CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186610 (101121)

Formula C₂₄H₃₆O₃

MW 372.55

InChIKey YBJJCKIGXYAVGR-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 5.3473

PSA 57.53

MR 110.492

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.54697

PM7_Total_Energy_ev -4321.2811

PM7_Electronic_Energy_ev -40095.28494

PM7_Dipole_Debye 0.78126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev 0.83

PM7_COSMO_Area_square_ang 387.64

PM7_COSMO_Volue_cubic_ang 490.9

PM7_Electron_Affinity_ev -0.83

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 9.685

PM7_Global_Hardness_ev 4.8425

PM7_Global_Softness_ev 0.20650490449148168

PM7_Chemical_Potential_ev -4.0125

PM7_Electronigativity_ev 4.0125

PM7_Back_Donation_Energy_ev -1.210625

PM7_Electrophilicity_ev 1.662380614352091

OPENEYE_Name (4~{R})-4-[(3~{R},5~{R},9~{R},10~{S},13~{R},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=CC2(C(=C3C1C4(CCC(CC4CC3)O)C)CCC2C(C)CCC(=O)O)C

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@](C=C[C@H]21)(C)[C@H](CC3)[C@@H](CCC(=O)O)C)C

InChI 1/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h11,13,15-17,19,21,25H,4-10,12,14H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h11,13,15-17,19,21,25H,4-10,12,14H2,1-3H3,(H,26,27)/t15-,16-,17-,19-,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,23,8,6,9,7,22,10,1,11,2,12,24,14,16,3,15,4,13,5,18,17,27,25,26/E:(26,27)/F:21,20,19,23,8,6,9,7,22,10,1,11,2,12,24,14,16,3,15,4,13,5,18,17,27,26,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3;s4;s6;s7;;s10;;s1s3;s8s12;s9;s10s12;s2s4s15;s11s13s14;s17;s18;;s5;s22;s15s21s23;d5;s5;s16;s1;s2;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;s26;s27;/rC:2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.1574,6.6598,0;3.4748,.0023,0;6.0915,1.5061,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;2.1634,2.7691,0;3.4749,3.5237,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;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;2.6027,1.0123,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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;-1.0876,-1.7334,0;

Duplicates ChEBI186610

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186610.sdf

Formula	C₂₄H₃₆O₃
MW	372.55
InChIKey	YBJJCKIGXYAVGR-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	5.3473
PSA	57.53
MR	110.492
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.54697
PM7_Total_Energy_ev	-4321.2811
PM7_Electronic_Energy_ev	-40095.28494
PM7_Dipole_Debye	0.78126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	0.83
PM7_COSMO_Area_square_ang	387.64
PM7_COSMO_Volue_cubic_ang	490.9
PM7_Electron_Affinity_ev	-0.83
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	9.685
PM7_Global_Hardness_ev	4.8425
PM7_Global_Softness_ev	0.20650490449148168
PM7_Chemical_Potential_ev	-4.0125
PM7_Electronigativity_ev	4.0125
PM7_Back_Donation_Energy_ev	-1.210625
PM7_Electrophilicity_ev	1.662380614352091
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},9~{R},10~{S},13~{R},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2(C(=C3C1C4(CCC(CC4CC3)O)C)CCC2C(C)CCC(=O)O)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@](C=C[C@H]21)(C)[C@H](CC3)[C@@H](CCC(=O)O)C)C
InChI	1/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h11,13,15-17,19,21,25H,4-10,12,14H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h11,13,15-17,19,21,25H,4-10,12,14H2,1-3H3,(H,26,27)/t15-,16-,17-,19-,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,23,8,6,9,7,22,10,1,11,2,12,24,14,16,3,15,4,13,5,18,17,27,25,26/E:(26,27)/F:21,20,19,23,8,6,9,7,22,10,1,11,2,12,24,14,16,3,15,4,13,5,18,17,27,26,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3;s4;s6;s7;;s10;;s1s3;s8s12;s9;s10s12;s2s4s15;s11s13s14;s17;s18;;s5;s22;s15s21s23;d5;s5;s16;s1;s2;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;s26;s27;/rC:2.5967,2.5196,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.1574,6.6598,0;3.4748,.0023,0;6.0915,1.5061,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;2.1634,2.7691,0;3.4749,3.5237,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;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;2.6027,1.0123,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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;-1.0876,-1.7334,0;
Duplicates	ChEBI186610
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186610.sdf