CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188170 (102523)

Formula C₂₄H₃₈O₃

MW 374.56

InChIKey IUJRQVPSTXZBJZ-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

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 4.43

logP 5.4272

PSA 57.53

MR 110.966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.57459

PM7_Total_Energy_ev -4348.71779

PM7_Electronic_Energy_ev -41106.15018

PM7_Dipole_Debye 3.52089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev 0.852

PM7_COSMO_Area_square_ang 388.21

PM7_COSMO_Volue_cubic_ang 498.15

PM7_Electron_Affinity_ev -0.852

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 9.936

PM7_Global_Hardness_ev 4.968

PM7_Global_Softness_ev 0.20128824476650564

PM7_Chemical_Potential_ev -4.116

PM7_Electronigativity_ev 4.116

PM7_Back_Donation_Energy_ev -1.242

PM7_Electrophilicity_ev 1.7050579710144929

OPENEYE_Name (4~{R})-4-[(3~{R},5~{R},9~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(CC4C1)O)C)C)C(C)CCC(=O)O

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

InChI 1/C24H38O3/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/h6,15-17,19-21,25H,4-5,7-14H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H38O3/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/h6,15-17,19-21,25H,4-5,7-14H2,1-3H3,(H,26,27)/t15-,16-,17-,19-,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,4,1,7,5,22,8,6,10,9,11,24,14,16,2,15,12,13,3,17,18,27,25,26/E:(26,27)/F:21,19,20,23,4,1,7,5,22,8,6,10,9,11,24,14,16,2,15,12,13,3,17,18,27,26,25/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;;s6;s8;;s2s5;s2s6;s4s11;s7;s8s11;s10s13s14;s9s12s15;s17;s18;;s3;s22;s15s21s23;d3;s3;s16;s1;s4;s4;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;s26;s27;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.1574,6.6598,0;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;4.3477,1.5084,0;2.6012,1.5123,0;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;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;3.9075,-.2483,0;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;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;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 ChEBI188170

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188170.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188170.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188170.sdf

Formula	C₂₄H₃₈O₃
MW	374.56
InChIKey	IUJRQVPSTXZBJZ-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
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	4.43
logP	5.4272
PSA	57.53
MR	110.966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.57459
PM7_Total_Energy_ev	-4348.71779
PM7_Electronic_Energy_ev	-41106.15018
PM7_Dipole_Debye	3.52089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	0.852
PM7_COSMO_Area_square_ang	388.21
PM7_COSMO_Volue_cubic_ang	498.15
PM7_Electron_Affinity_ev	-0.852
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	9.936
PM7_Global_Hardness_ev	4.968
PM7_Global_Softness_ev	0.20128824476650564
PM7_Chemical_Potential_ev	-4.116
PM7_Electronigativity_ev	4.116
PM7_Back_Donation_Energy_ev	-1.242
PM7_Electrophilicity_ev	1.7050579710144929
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},9~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(CC4C1)O)C)C)C(C)CCC(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI	1/C24H38O3/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/h6,15-17,19-21,25H,4-5,7-14H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H38O3/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/h6,15-17,19-21,25H,4-5,7-14H2,1-3H3,(H,26,27)/t15-,16-,17-,19-,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,4,1,7,5,22,8,6,10,9,11,24,14,16,2,15,12,13,3,17,18,27,25,26/E:(26,27)/F:21,19,20,23,4,1,7,5,22,8,6,10,9,11,24,14,16,2,15,12,13,3,17,18,27,26,25/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;;s6;s8;;s2s5;s2s6;s4s11;s7;s8s11;s10s13s14;s9s12s15;s17;s18;;s3;s22;s15s21s23;d3;s3;s16;s1;s4;s4;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;s26;s27;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.1574,6.6598,0;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;4.3477,1.5084,0;2.6012,1.5123,0;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;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;3.9075,-.2483,0;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;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;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	ChEBI188170
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188170.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188170.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188170.sdf