CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193247 (106613)

Formula C₂₄H₃₈O₃

MW 374.56

InChIKey RDDXJZKKQGXAHS-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 5

Unbranched_Chain 2

Chiral_Centers 9

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 1

XLogP3 0

XLogP 5.42

logP 5.2831

PSA 57.53

MR 110.966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.5736

PM7_Total_Energy_ev -4348.67706

PM7_Electronic_Energy_ev -41235.19569

PM7_Dipole_Debye 1.87253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.138

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 390.42

PM7_COSMO_Volue_cubic_ang 498.38

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 10.138

PM7_Energy_Gap_ev 9.901

PM7_Global_Hardness_ev 4.9505

PM7_Global_Softness_ev 0.201999798000202

PM7_Chemical_Potential_ev -5.1875

PM7_Electronigativity_ev 5.1875

PM7_Back_Donation_Energy_ev -1.237625

PM7_Electrophilicity_ev 2.717923063326937

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

SMILES C(=CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C)C(=O)O

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)CC[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/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/h4,9,15-21,25H,5-8,10-14H2,1-3H3,(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/h4,9,15-21,25H,5-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,16-,17-,18-,19+,20-,21-,23-,24+/m0/s1

AuxInfo 1/1/N:23,21,22,2,4,5,8,6,1,9,7,11,10,12,24,13,18,14,17,15,16,3,19,20,27,25,26/E:(26,27)/F:23,21,22,2,4,5,8,6,1,9,7,11,10,12,24,13,18,14,17,15,16,3,19,20,27,26,25/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;;;s6;;s7;s9;;s4s12;s5;s6s14;s7s14;s8;s9s12;s11s13s16;s10s15s17;s19;s20;;s2s17s23;d3;s3;s18;s1;s2;s4;s4;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;s26;s27;/rC:4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;2.6037,-.4989,0;3.4748,.0023,0;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;1.7371,0,0;3.4759,1.0071,0;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;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;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;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 ChEBI193247

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193247.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193247.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193247.sdf

Formula	C₂₄H₃₈O₃
MW	374.56
InChIKey	RDDXJZKKQGXAHS-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	5
Unbranched_Chain	2
Chiral_Centers	9
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	1
XLogP3	0
XLogP	5.42
logP	5.2831
PSA	57.53
MR	110.966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.5736
PM7_Total_Energy_ev	-4348.67706
PM7_Electronic_Energy_ev	-41235.19569
PM7_Dipole_Debye	1.87253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.138
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	390.42
PM7_COSMO_Volue_cubic_ang	498.38
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	10.138
PM7_Energy_Gap_ev	9.901
PM7_Global_Hardness_ev	4.9505
PM7_Global_Softness_ev	0.201999798000202
PM7_Chemical_Potential_ev	-5.1875
PM7_Electronigativity_ev	5.1875
PM7_Back_Donation_Energy_ev	-1.237625
PM7_Electrophilicity_ev	2.717923063326937
OPENEYE_Name	(~{E},4~{S})-4-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
SMILES	C(=CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C)C(=O)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)CC[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/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/h4,9,15-21,25H,5-8,10-14H2,1-3H3,(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/h4,9,15-21,25H,5-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,16-,17-,18-,19+,20-,21-,23-,24+/m0/s1
AuxInfo	1/1/N:23,21,22,2,4,5,8,6,1,9,7,11,10,12,24,13,18,14,17,15,16,3,19,20,27,25,26/E:(26,27)/F:23,21,22,2,4,5,8,6,1,9,7,11,10,12,24,13,18,14,17,15,16,3,19,20,27,26,25/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;;;s6;;s7;s9;;s4s12;s5;s6s14;s7s14;s8;s9s12;s11s13s16;s10s15s17;s19;s20;;s2s17s23;d3;s3;s18;s1;s2;s4;s4;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;s26;s27;/rC:4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;2.6037,-.4989,0;3.4748,.0023,0;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;1.7371,0,0;3.4759,1.0071,0;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;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;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;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	ChEBI193247
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193247.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193247.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193247.sdf