CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185992_s0 (100567)

Formula C₂₉H₄₈O₇

MW 508.69

InChIKey CQHKNYMWDYUNDN-BEFZCSJLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.21

logP 4.3198

PSA 135.29

MR 139.57

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.92449

PM7_Total_Energy_ev -6279.97444

PM7_Electronic_Energy_ev -63922.06423

PM7_Dipole_Debye 6.86552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.135

PM7_LUMO_Energy_ev 0.635

PM7_COSMO_Area_square_ang 513.72

PM7_COSMO_Volue_cubic_ang 653.46

PM7_Electron_Affinity_ev -0.635

PM7_Ionization_Energy_ev 10.135

PM7_Energy_Gap_ev 10.77

PM7_Global_Hardness_ev 5.385

PM7_Global_Softness_ev 0.18570102135561745

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.34625

PM7_Electrophilicity_ev 2.0949396471680592

OPENEYE_Name (2~{S})-2-[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},12~{S},13~{S},14~{R},17~{R})-3,7,12-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]pentyl]pentanedioic acid

SMILES C(=O)(CCC(C(=O)O)CCCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)O

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

InChI 1/C29H48O7/c1-16(5-4-6-17(27(35)36)7-10-25(33)34)20-8-9-21-26-22(15-24(32)29(20,21)3)28(2)12-11-19(30)13-18(28)14-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/f/h33,35H

InChI_3D 1S/C29H48O7/c1-16(5-4-6-17(27(35)36)7-10-25(33)34)20-8-9-21-26-22(15-24(32)29(20,21)3)28(2)12-11-19(30)13-18(28)14-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18-,19-,20-,21-,22-,23-,24+,26-,28+,29+/m1/s1

AuxInfo 1/1/N:22,20,21,25,27,26,24,4,3,23,5,6,7,8,9,29,28,11,15,14,10,12,16,17,1,13,2,18,19,34,35,36,30,32,31,33/E:(33,34)(35,36)/F:22,20,21,25,27,26,24,4,3,23,5,6,7,8,9,29,28,11,15,14,10,12,16,17,1,13,2,18,19,34,35,36,32,30,33,31/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s18;s19;;s1;s23;;s25;s25;s2s24s26;s14s22s27;d1;d2;s1;s2;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;s35;s36;/rC:-.4206,9.7183,0;.7483,6.78,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;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;.2239,8.9537,0;.8684,8.1891,0;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;-.0806,10.6587,0;-.1922,7.1199,0;-1.405,9.5424,0;.9241,5.7955,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;.6062,9.2759,0;-.1584,8.6314,0;1.2507,8.5113,0;.4861,7.8668,0;3.1842,6.2175,0;2.4196,5.573,0;1.7751,6.3376,0;2.5397,6.9821,0;3.8287,5.4528,0;3.0641,4.8083,0;1.8952,7.7467,0;3.7085,4.0437,0;-1.7272,9.9248,0;.5418,5.4733,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI185992_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185992_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185992_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185992_s0.sdf

Formula	C₂₉H₄₈O₇
MW	508.69
InChIKey	CQHKNYMWDYUNDN-BEFZCSJLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.21
logP	4.3198
PSA	135.29
MR	139.57
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.92449
PM7_Total_Energy_ev	-6279.97444
PM7_Electronic_Energy_ev	-63922.06423
PM7_Dipole_Debye	6.86552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.135
PM7_LUMO_Energy_ev	0.635
PM7_COSMO_Area_square_ang	513.72
PM7_COSMO_Volue_cubic_ang	653.46
PM7_Electron_Affinity_ev	-0.635
PM7_Ionization_Energy_ev	10.135
PM7_Energy_Gap_ev	10.77
PM7_Global_Hardness_ev	5.385
PM7_Global_Softness_ev	0.18570102135561745
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.34625
PM7_Electrophilicity_ev	2.0949396471680592
OPENEYE_Name	(2~{S})-2-[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},12~{S},13~{S},14~{R},17~{R})-3,7,12-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]pentyl]pentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)CCCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@H]1[C@H]2C[C@H](O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC[C@H](C(=O)O)CCC(=O)O)C)C)O)C
InChI	1/C29H48O7/c1-16(5-4-6-17(27(35)36)7-10-25(33)34)20-8-9-21-26-22(15-24(32)29(20,21)3)28(2)12-11-19(30)13-18(28)14-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/f/h33,35H
InChI_3D	1S/C29H48O7/c1-16(5-4-6-17(27(35)36)7-10-25(33)34)20-8-9-21-26-22(15-24(32)29(20,21)3)28(2)12-11-19(30)13-18(28)14-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18-,19-,20-,21-,22-,23-,24+,26-,28+,29+/m1/s1
AuxInfo	1/1/N:22,20,21,25,27,26,24,4,3,23,5,6,7,8,9,29,28,11,15,14,10,12,16,17,1,13,2,18,19,34,35,36,30,32,31,33/E:(33,34)(35,36)/F:22,20,21,25,27,26,24,4,3,23,5,6,7,8,9,29,28,11,15,14,10,12,16,17,1,13,2,18,19,34,35,36,32,30,33,31/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s18;s19;;s1;s23;;s25;s25;s2s24s26;s14s22s27;d1;d2;s1;s2;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;s35;s36;/rC:-.4206,9.7183,0;.7483,6.78,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;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;.2239,8.9537,0;.8684,8.1891,0;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;-.0806,10.6587,0;-.1922,7.1199,0;-1.405,9.5424,0;.9241,5.7955,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.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;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;.6062,9.2759,0;-.1584,8.6314,0;1.2507,8.5113,0;.4861,7.8668,0;3.1842,6.2175,0;2.4196,5.573,0;1.7751,6.3376,0;2.5397,6.9821,0;3.8287,5.4528,0;3.0641,4.8083,0;1.8952,7.7467,0;3.7085,4.0437,0;-1.7272,9.9248,0;.5418,5.4733,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI185992_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185992_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185992_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185992_s0.sdf