CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181782_s0 (97198)

Formula C₂₇H₄₆O₆

MW 466.66

InChIKey WJAIFDIPOPXOPB-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.4473

PSA 118.22

MR 129.346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.67638

PM7_Total_Energy_ev -5711.2928

PM7_Electronic_Energy_ev -57674.65063

PM7_Dipole_Debye 5.01188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.127

PM7_LUMO_Energy_ev 0.901

PM7_COSMO_Area_square_ang 472.07

PM7_COSMO_Volue_cubic_ang 603.91

PM7_Electron_Affinity_ev -0.901

PM7_Ionization_Energy_ev 10.127

PM7_Energy_Gap_ev 11.028

PM7_Global_Hardness_ev 5.514

PM7_Global_Softness_ev 0.18135654697134568

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.3785

PM7_Electrophilicity_ev 1.9296127130939427

OPENEYE_Name (2~{S},6~{R})-2-(hydroxymethyl)-6-[(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]heptanoic acid

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

Canonical_SMILES OC[C@@H](C(=O)O)CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C

InChI 1/C27H46O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h15-24,28-31H,4-14H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C27H46O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h15-24,28-31H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17-,18-,19-,20-,21-,22-,23+,24-,26+,27+/m1/s1

AuxInfo 1/1/N:21,19,20,22,24,23,3,2,4,5,6,7,8,25,27,26,10,14,13,9,11,15,16,12,1,17,18,33,30,31,32,28,29/E:(32,33)/F:21,19,20,22,24,23,3,2,4,5,6,7,8,25,27,26,10,14,13,9,11,15,16,12,1,17,18,33,30,31,32,29,28/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;s22;s22;;s1s23s25;s13s21s24;d1;s1;s14;s15;s16;s25;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;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;s32;s33;/rC:2.2775,8.0689,0;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;2.8019,5.8952,0;2.1574,6.6598,0;3.4464,5.1306,0;.8684,8.1891,0;1.5129,7.4244,0;4.0908,4.366,0;3.218,7.729,0;2.1017,9.0533,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;.2239,8.9537,0;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;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;.4861,7.8668,0;1.2507,8.5113,0;1.1306,7.1022,0;3.7085,4.0437,0;2.484,9.3756,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;-.2683,8.8658,0;

Duplicates ChEBI181782_s0;ChEBI185619_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181782_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181782_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181782_s0.sdf

Formula	C₂₇H₄₆O₆
MW	466.66
InChIKey	WJAIFDIPOPXOPB-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.4473
PSA	118.22
MR	129.346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.67638
PM7_Total_Energy_ev	-5711.2928
PM7_Electronic_Energy_ev	-57674.65063
PM7_Dipole_Debye	5.01188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.127
PM7_LUMO_Energy_ev	0.901
PM7_COSMO_Area_square_ang	472.07
PM7_COSMO_Volue_cubic_ang	603.91
PM7_Electron_Affinity_ev	-0.901
PM7_Ionization_Energy_ev	10.127
PM7_Energy_Gap_ev	11.028
PM7_Global_Hardness_ev	5.514
PM7_Global_Softness_ev	0.18135654697134568
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.3785
PM7_Electrophilicity_ev	1.9296127130939427
OPENEYE_Name	(2~{S},6~{R})-2-(hydroxymethyl)-6-[(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]heptanoic acid
SMILES	C(=O)(C(CCCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)CO)O
Canonical_SMILES	OC[C@@H](C(=O)O)CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C
InChI	1/C27H46O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h15-24,28-31H,4-14H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C27H46O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h15-24,28-31H,4-14H2,1-3H3,(H,32,33)/t15-,16+,17-,18-,19-,20-,21-,22-,23+,24-,26+,27+/m1/s1
AuxInfo	1/1/N:21,19,20,22,24,23,3,2,4,5,6,7,8,25,27,26,10,14,13,9,11,15,16,12,1,17,18,33,30,31,32,28,29/E:(32,33)/F:21,19,20,22,24,23,3,2,4,5,6,7,8,25,27,26,10,14,13,9,11,15,16,12,1,17,18,33,30,31,32,29,28/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;s22;s22;;s1s23s25;s13s21s24;d1;s1;s14;s15;s16;s25;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;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;s32;s33;/rC:2.2775,8.0689,0;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;2.8019,5.8952,0;2.1574,6.6598,0;3.4464,5.1306,0;.8684,8.1891,0;1.5129,7.4244,0;4.0908,4.366,0;3.218,7.729,0;2.1017,9.0533,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;.2239,8.9537,0;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;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;.4861,7.8668,0;1.2507,8.5113,0;1.1306,7.1022,0;3.7085,4.0437,0;2.484,9.3756,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;-.2683,8.8658,0;
Duplicates	ChEBI181782_s0;ChEBI185619_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181782_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181782_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181782_s0.sdf