CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187810 (102210)

Formula C₂₇H₄₆O₅

MW 450.66

InChIKey JJLSUOWVAMDAIX-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 12

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 4.19

logP 4.4749

PSA 97.99

MR 128.184

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.19307

PM7_Total_Energy_ev -5416.56595

PM7_Electronic_Energy_ev -54450.6658

PM7_Dipole_Debye 3.71342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.032

PM7_LUMO_Energy_ev 0.862

PM7_COSMO_Area_square_ang 461.48

PM7_COSMO_Volue_cubic_ang 592.21

PM7_Electron_Affinity_ev -0.862

PM7_Ionization_Energy_ev 10.032

PM7_Energy_Gap_ev 10.894

PM7_Global_Hardness_ev 5.447

PM7_Global_Softness_ev 0.18358729575913346

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.36175

PM7_Electrophilicity_ev 1.9297067192950248

OPENEYE_Name (2~{R},6~{R})-2-methyl-6-[(1~{R},3~{S},5~{S},7~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-1,3,7-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]heptanoic acid

SMILES C(=O)(C(C)CCCC(C1CCC2C1(CCC3C2C(CC4C3(C(CC(C4)O)O)C)O)C)C)O

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

InChI 1/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(10-11-26(19,20)3)27(4)17(13-22(24)29)12-18(28)14-23(27)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(10-11-26(19,20)3)27(4)17(13-22(24)29)12-18(28)14-23(27)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18+,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1

AuxInfo 1/1/N:22,21,19,20,23,25,24,4,2,3,5,6,7,8,27,26,11,14,13,9,10,15,16,12,1,17,18,30,31,32,28,29/E:(31,32)/F:22,21,19,20,23,25,24,4,2,3,5,6,7,8,27,26,11,14,13,9,10,15,16,12,1,17,18,30,31,32,29,28/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s2;s3;s6s7;s9s10;s4;s6s8;s7s12;s8;s5s9s13;s10s11s16;s17;s18;;;;s23;s23;s1s21s24;s13s22s25;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;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;s32;/rC:2.2775,8.0689,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,-.4977,0;2.6037,-.4989,0;0,1.0056,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;.8679,1.5135,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;.8684,8.1891,0;4.8555,5.0105,0;2.8019,5.8952,0;2.1574,6.6598,0;3.4464,5.1306,0;1.5129,7.4244,0;4.0908,4.366,0;2.1017,9.0533,0;3.218,7.729,0;-.5953,-1.6456,0;4.0711,-1.643,0;-.2596,2.8519,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;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;3.9673,.0885,0;1.19,1.8959,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;2.5397,6.9821,0;1.7751,6.3376,0;3.0641,4.8083,0;3.8287,5.4528,0;1.1306,7.1022,0;3.7085,4.0437,0;3.6003,8.0512,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;-.0895,3.3221,0;

Duplicates ChEBI187810

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187810.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187810.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187810.sdf

Formula	C₂₇H₄₆O₅
MW	450.66
InChIKey	JJLSUOWVAMDAIX-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	12
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	4.19
logP	4.4749
PSA	97.99
MR	128.184
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.19307
PM7_Total_Energy_ev	-5416.56595
PM7_Electronic_Energy_ev	-54450.6658
PM7_Dipole_Debye	3.71342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.032
PM7_LUMO_Energy_ev	0.862
PM7_COSMO_Area_square_ang	461.48
PM7_COSMO_Volue_cubic_ang	592.21
PM7_Electron_Affinity_ev	-0.862
PM7_Ionization_Energy_ev	10.032
PM7_Energy_Gap_ev	10.894
PM7_Global_Hardness_ev	5.447
PM7_Global_Softness_ev	0.18358729575913346
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.36175
PM7_Electrophilicity_ev	1.9297067192950248
OPENEYE_Name	(2~{R},6~{R})-2-methyl-6-[(1~{R},3~{S},5~{S},7~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-1,3,7-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]heptanoic acid
SMILES	C(=O)(C(C)CCCC(C1CCC2C1(CCC3C2C(CC4C3(C(CC(C4)O)O)C)O)C)C)O
Canonical_SMILES	O[C@@H]1C[C@@H](O)[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC[C@H](C(=O)O)C)C)C)O)C
InChI	1/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(10-11-26(19,20)3)27(4)17(13-22(24)29)12-18(28)14-23(27)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(10-11-26(19,20)3)27(4)17(13-22(24)29)12-18(28)14-23(27)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18+,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1
AuxInfo	1/1/N:22,21,19,20,23,25,24,4,2,3,5,6,7,8,27,26,11,14,13,9,10,15,16,12,1,17,18,30,31,32,28,29/E:(31,32)/F:22,21,19,20,23,25,24,4,2,3,5,6,7,8,27,26,11,14,13,9,10,15,16,12,1,17,18,30,31,32,29,28/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s2;s3;s6s7;s9s10;s4;s6s8;s7s12;s8;s5s9s13;s10s11s16;s17;s18;;;;s23;s23;s1s21s24;s13s22s25;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;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;s32;/rC:2.2775,8.0689,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,-.4977,0;2.6037,-.4989,0;0,1.0056,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;.8679,1.5135,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;.8684,8.1891,0;4.8555,5.0105,0;2.8019,5.8952,0;2.1574,6.6598,0;3.4464,5.1306,0;1.5129,7.4244,0;4.0908,4.366,0;2.1017,9.0533,0;3.218,7.729,0;-.5953,-1.6456,0;4.0711,-1.643,0;-.2596,2.8519,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;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;3.9673,.0885,0;1.19,1.8959,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;2.5397,6.9821,0;1.7751,6.3376,0;3.0641,4.8083,0;3.8287,5.4528,0;1.1306,7.1022,0;3.7085,4.0437,0;3.6003,8.0512,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;-.0895,3.3221,0;
Duplicates	ChEBI187810
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187810.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187810.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187810.sdf