CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31469 (9452)

Formula C₂₉H₃₃NO₁₀

MW 555.58

InChIKey ZCIRPBAEIIAERP-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.28

logP 2.943

PSA 178.92

MR 147.259

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.83057

PM7_Total_Energy_ev -7146.33554

PM7_Electronic_Energy_ev -66590.53505

PM7_Dipole_Debye 5.88511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 541.52

PM7_COSMO_Volue_cubic_ang 640.47

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 3.14184100204499

OPENEYE_Name 4-hydroxy-~{N}-[4-hydroxy-8-methyl-2-oxo-7-[(2~{R},3~{R},4~{R},5~{R})-3,4,5-trihydroxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]-3-(3-methylbut-2-enyl)benzamide

SMILES c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O)C)OC4C(C(C(C(O4)(C)C)O)O)O

Canonical_SMILES CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)O)O)C

InChI 1/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/f/h30H

InChI_3D 1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1

AuxInfo 1/1/N:25,26,24,27,28,16,29,2,1,4,3,5,18,9,8,7,6,11,12,14,13,19,20,10,21,17,15,22,23,30,35,36,37,38,39,32,31,40,33,34/E:(1,2)(4,5)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;;d6s9;s4d8;s3d9;s6;d13;s14;;s7;d16;;s19;s19;s20;s21;s9;s18;s18;s23;s23;s8s16;s14s17;d15;d17;s10s15;s22s23;s11;s13;s19;s20;s21;s12s22;s1;s2;s3;s4;s5;s16;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s35;s36;s37;s38;s39;/rC:.868,-.4978,0;6.9388,-.0103,0;;7.808,-.5153,0;6.0673,-1.5106,0;1.736,-.0012,0;6.0728,-.5105,0;6.9364,-2.0155,0;.868,1.5138,0;1.7374,1.0057,0;7.8112,-1.5204,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.9252,-4.0155,0;5.2081,-.0082,0;6.0564,-4.5106,0;-2.5062,3.8384,0;-1.8618,3.0736,0;-2.1716,4.7808,0;-.8728,3.2531,0;-1.1825,4.9602,0;.8676,2.5138,0;6.0507,-5.5106,0;5.1932,-4.0057,0;.3252,5.8487,0;-1.531,5.8975,0;6.9308,-3.0155,0;4.3408,-.5059,0;4.3446,1.5014,0;5.2108,.9918,0;2.6052,1.5109,0;-.5281,4.1973,0;8.6759,-2.0227,0;2.5999,-1.5032,0;-4.0269,4.7044,0;-3.3747,2.194,0;-2.182,6.5307,0;-.8675,1.5031,0;.8677,-.9978,0;6.9394,.4897,0;-.4327,-.2506,0;8.2409,-.2651,0;5.6332,-1.7588,0;7.3568,-4.2679,0;-2.8261,3.4541,0;-1.6889,2.6045,0;-2.6646,4.8642,0;-.3803,3.1668,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.5507,-5.5134,0;5.5507,-5.5078,0;6.0479,-6.0106,0;4.9407,-4.4373,0;5.4456,-3.5741,0;4.7616,-3.7533,0;.579,5.4179,0;.0713,6.2794,0;.7559,6.1025,0;-1.0624,6.0718,0;-1.9997,5.7233,0;-1.7053,6.3662,0;7.4308,-3.0183,0;6.4308,-3.0127,0;4.3394,-1.0059,0;9.1096,-1.7739,0;3.0322,-1.7544,0;-4.4584,4.4518,0;-3.3732,1.694,0;-2.6164,6.7782,0;

Duplicates ChEBI31469

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31469.sdf

Formula	C₂₉H₃₃NO₁₀
MW	555.58
InChIKey	ZCIRPBAEIIAERP-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.28
logP	2.943
PSA	178.92
MR	147.259
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.83057
PM7_Total_Energy_ev	-7146.33554
PM7_Electronic_Energy_ev	-66590.53505
PM7_Dipole_Debye	5.88511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	541.52
PM7_COSMO_Volue_cubic_ang	640.47
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	3.14184100204499
OPENEYE_Name	4-hydroxy-~{N}-[4-hydroxy-8-methyl-2-oxo-7-[(2~{R},3~{R},4~{R},5~{R})-3,4,5-trihydroxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
SMILES	c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O)C)OC4C(C(C(C(O4)(C)C)O)O)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)O)O)C
InChI	1/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/f/h30H
InChI_3D	1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1
AuxInfo	1/1/N:25,26,24,27,28,16,29,2,1,4,3,5,18,9,8,7,6,11,12,14,13,19,20,10,21,17,15,22,23,30,35,36,37,38,39,32,31,40,33,34/E:(1,2)(4,5)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;;d6s9;s4d8;s3d9;s6;d13;s14;;s7;d16;;s19;s19;s20;s21;s9;s18;s18;s23;s23;s8s16;s14s17;d15;d17;s10s15;s22s23;s11;s13;s19;s20;s21;s12s22;s1;s2;s3;s4;s5;s16;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s35;s36;s37;s38;s39;/rC:.868,-.4978,0;6.9388,-.0103,0;;7.808,-.5153,0;6.0673,-1.5106,0;1.736,-.0012,0;6.0728,-.5105,0;6.9364,-2.0155,0;.868,1.5138,0;1.7374,1.0057,0;7.8112,-1.5204,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.9252,-4.0155,0;5.2081,-.0082,0;6.0564,-4.5106,0;-2.5062,3.8384,0;-1.8618,3.0736,0;-2.1716,4.7808,0;-.8728,3.2531,0;-1.1825,4.9602,0;.8676,2.5138,0;6.0507,-5.5106,0;5.1932,-4.0057,0;.3252,5.8487,0;-1.531,5.8975,0;6.9308,-3.0155,0;4.3408,-.5059,0;4.3446,1.5014,0;5.2108,.9918,0;2.6052,1.5109,0;-.5281,4.1973,0;8.6759,-2.0227,0;2.5999,-1.5032,0;-4.0269,4.7044,0;-3.3747,2.194,0;-2.182,6.5307,0;-.8675,1.5031,0;.8677,-.9978,0;6.9394,.4897,0;-.4327,-.2506,0;8.2409,-.2651,0;5.6332,-1.7588,0;7.3568,-4.2679,0;-2.8261,3.4541,0;-1.6889,2.6045,0;-2.6646,4.8642,0;-.3803,3.1668,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.5507,-5.5134,0;5.5507,-5.5078,0;6.0479,-6.0106,0;4.9407,-4.4373,0;5.4456,-3.5741,0;4.7616,-3.7533,0;.579,5.4179,0;.0713,6.2794,0;.7559,6.1025,0;-1.0624,6.0718,0;-1.9997,5.7233,0;-1.7053,6.3662,0;7.4308,-3.0183,0;6.4308,-3.0127,0;4.3394,-1.0059,0;9.1096,-1.7739,0;3.0322,-1.7544,0;-4.4584,4.4518,0;-3.3732,1.694,0;-2.6164,6.7782,0;
Duplicates	ChEBI31469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31469.sdf