CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18532 (7039)

Formula C₂₇H₄₄O₉

MW 512.64

InChIKey KLDBEDBIBHZKCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 9

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP -1.34

logP -0.2028

PSA 178.91

MR 132.061

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.71387

PM7_Total_Energy_ev -6569.52161

PM7_Electronic_Energy_ev -67845.10361

PM7_Dipole_Debye 8.2453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.842

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 476.18

PM7_COSMO_Volue_cubic_ang 630.17

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.842

PM7_Energy_Gap_ev 9.425

PM7_Global_Hardness_ev 4.7125

PM7_Global_Softness_ev 0.21220159151193635

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -1.178125

PM7_Electrophilicity_ev 2.7916997612732097

OPENEYE_Name (2~{S},3~{R},5~{R},9~{R},10~{R},11~{R},13~{R},14~{S},17~{S})-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1~{R},2~{R},5~{R})-1,2,5,6-tetrahydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one

SMILES C1=C2C(C(CC3(C2(CCC3C(C)(C(CCC(C)(CO)O)O)O)O)C)O)C4(CC(C(CC4C1=O)O)O)C

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

InChI 1/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3

InChI_3D 1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1

AuxInfo 1/0/N:21,18,19,20,4,22,23,5,6,1,8,7,24,10,2,3,12,14,13,11,25,9,27,16,17,26,15,33,28,29,31,30,34,36,35,32/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;;s2;s3s6;s4;s6;s7s9;s8s12;s2s5;s8s9s10;s7s11s15;s16;s17;;;;s22;;s22;s11s20s25;s21s23s24;d3;s12;s13;s14;s15;s24;s25;s26;s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;s34;s35;s36;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.0928,2.5162,0;6.0915,1.5061,0;.8679,-.4977,0;3.4743,3.0237,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;2.5967,2.5196,0;0,1.0056,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;5.6201,5.655,0;6.3847,6.2994,0;7.9139,7.5884,0;4.8555,5.0105,0;4.0908,4.366,0;7.1493,6.9439,0;2.6036,-1.4989,0;-.5953,-1.6456,0;1.9981,4.1641,0;-1.7228,.6983,0;4.605,.5421,0;8.6785,8.2329,0;5.4999,4.2459,0;3.3262,3.7215,0;6.5048,7.7085,0;3.9075,-.2483,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.1045,2.4317,0;-.1728,1.4748,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;8.1761,6.5016,0;7.4115,5.8571,0;8.116,5.797,0;5.9423,5.2726,0;5.2978,6.0373,0;6.0624,6.6817,0;6.7069,5.9171,0;7.5917,7.9707,0;8.2362,7.2061,0;4.5332,5.3928,0;-1.0876,-1.7334,0;1.5057,4.2509,0;-2.045,1.0807,0;5.0878,.4119,0;8.5906,8.7251,0;5.9922,4.3338,0;3.4141,3.2293,0;6.0126,7.6206,0;

Duplicates ChEBI18532;ChEBI46739

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18532.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18532.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18532.sdf

Formula	C₂₇H₄₄O₉
MW	512.64
InChIKey	KLDBEDBIBHZKCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	9
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	-1.34
logP	-0.2028
PSA	178.91
MR	132.061
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.71387
PM7_Total_Energy_ev	-6569.52161
PM7_Electronic_Energy_ev	-67845.10361
PM7_Dipole_Debye	8.2453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.842
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	476.18
PM7_COSMO_Volue_cubic_ang	630.17
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.842
PM7_Energy_Gap_ev	9.425
PM7_Global_Hardness_ev	4.7125
PM7_Global_Softness_ev	0.21220159151193635
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-1.178125
PM7_Electrophilicity_ev	2.7916997612732097
OPENEYE_Name	(2~{S},3~{R},5~{R},9~{R},10~{R},11~{R},13~{R},14~{S},17~{S})-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(1~{R},2~{R},5~{R})-1,2,5,6-tetrahydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one
SMILES	C1=C2C(C(CC3(C2(CCC3C(C)(C(CCC(C)(CO)O)O)O)O)C)O)C4(CC(C(CC4C1=O)O)O)C
Canonical_SMILES	OC[C@@](CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)(O)C
InChI	1/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3
InChI_3D	1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1
AuxInfo	1/0/N:21,18,19,20,4,22,23,5,6,1,8,7,24,10,2,3,12,14,13,11,25,9,27,16,17,26,15,33,28,29,31,30,34,36,35,32/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;;;s2;s3s6;s4;s6;s7s9;s8s12;s2s5;s8s9s10;s7s11s15;s16;s17;;;;s22;;s22;s11s20s25;s21s23s24;d3;s12;s13;s14;s15;s24;s25;s26;s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;s31;s32;s33;s34;s35;s36;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.0928,2.5162,0;6.0915,1.5061,0;.8679,-.4977,0;3.4743,3.0237,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;2.5967,2.5196,0;0,1.0056,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;5.6201,5.655,0;6.3847,6.2994,0;7.9139,7.5884,0;4.8555,5.0105,0;4.0908,4.366,0;7.1493,6.9439,0;2.6036,-1.4989,0;-.5953,-1.6456,0;1.9981,4.1641,0;-1.7228,.6983,0;4.605,.5421,0;8.6785,8.2329,0;5.4999,4.2459,0;3.3262,3.7215,0;6.5048,7.7085,0;3.9075,-.2483,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.1045,2.4317,0;-.1728,1.4748,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;8.1761,6.5016,0;7.4115,5.8571,0;8.116,5.797,0;5.9423,5.2726,0;5.2978,6.0373,0;6.0624,6.6817,0;6.7069,5.9171,0;7.5917,7.9707,0;8.2362,7.2061,0;4.5332,5.3928,0;-1.0876,-1.7334,0;1.5057,4.2509,0;-2.045,1.0807,0;5.0878,.4119,0;8.5906,8.7251,0;5.9922,4.3338,0;3.4141,3.2293,0;6.0126,7.6206,0;
Duplicates	ChEBI18532;ChEBI46739
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18532.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18532.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18532.sdf