CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31922 (9906)

Formula C₂₈H₃₀ClNO₁₀

MW 576

InChIKey PVBGAGFRLSUWAK-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 73

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 1.6

logP 3.288

PSA 178.92

MR 147.303

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.59326

PM7_Total_Energy_ev -7249.57238

PM7_Electronic_Energy_ev -66376.36181

PM7_Dipole_Debye 7.14295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 543.53

PM7_COSMO_Volue_cubic_ang 641.74

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -5.299

PM7_Electronigativity_ev 5.299

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 3.6466754545454547

OPENEYE_Name ~{N}-[8-chloro-4-hydroxy-2-oxo-7-[(2~{S},3~{R},4~{R},5~{R})-3,4,5-trihydroxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]-4-hydroxy-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)Cl)OC4C(C(C(C(O4)(C)C)O)O)O

Canonical_SMILES CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2Cl)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)O)O)C

InChI 1/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/f/h30H

InChI_3D 1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/t21-,22+,24+,27+/m0/s1

AuxInfo 1/1/N:24,25,26,27,16,28,2,1,4,3,5,18,8,7,6,10,11,12,14,13,19,20,9,21,17,15,22,23,40,29,34,35,36,37,38,31,30,39,32,33/E:(1,2)(3,4)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;d6;s4d8;s3;s9d11;s6;d13;s14;;s7;d16;;s19;s19;s20;s21;s18;s18;s23;s23;s8s16;s14s17;d15;d17;s9s15;s22s23;s10;s13;s19;s20;s21;s11s22;s12;s1;s2;s3;s4;s5;s16;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s34;s35;s36;s37;s38;/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;1.7374,1.0057,0;7.8112,-1.5204,0;0,1.0057,0;.868,1.5138,0;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;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;.8676,2.5138,0;.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;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 ChEBI31922

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31922.sdf

Formula	C₂₈H₃₀ClNO₁₀
MW	576
InChIKey	PVBGAGFRLSUWAK-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	73
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	1.6
logP	3.288
PSA	178.92
MR	147.303
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.59326
PM7_Total_Energy_ev	-7249.57238
PM7_Electronic_Energy_ev	-66376.36181
PM7_Dipole_Debye	7.14295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	543.53
PM7_COSMO_Volue_cubic_ang	641.74
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-5.299
PM7_Electronigativity_ev	5.299
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	3.6466754545454547
OPENEYE_Name	~{N}-[8-chloro-4-hydroxy-2-oxo-7-[(2~{S},3~{R},4~{R},5~{R})-3,4,5-trihydroxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]-4-hydroxy-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)Cl)OC4C(C(C(C(O4)(C)C)O)O)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2Cl)O[C@@H]1OC(C)(C)[C@@H]([C@H]([C@H]1O)O)O)C
InChI	1/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/f/h30H
InChI_3D	1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/t21-,22+,24+,27+/m0/s1
AuxInfo	1/1/N:24,25,26,27,16,28,2,1,4,3,5,18,8,7,6,10,11,12,14,13,19,20,9,21,17,15,22,23,40,29,34,35,36,37,38,31,30,39,32,33/E:(1,2)(3,4)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;d6;s4d8;s3;s9d11;s6;d13;s14;;s7;d16;;s19;s19;s20;s21;s18;s18;s23;s23;s8s16;s14s17;d15;d17;s9s15;s22s23;s10;s13;s19;s20;s21;s11s22;s12;s1;s2;s3;s4;s5;s16;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s34;s35;s36;s37;s38;/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;1.7374,1.0057,0;7.8112,-1.5204,0;0,1.0057,0;.868,1.5138,0;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;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;.8676,2.5138,0;.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;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	ChEBI31922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31922.sdf