CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183011 (97897)

Formula C₂₄H₃₆O₃

MW 372.55

InChIKey DENXOSXUENHZPF-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 6

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 3.38

logP 5.4914

PSA 57.53

MR 110.492

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.39882

PM7_Total_Energy_ev -4321.42339

PM7_Electronic_Energy_ev -39833.21062

PM7_Dipole_Debye 3.56349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev 0.513

PM7_COSMO_Area_square_ang 391.46

PM7_COSMO_Volue_cubic_ang 491.24

PM7_Electron_Affinity_ev -0.513

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 8.968

PM7_Global_Hardness_ev 4.484

PM7_Global_Softness_ev 0.22301516503122212

PM7_Chemical_Potential_ev -3.971

PM7_Electronigativity_ev 3.971

PM7_Back_Donation_Energy_ev -1.121

PM7_Electrophilicity_ev 1.7583453389830508

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

SMILES C1=C2C3=C(CCC2(C(C1)C(C)CCC(=O)O)C)C4(CCC(CC4CC3)O)C

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C2CC[C@]2(C1=CC[C@@H]2[C@@H](CCC(=O)O)C)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/h8,15-17,19,25H,4-7,9-14H2,1-3H3,(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/h8,15-17,19,25H,4-7,9-14H2,1-3H3,(H,26,27)/t15-,16-,17-,19-,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,23,9,7,6,1,22,11,8,12,10,13,24,14,16,3,15,2,4,5,18,17,27,25,26/E:(26,27)/F:21,20,19,23,9,7,6,1,22,11,8,12,10,13,24,14,16,3,15,2,4,5,18,17,27,26,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s1;s3;s4;s7;s8;;s11;;s9s13;s6;s11s13;s2s10s15;s4s12s14;s17;s18;;s5;s22;s15s21s23;d5;s5;s16;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;3.4759,1.0071,0;2.6012,1.5123,0;2.1574,6.6598,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0909,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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 ChEBI183011

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183011.sdf

Formula	C₂₄H₃₆O₃
MW	372.55
InChIKey	DENXOSXUENHZPF-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	6
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	3.38
logP	5.4914
PSA	57.53
MR	110.492
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.39882
PM7_Total_Energy_ev	-4321.42339
PM7_Electronic_Energy_ev	-39833.21062
PM7_Dipole_Debye	3.56349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	0.513
PM7_COSMO_Area_square_ang	391.46
PM7_COSMO_Volue_cubic_ang	491.24
PM7_Electron_Affinity_ev	-0.513
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	8.968
PM7_Global_Hardness_ev	4.484
PM7_Global_Softness_ev	0.22301516503122212
PM7_Chemical_Potential_ev	-3.971
PM7_Electronigativity_ev	3.971
PM7_Back_Donation_Energy_ev	-1.121
PM7_Electrophilicity_ev	1.7583453389830508
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},10~{S},13~{R},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2C3=C(CCC2(C(C1)C(C)CCC(=O)O)C)C4(CCC(CC4CC3)O)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C2CC[C@]2(C1=CC[C@@H]2[C@@H](CCC(=O)O)C)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/h8,15-17,19,25H,4-7,9-14H2,1-3H3,(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/h8,15-17,19,25H,4-7,9-14H2,1-3H3,(H,26,27)/t15-,16-,17-,19-,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,23,9,7,6,1,22,11,8,12,10,13,24,14,16,3,15,2,4,5,18,17,27,25,26/E:(26,27)/F:21,20,19,23,9,7,6,1,22,11,8,12,10,13,24,14,16,3,15,2,4,5,18,17,27,26,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s1;s3;s4;s7;s8;;s11;;s9s13;s6;s11s13;s2s10s15;s4s12s14;s17;s18;;s5;s22;s15s21s23;d5;s5;s16;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;3.4759,1.0071,0;2.6012,1.5123,0;2.1574,6.6598,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0909,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;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	ChEBI183011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183011.sdf