CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184261 (98993)

Formula C₂₄H₃₈O₅

MW 406.56

InChIKey NKRVAQNWPRPQDK-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

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 1.89

logP 3.3688

PSA 97.99

MR 113.289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.2925

PM7_Total_Energy_ev -4939.14741

PM7_Electronic_Energy_ev -47085.80513

PM7_Dipole_Debye 3.24169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev 0.711

PM7_COSMO_Area_square_ang 403.02

PM7_COSMO_Volue_cubic_ang 519.34

PM7_Electron_Affinity_ev -0.711

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 10.478

PM7_Global_Hardness_ev 5.239

PM7_Global_Softness_ev 0.19087612139721322

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.30975

PM7_Electrophilicity_ev 1.9567459438824204

OPENEYE_Name (4~{R})-4-[(3~{S},7~{S},8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CCC(=O)O)C)O)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2C[C@H](O)[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C1)C

InChI 1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h11,13,15-20,22,25-27H,4-10,12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h11,13,15-20,22,25-27H,4-10,12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,6,5,22,7,8,4,1,9,24,2,15,14,11,12,10,16,3,13,17,18,28,27,29,25,26/E:(28,29)/F:21,19,20,23,6,5,22,7,8,4,1,9,24,2,15,14,11,12,10,16,3,13,17,18,28,27,29,26,25/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s5;;s7;;s1;s5;s9;s10s11s12;s6;s4s7;s9;s2s8s12;s11s14s16;s17;s18;;s3;s22;s14s21s23;d3;s3;s10;s15;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;/rC:2.6037,-.4989,0;1.7371,0,0;2.1574,6.6598,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;3.4748,.0023,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;3.8155,-.9379,0;-.5953,-1.6456,0;2.3515,4.366,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;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;4.3078,-1.0253,0;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI184261

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184261.sdf

Formula	C₂₄H₃₈O₅
MW	406.56
InChIKey	NKRVAQNWPRPQDK-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
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	1.89
logP	3.3688
PSA	97.99
MR	113.289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.2925
PM7_Total_Energy_ev	-4939.14741
PM7_Electronic_Energy_ev	-47085.80513
PM7_Dipole_Debye	3.24169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	0.711
PM7_COSMO_Area_square_ang	403.02
PM7_COSMO_Volue_cubic_ang	519.34
PM7_Electron_Affinity_ev	-0.711
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	10.478
PM7_Global_Hardness_ev	5.239
PM7_Global_Softness_ev	0.19087612139721322
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.30975
PM7_Electrophilicity_ev	1.9567459438824204
OPENEYE_Name	(4~{R})-4-[(3~{S},7~{S},8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CCC(=O)O)C)O)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2C[C@H](O)[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C1)C
InChI	1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h11,13,15-20,22,25-27H,4-10,12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h11,13,15-20,22,25-27H,4-10,12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,6,5,22,7,8,4,1,9,24,2,15,14,11,12,10,16,3,13,17,18,28,27,29,25,26/E:(28,29)/F:21,19,20,23,6,5,22,7,8,4,1,9,24,2,15,14,11,12,10,16,3,13,17,18,28,27,29,26,25/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s5;;s7;;s1;s5;s9;s10s11s12;s6;s4s7;s9;s2s8s12;s11s14s16;s17;s18;;s3;s22;s14s21s23;d3;s3;s10;s15;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;/rC:2.6037,-.4989,0;1.7371,0,0;2.1574,6.6598,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;3.4748,.0023,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;3.8155,-.9379,0;-.5953,-1.6456,0;2.3515,4.366,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;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;4.3078,-1.0253,0;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI184261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184261.sdf