CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9958 (4565)

Formula C₃₀H₄₄O₁₀

MW 564.67

InChIKey NAQIOLFTZRJOKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.96

logP 1.4041

PSA 151.98

MR 142.109

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.14906

PM7_Total_Energy_ev -7231.82535

PM7_Electronic_Energy_ev -79613.85268

PM7_Dipole_Debye 6.70327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 493.11

PM7_COSMO_Volue_cubic_ang 676.48

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 9.939

PM7_Global_Hardness_ev 4.9695

PM7_Global_Softness_ev 0.20122748767481638

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.242375

PM7_Electrophilicity_ev 2.5420768940537277

OPENEYE_Name (3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},16~{S},17~{R})-5,14,16-trihydroxy-3-[(2~{R},4~{R},5~{S},6~{R})-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde

SMILES C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6CC(C(C(O6)C)O)OC)C=O)O)C)O)O

Canonical_SMILES CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C=O)O[C@@H]([C@@H]1O)C

InChI 1/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3

InChI_3D 1S/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3/t16-,18+,19+,20-,21+,22-,24+,25+,26+,27-,28+,29+,30+/m1/s1

AuxInfo 1/0/N:28,29,30,8,6,7,10,9,11,1,12,13,14,5,4,22,2,18,16,17,20,19,3,23,15,21,25,24,26,27,32,35,31,36,37,38,40,33,34,39/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;s8;s6;s7;;;;s2;s6;s7s16;s8s13;s12;s14s15;s19;s21;s12;s4s9s16;s10s15;s11s13s24;s14s17s25;s22;s25;;d3;d4;s3s5;s22s23;s20;s21;s26;s27;s18s23;s19s30;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;s38;/rC:-8.8384,1.5512,0;-9.4013,2.3795,0;-9.4534,.7627,0;-4.4487,1.5183,0;-10.3638,2.1025,0;-7.0552,2.0088,0;-5.3142,4.0279,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9305,2.5168,0;-4.4446,3.5241,0;-.8675,.4975,0;-3.5777,2.0203,0;-7.9249,5.5421,0;-8.8064,4.0253,0;-6.1851,2.5164,0;-6.1849,3.5265,0;-3.5748,1.0198,0;;-8.8003,5.0382,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.3136,2.0203,0;-7.9303,3.5269,0;-4.4433,2.5242,0;-7.055,4.0308,0;1.2132,2.441,0;-7.9329,4.5269,0;1.2841,-1.5333,0;-9.174,-.1975,0;-3.5815,2.0163,0;-10.3958,1.0984,0;0,2.0104,0;-10.5251,4.7419,0;2.5912,.7997,0;-5.31,3.0231,0;-5.8157,5.2664,0;-1.852,1.3271,0;.642,-.7667,0;-8.3387,1.5348,0;-4.4498,1.0183,0;-10.8625,2.0664,0;-10.4514,2.5947,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1023,2.0472,0;-8.4229,2.604,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-1.0376,.0273,0;-1.36,.5838,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-9.2986,4.1131,0;-6.6186,2.7654,0;-6.6182,3.2769,0;-3.4033,.5502,0;-.321,-.3833,0;-8.97,5.5085,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-10.8448,5.1264,0;2.9122,.4164,0;-5.7427,2.7725,0;-5.9443,5.7495,0;

Duplicates ChEBI9958

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9958.sdf

Formula	C₃₀H₄₄O₁₀
MW	564.67
InChIKey	NAQIOLFTZRJOKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.96
logP	1.4041
PSA	151.98
MR	142.109
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.14906
PM7_Total_Energy_ev	-7231.82535
PM7_Electronic_Energy_ev	-79613.85268
PM7_Dipole_Debye	6.70327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	493.11
PM7_COSMO_Volue_cubic_ang	676.48
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	9.939
PM7_Global_Hardness_ev	4.9695
PM7_Global_Softness_ev	0.20122748767481638
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.242375
PM7_Electrophilicity_ev	2.5420768940537277
OPENEYE_Name	(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},16~{S},17~{R})-5,14,16-trihydroxy-3-[(2~{R},4~{R},5~{S},6~{R})-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6CC(C(C(O6)C)O)OC)C=O)O)C)O)O
Canonical_SMILES	CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C=O)O[C@@H]([C@@H]1O)C
InChI	1/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3
InChI_3D	1S/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3/t16-,18+,19+,20-,21+,22-,24+,25+,26+,27-,28+,29+,30+/m1/s1
AuxInfo	1/0/N:28,29,30,8,6,7,10,9,11,1,12,13,14,5,4,22,2,18,16,17,20,19,3,23,15,21,25,24,26,27,32,35,31,36,37,38,40,33,34,39/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;s8;s6;s7;;;;s2;s6;s7s16;s8s13;s12;s14s15;s19;s21;s12;s4s9s16;s10s15;s11s13s24;s14s17s25;s22;s25;;d3;d4;s3s5;s22s23;s20;s21;s26;s27;s18s23;s19s30;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;s38;/rC:-8.8384,1.5512,0;-9.4013,2.3795,0;-9.4534,.7627,0;-4.4487,1.5183,0;-10.3638,2.1025,0;-7.0552,2.0088,0;-5.3142,4.0279,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9305,2.5168,0;-4.4446,3.5241,0;-.8675,.4975,0;-3.5777,2.0203,0;-7.9249,5.5421,0;-8.8064,4.0253,0;-6.1851,2.5164,0;-6.1849,3.5265,0;-3.5748,1.0198,0;;-8.8003,5.0382,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.3136,2.0203,0;-7.9303,3.5269,0;-4.4433,2.5242,0;-7.055,4.0308,0;1.2132,2.441,0;-7.9329,4.5269,0;1.2841,-1.5333,0;-9.174,-.1975,0;-3.5815,2.0163,0;-10.3958,1.0984,0;0,2.0104,0;-10.5251,4.7419,0;2.5912,.7997,0;-5.31,3.0231,0;-5.8157,5.2664,0;-1.852,1.3271,0;.642,-.7667,0;-8.3387,1.5348,0;-4.4498,1.0183,0;-10.8625,2.0664,0;-10.4514,2.5947,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1023,2.0472,0;-8.4229,2.604,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-1.0376,.0273,0;-1.36,.5838,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-9.2986,4.1131,0;-6.6186,2.7654,0;-6.6182,3.2769,0;-3.4033,.5502,0;-.321,-.3833,0;-8.97,5.5085,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-10.8448,5.1264,0;2.9122,.4164,0;-5.7427,2.7725,0;-5.9443,5.7495,0;
Duplicates	ChEBI9958
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9958.sdf