CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185150 (99809)

Formula C₂₃H₃₈O₅

MW 394.55

InChIKey MKGBMQFRNGPURO-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.0586

PSA 97.99

MR 108.956

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.35358

PM7_Total_Energy_ev -4816.70601

PM7_Electronic_Energy_ev -46100.40743

PM7_Dipole_Debye 3.28378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev 0.893

PM7_COSMO_Area_square_ang 386.6

PM7_COSMO_Volue_cubic_ang 504.12

PM7_Electron_Affinity_ev -0.893

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 10.948

PM7_Global_Hardness_ev 5.474

PM7_Global_Softness_ev 0.18268176835951772

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -1.3685

PM7_Electrophilicity_ev 1.9168396967482646

OPENEYE_Name (3~{R})-3-[(3~{R},5~{R},6~{S},7~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,6,7-trihydroxy-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]butanoic acid

SMILES C(=O)(CC(C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C)C)O

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

InChI 1/C23H38O5/c1-12(10-18(25)26)14-4-5-15-19-16(7-9-22(14,15)2)23(3)8-6-13(24)11-17(23)20(27)21(19)28/h12-17,19-21,24,27-28H,4-11H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H38O5/c1-12(10-18(25)26)14-4-5-15-19-16(7-9-22(14,15)2)23(3)8-6-13(24)11-17(23)20(27)21(19)28/h12-17,19-21,24,27-28H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14-,15+,16+,17+,19+,20+,21+,22-,23-/m1/s1

AuxInfo 1/1/N:21,20,19,4,2,5,3,7,6,22,8,23,14,13,9,10,11,1,12,15,16,18,17,26,24,25,27,28/E:(25,26)/F:21,20,19,4,2,5,3,7,6,22,8,23,14,13,9,10,11,1,12,15,16,18,17,26,25,24,27,28/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;s2;s3;s8;s9s10;s4;s5s8;s11;s12s15;s7s10s11;s6s9s13;s17;s18;;s1;s13s21s22;d1;s1;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s26;s27;s28;/rC:2.8019,5.8952,0;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;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;3.4464,5.1306,0;4.0908,4.366,0;3.1418,6.8357,0;1.8175,5.7194,0;-.5953,-1.6456,0;3.7278,-1.8401,0;5.1986,.3041,0;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;3.6452,-.4678,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.4952,6.1017,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;5.5195,-.0793,0;

Duplicates ChEBI185150;ChEBI185583;ChEBI185585;ChEBI186962

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185150.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185150.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185150.sdf

Formula	C₂₃H₃₈O₅
MW	394.55
InChIKey	MKGBMQFRNGPURO-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.0586
PSA	97.99
MR	108.956
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.35358
PM7_Total_Energy_ev	-4816.70601
PM7_Electronic_Energy_ev	-46100.40743
PM7_Dipole_Debye	3.28378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	0.893
PM7_COSMO_Area_square_ang	386.6
PM7_COSMO_Volue_cubic_ang	504.12
PM7_Electron_Affinity_ev	-0.893
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	10.948
PM7_Global_Hardness_ev	5.474
PM7_Global_Softness_ev	0.18268176835951772
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-1.3685
PM7_Electrophilicity_ev	1.9168396967482646
OPENEYE_Name	(3~{R})-3-[(3~{R},5~{R},6~{S},7~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,6,7-trihydroxy-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]butanoic acid
SMILES	C(=O)(CC(C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)[C@H](O)[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC(=O)O)C)C)O)C
InChI	1/C23H38O5/c1-12(10-18(25)26)14-4-5-15-19-16(7-9-22(14,15)2)23(3)8-6-13(24)11-17(23)20(27)21(19)28/h12-17,19-21,24,27-28H,4-11H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H38O5/c1-12(10-18(25)26)14-4-5-15-19-16(7-9-22(14,15)2)23(3)8-6-13(24)11-17(23)20(27)21(19)28/h12-17,19-21,24,27-28H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14-,15+,16+,17+,19+,20+,21+,22-,23-/m1/s1
AuxInfo	1/1/N:21,20,19,4,2,5,3,7,6,22,8,23,14,13,9,10,11,1,12,15,16,18,17,26,24,25,27,28/E:(25,26)/F:21,20,19,4,2,5,3,7,6,22,8,23,14,13,9,10,11,1,12,15,16,18,17,26,25,24,27,28/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;s2;s3;s8;s9s10;s4;s5s8;s11;s12s15;s7s10s11;s6s9s13;s17;s18;;s1;s13s21s22;d1;s1;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s26;s27;s28;/rC:2.8019,5.8952,0;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;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;3.4464,5.1306,0;4.0908,4.366,0;3.1418,6.8357,0;1.8175,5.7194,0;-.5953,-1.6456,0;3.7278,-1.8401,0;5.1986,.3041,0;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;3.6452,-.4678,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.4952,6.1017,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;5.5195,-.0793,0;
Duplicates	ChEBI185150;ChEBI185583;ChEBI185585;ChEBI186962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185150.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185150.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185150.sdf