CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178709 (94812)

Formula C₂₄H₃₆O₄

MW 388.55

InChIKey MQYPMJSEDOYFPM-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 4.4622

PSA 77.76

MR 111.653

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.09407

PM7_Total_Energy_ev -4616.77518

PM7_Electronic_Energy_ev -43109.61343

PM7_Dipole_Debye 4.94092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 388.52

PM7_COSMO_Volue_cubic_ang 499.59

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.949

PM7_Global_Hardness_ev 4.4745

PM7_Global_Softness_ev 0.22348865795060902

PM7_Chemical_Potential_ev -4.1825

PM7_Electronigativity_ev 4.1825

PM7_Back_Donation_Energy_ev -1.118625

PM7_Electrophilicity_ev 1.9547777684657504

OPENEYE_Name (4~{R})-4-[(3~{R},5~{R},10~{S},12~{S},13~{R},17~{R})-3,12-dihydroxy-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(CC(C2(C(C1)C(C)CCC(=O)O)C)O)C4(CCC(CC4CC3)O)C

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C2C[C@H](O)[C@]2(C1=CC[C@@H]2[C@@H](CCC(=O)O)C)C)C

InChI 1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h8,14-16,18,21,25-26H,4-7,9-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h8,14-16,18,21,25-26H,4-7,9-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,23,9,7,6,1,22,10,11,12,8,24,13,16,3,14,2,4,15,5,18,17,28,27,25,26/E:(27,28)/F:21,20,19,23,9,7,6,1,22,10,11,12,8,24,13,16,3,14,2,4,15,5,18,17,28,27,26,25/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s1;s3;s4;s7;;s10;;s9s12;s6;s8;s10s12;s2s14s15;s4s11s13;s17;s18;;s5;s22;s14s21s23;d5;s5;s15;s16;s1;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;s28;/rC:6.0915,1.5061,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;6.3847,6.2994,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;5.2187,3.0279,0;3.4743,3.0237,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0909,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;2.3515,4.366,0;-.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;-.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;3.796,3.4064,0;-.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;3.0641,4.8083,0;3.8287,5.4528,0;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;1.859,4.28,0;-1.0876,-1.7334,0;

Duplicates ChEBI178709

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178709.sdf

Formula	C₂₄H₃₆O₄
MW	388.55
InChIKey	MQYPMJSEDOYFPM-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	4.4622
PSA	77.76
MR	111.653
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.09407
PM7_Total_Energy_ev	-4616.77518
PM7_Electronic_Energy_ev	-43109.61343
PM7_Dipole_Debye	4.94092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	388.52
PM7_COSMO_Volue_cubic_ang	499.59
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.949
PM7_Global_Hardness_ev	4.4745
PM7_Global_Softness_ev	0.22348865795060902
PM7_Chemical_Potential_ev	-4.1825
PM7_Electronigativity_ev	4.1825
PM7_Back_Donation_Energy_ev	-1.118625
PM7_Electrophilicity_ev	1.9547777684657504
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},10~{S},12~{S},13~{R},17~{R})-3,12-dihydroxy-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(CC(C2(C(C1)C(C)CCC(=O)O)C)O)C4(CCC(CC4CC3)O)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C2C[C@H](O)[C@]2(C1=CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI	1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h8,14-16,18,21,25-26H,4-7,9-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h8,14-16,18,21,25-26H,4-7,9-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,23,9,7,6,1,22,10,11,12,8,24,13,16,3,14,2,4,15,5,18,17,28,27,25,26/E:(27,28)/F:21,20,19,23,9,7,6,1,22,10,11,12,8,24,13,16,3,14,2,4,15,5,18,17,28,27,26,25/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s1;s3;s4;s7;;s10;;s9s12;s6;s8;s10s12;s2s14s15;s4s11s13;s17;s18;;s5;s22;s14s21s23;d5;s5;s15;s16;s1;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;s28;/rC:6.0915,1.5061,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;6.3847,6.2994,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;5.2187,3.0279,0;3.4743,3.0237,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0909,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;2.3515,4.366,0;-.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;-.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;3.796,3.4064,0;-.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;3.0641,4.8083,0;3.8287,5.4528,0;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;1.859,4.28,0;-1.0876,-1.7334,0;
Duplicates	ChEBI178709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178709.sdf