CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4394 (1736)

Formula C₂₄H₂₉NO₁₀

MW 491.49

InChIKey ODZVWJRTEQQVCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.91

logP -0.6597

PSA 169.38

MR 122.841

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.51319

PM7_Total_Energy_ev -6477.59555

PM7_Electronic_Energy_ev -58407.88132

PM7_Dipole_Debye 3.10934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 454.03

PM7_COSMO_Volue_cubic_ang 543.51

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.496384057545508

OPENEYE_Name (1~{R},15~{S},16~{R},17~{S})-4,5-dihydroxy-15-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-16-vinyl-14-oxa-10-azatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadeca-2,4,6,12-tetraen-11-one

SMILES c1c2c(cc(c1O)O)C3CC4C(=COC(C4C=C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)N3CC2

Canonical_SMILES C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2

InChI_3D 1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1

AuxInfo 1/0/N:10,11,12,14,1,13,2,24,7,3,17,4,16,8,15,5,6,21,19,18,20,9,22,23,25,34,29,30,32,31,33,26,27,28,35/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s8;;d10;s3;;s12;s4s13;s8s13;s11s16;;s18;s18;s19;s17;s20;s21;s9s14s15;d9;s7s22;s21s23;s5;s6;s18;s19;s20;s24;s22s23;s1;s2;s7;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s29;s30;s31;s32;s33;s34;/rC:-.0106,-1.0132,0;-1.7588,.0143,0;-.8877,-1.5106,0;-1.7617,-.9968,0;;-.874,.5136,0;-5.2449,-2.9996,0;-4.3785,-2.5002,0;-3.5117,-3.0056,0;-6.0323,1.2969,0;-6.3724,.3566,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-4.3742,-1.4914,0;-5.2449,-.9818,0;-9.8196,-1.8529,0;-9.8284,-.8529,0;-8.9521,-2.3503,0;-8.9609,-.3452,0;-6.1156,-1.4914,0;-8.0845,-1.8426,0;-8.3257,.4271,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-6.1156,-2.5002,0;-8.0845,-.8374,0;.8705,.4921,0;-.8652,1.5136,0;-10.41,-3.5003,0;-11.5494,-1.1703,0;-7.8206,-3.6853,0;-7.6905,1.1995,0;-7.1001,-1.667,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-6.3544,1.6793,0;-5.54,1.3847,0;-6.8647,.2688,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-4.8085,-1.7392,0;-4.9228,-.5994,0;-10.3126,-1.7695,0;-10.0027,-.3843,0;-9.2719,-2.7346,0;-9.2853,.0353,0;-6.2885,-1.0222,0;-7.9117,-2.3118,0;-8.7118,.7448,0;-7.9395,.1095,0;.8751,.9921,0;-1.296,1.7673,0;-10.902,-3.5896,0;-11.8738,-.7898,0;-7.9893,-4.156,0;-7.8661,1.6676,0;

Duplicates ChEBI4394;ChEBI4397

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4394.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4394.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4394.sdf

Formula	C₂₄H₂₉NO₁₀
MW	491.49
InChIKey	ODZVWJRTEQQVCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.91
logP	-0.6597
PSA	169.38
MR	122.841
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.51319
PM7_Total_Energy_ev	-6477.59555
PM7_Electronic_Energy_ev	-58407.88132
PM7_Dipole_Debye	3.10934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	454.03
PM7_COSMO_Volue_cubic_ang	543.51
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.496384057545508
OPENEYE_Name	(1~{R},15~{S},16~{R},17~{S})-4,5-dihydroxy-15-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-16-vinyl-14-oxa-10-azatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadeca-2,4,6,12-tetraen-11-one
SMILES	c1c2c(cc(c1O)O)C3CC4C(=COC(C4C=C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)N3CC2
Canonical_SMILES	C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2
InChI_3D	1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1
AuxInfo	1/0/N:10,11,12,14,1,13,2,24,7,3,17,4,16,8,15,5,6,21,19,18,20,9,22,23,25,34,29,30,32,31,33,26,27,28,35/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s8;;d10;s3;;s12;s4s13;s8s13;s11s16;;s18;s18;s19;s17;s20;s21;s9s14s15;d9;s7s22;s21s23;s5;s6;s18;s19;s20;s24;s22s23;s1;s2;s7;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s29;s30;s31;s32;s33;s34;/rC:-.0106,-1.0132,0;-1.7588,.0143,0;-.8877,-1.5106,0;-1.7617,-.9968,0;;-.874,.5136,0;-5.2449,-2.9996,0;-4.3785,-2.5002,0;-3.5117,-3.0056,0;-6.0323,1.2969,0;-6.3724,.3566,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-4.3742,-1.4914,0;-5.2449,-.9818,0;-9.8196,-1.8529,0;-9.8284,-.8529,0;-8.9521,-2.3503,0;-8.9609,-.3452,0;-6.1156,-1.4914,0;-8.0845,-1.8426,0;-8.3257,.4271,0;-2.6355,-2.5051,0;-3.5161,-4.0056,0;-6.1156,-2.5002,0;-8.0845,-.8374,0;.8705,.4921,0;-.8652,1.5136,0;-10.41,-3.5003,0;-11.5494,-1.1703,0;-7.8206,-3.6853,0;-7.6905,1.1995,0;-7.1001,-1.667,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-6.3544,1.6793,0;-5.54,1.3847,0;-6.8647,.2688,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-4.8085,-1.7392,0;-4.9228,-.5994,0;-10.3126,-1.7695,0;-10.0027,-.3843,0;-9.2719,-2.7346,0;-9.2853,.0353,0;-6.2885,-1.0222,0;-7.9117,-2.3118,0;-8.7118,.7448,0;-7.9395,.1095,0;.8751,.9921,0;-1.296,1.7673,0;-10.902,-3.5896,0;-11.8738,-.7898,0;-7.9893,-4.156,0;-7.8661,1.6676,0;
Duplicates	ChEBI4394;ChEBI4397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4394.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4394.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4394.sdf