CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193193 (106571)

Formula C₂₄H₃₈O₃

MW 374.56

InChIKey UQPIULZJRWFWKS-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 4.36

logP 5.4272

PSA 57.53

MR 110.966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.72857

PM7_Total_Energy_ev -4348.82566

PM7_Electronic_Energy_ev -40786.38533

PM7_Dipole_Debye 3.50778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev 0.841

PM7_COSMO_Area_square_ang 393.84

PM7_COSMO_Volue_cubic_ang 496.36

PM7_Electron_Affinity_ev -0.841

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 10.03

PM7_Global_Hardness_ev 5.015

PM7_Global_Softness_ev 0.19940179461615154

PM7_Chemical_Potential_ev -4.174

PM7_Electronigativity_ev 4.174

PM7_Back_Donation_Energy_ev -1.25375

PM7_Electrophilicity_ev 1.7370165503489532

OPENEYE_Name (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=C2C3CCC4CC(CCC4(C3CCC2(C(C1)C(C)CCC(=O)O)C)C)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[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/h8,15-19,21,25H,4-7,9-14H2,1-3H3,(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/h8,15-19,21,25H,4-7,9-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,23,6,5,4,1,22,8,7,10,9,11,24,13,16,12,15,2,14,3,18,17,27,25,26/E:(26,27)/F:21,20,19,23,6,5,4,1,22,8,7,10,9,11,24,13,16,12,15,2,14,3,18,17,27,26,25/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s7;s8;;s2s5;s6s11;s7s12;s4;s8s11;s2s9s15;s10s13s14;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:6.0915,1.5061,0;4.3477,1.5084,0;6.3847,6.2994,0;6.0928,2.5162,0;3.4748,.0023,0;2.6037,-.4989,0;2.5967,2.5196,0;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;2.6012,1.5123,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;6.4446,1.1521,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.5912,7.6061,0;-1.0876,-1.7334,0;

Duplicates ChEBI193193

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193193.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193193.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193193.sdf

Formula	C₂₄H₃₈O₃
MW	374.56
InChIKey	UQPIULZJRWFWKS-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	4.36
logP	5.4272
PSA	57.53
MR	110.966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.72857
PM7_Total_Energy_ev	-4348.82566
PM7_Electronic_Energy_ev	-40786.38533
PM7_Dipole_Debye	3.50778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	0.841
PM7_COSMO_Area_square_ang	393.84
PM7_COSMO_Volue_cubic_ang	496.36
PM7_Electron_Affinity_ev	-0.841
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	10.03
PM7_Global_Hardness_ev	5.015
PM7_Global_Softness_ev	0.19940179461615154
PM7_Chemical_Potential_ev	-4.174
PM7_Electronigativity_ev	4.174
PM7_Back_Donation_Energy_ev	-1.25375
PM7_Electrophilicity_ev	1.7370165503489532
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2C3CCC4CC(CCC4(C3CCC2(C(C1)C(C)CCC(=O)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[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/h8,15-19,21,25H,4-7,9-14H2,1-3H3,(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/h8,15-19,21,25H,4-7,9-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,23,6,5,4,1,22,8,7,10,9,11,24,13,16,12,15,2,14,3,18,17,27,25,26/E:(26,27)/F:21,20,19,23,6,5,4,1,22,8,7,10,9,11,24,13,16,12,15,2,14,3,18,17,27,26,25/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s7;s8;;s2s5;s6s11;s7s12;s4;s8s11;s2s9s15;s10s13s14;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:6.0915,1.5061,0;4.3477,1.5084,0;6.3847,6.2994,0;6.0928,2.5162,0;3.4748,.0023,0;2.6037,-.4989,0;2.5967,2.5196,0;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;2.6012,1.5123,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;6.4446,1.1521,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.5912,7.6061,0;-1.0876,-1.7334,0;
Duplicates	ChEBI193193
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193193.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193193.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193193.sdf