44844

PM7_Dipole_Debye 6.17915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 392.26

PM7_COSMO_Volue_cubic_ang 502.21

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 9.571

PM7_Global_Hardness_ev 4.7855

PM7_Global_Softness_ev 0.20896458050360464

PM7_Chemical_Potential_ev -4.9915

PM7_Electronigativity_ev 4.9915

PM7_Back_Donation_Energy_ev -1.196375

PM7_Electrophilicity_ev 2.6031838104691256

OPENEYE_Name (~{E},4~{R})-4-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoic acid

SMILES C1(=O)CC2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C=CC(=O)O)C)C)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/C(=O)O)C)C)C

InChI 1/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1

AuxInfo 1/1/N:23,21,22,3,8,6,2,9,7,11,10,12,5,24,14,18,17,15,16,1,4,13,19,20,28,25,26,27/E:(27,28)/F:23,21,22,3,8,6,2,9,7,11,10,12,5,24,14,18,17,15,16,1,4,13,19,20,28,25,27,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s1;;;s6;;s7;s9;;s1;s5s12;s6s13;s7s13;s8;s9s12;s11s14s16;s10s15s17;s19;s20;;s3s17s23;d1;d4;s4;s18;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s28;/rC:3.4748,.0023,0;4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;6.3847,6.2994,0;5.2684,7.6238,0;-.5953,-1.6456,0;4.2094,6.1648,0;5.3257,4.8405,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.4764,1.5071,0;2.1698,.2505,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;3.7085,4.0437,0;5.6507,7.946,0;-1.0876,-1.7334,0;

Duplicates ChEBI181781

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181781.sdf

Formula	C₂₄H₃₆O₄
MW	388.55
InChIKey	MEFHLJCGADQRRZ-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	5
Unbranched_Chain	2
Chiral_Centers	9
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	3.84
logP	4.4621
PSA	74.6
MR	111.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.59885
PM7_Total_Energy_ev	-4616.77926
PM7_Electronic_Energy_ev	-43161.44844
PM7_Dipole_Debye	6.17915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	392.26
PM7_COSMO_Volue_cubic_ang	502.21
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	9.571
PM7_Global_Hardness_ev	4.7855
PM7_Global_Softness_ev	0.20896458050360464
PM7_Chemical_Potential_ev	-4.9915
PM7_Electronigativity_ev	4.9915
PM7_Back_Donation_Energy_ev	-1.196375
PM7_Electrophilicity_ev	2.6031838104691256
OPENEYE_Name	(~{E},4~{R})-4-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
SMILES	C1(=O)CC2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C=CC(=O)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/C(=O)O)C)C)C
InChI	1/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-19,22,25H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
AuxInfo	1/1/N:23,21,22,3,8,6,2,9,7,11,10,12,5,24,14,18,17,15,16,1,4,13,19,20,28,25,26,27/E:(27,28)/F:23,21,22,3,8,6,2,9,7,11,10,12,5,24,14,18,17,15,16,1,4,13,19,20,28,25,27,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s1;;;s6;;s7;s9;;s1;s5s12;s6s13;s7s13;s8;s9s12;s11s14s16;s10s15s17;s19;s20;;s3s17s23;d1;d4;s4;s18;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s28;/rC:3.4748,.0023,0;4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;3.4759,1.0071,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;6.3847,6.2994,0;5.2684,7.6238,0;-.5953,-1.6456,0;4.2094,6.1648,0;5.3257,4.8405,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.4764,1.5071,0;2.1698,.2505,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;3.7085,4.0437,0;5.6507,7.946,0;-1.0876,-1.7334,0;
Duplicates	ChEBI181781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181781.sdf