CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31921 (9905)

Formula C₂₉H₃₂ClNO₁₀

MW 590.03

InChIKey FLWNVTUDIWPFJL-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.34

logP 3.9421

PSA 167.92

MR 152.033

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.71278

PM7_Total_Energy_ev -7398.95961

PM7_Electronic_Energy_ev -69394.92154

PM7_Dipole_Debye 6.74839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 561.81

PM7_COSMO_Volue_cubic_ang 666.22

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.4428932914995474

OPENEYE_Name ~{N}-[8-chloro-7-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methoxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-4-hydroxy-2-oxo-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)OC)O)O

Canonical_SMILES CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O

InChI 1/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/f/h31H

InChI_3D 1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/t22-,23+,25+,28+/m0/s1

AuxInfo 1/1/N:24,25,26,27,28,16,29,2,1,4,3,5,18,8,7,6,10,11,12,14,13,19,20,9,21,17,15,22,23,41,30,35,36,37,38,32,31,40,39,33,34/E:(1,2)(3,4)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11s22;s21s28;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;s28;s29;s29;s30;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;-2.504,3.0884,0;-1.8596,2.3236,0;-2.1693,4.0308,0;-.8705,2.5031,0;-1.1803,4.2102,0;6.0507,-5.5106,0;5.1932,-4.0057,0;.3274,5.0987,0;-1.5288,5.1475,0;-2.1856,6.7807,0;6.9308,-3.0155,0;4.3408,-.5059,0;4.3446,1.5014,0;5.2108,.9918,0;2.6052,1.5109,0;-.5259,3.4473,0;8.6759,-2.0227,0;2.5999,-1.5032,0;-4.0247,3.9544,0;-3.3725,1.4441,0;-.8675,1.5031,0;-2.1797,5.7807,0;.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;-2.8238,2.7041,0;-1.6867,1.8545,0;-2.6623,4.1142,0;-.378,2.4168,0;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;.5813,4.6679,0;.0736,5.5294,0;.7582,5.3525,0;-1.0601,5.3218,0;-1.9974,4.9733,0;-1.7031,5.6162,0;-2.6856,6.7777,0;-1.6856,6.7837,0;-2.1886,7.2807,0;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;-4.4562,3.7018,0;-3.3709,.9441,0;

Duplicates ChEBI31921

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31921.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31921.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31921.sdf

Formula	C₂₉H₃₂ClNO₁₀
MW	590.03
InChIKey	FLWNVTUDIWPFJL-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.34
logP	3.9421
PSA	167.92
MR	152.033
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.71278
PM7_Total_Energy_ev	-7398.95961
PM7_Electronic_Energy_ev	-69394.92154
PM7_Dipole_Debye	6.74839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	561.81
PM7_COSMO_Volue_cubic_ang	666.22
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.4428932914995474
OPENEYE_Name	~{N}-[8-chloro-7-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methoxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-4-hydroxy-2-oxo-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)OC)O)O
Canonical_SMILES	CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O
InChI	1/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/f/h31H
InChI_3D	1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/t22-,23+,25+,28+/m0/s1
AuxInfo	1/1/N:24,25,26,27,28,16,29,2,1,4,3,5,18,8,7,6,10,11,12,14,13,19,20,9,21,17,15,22,23,41,30,35,36,37,38,32,31,40,39,33,34/E:(1,2)(3,4)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11s22;s21s28;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;s28;s29;s29;s30;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;-2.504,3.0884,0;-1.8596,2.3236,0;-2.1693,4.0308,0;-.8705,2.5031,0;-1.1803,4.2102,0;6.0507,-5.5106,0;5.1932,-4.0057,0;.3274,5.0987,0;-1.5288,5.1475,0;-2.1856,6.7807,0;6.9308,-3.0155,0;4.3408,-.5059,0;4.3446,1.5014,0;5.2108,.9918,0;2.6052,1.5109,0;-.5259,3.4473,0;8.6759,-2.0227,0;2.5999,-1.5032,0;-4.0247,3.9544,0;-3.3725,1.4441,0;-.8675,1.5031,0;-2.1797,5.7807,0;.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;-2.8238,2.7041,0;-1.6867,1.8545,0;-2.6623,4.1142,0;-.378,2.4168,0;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;.5813,4.6679,0;.0736,5.5294,0;.7582,5.3525,0;-1.0601,5.3218,0;-1.9974,4.9733,0;-1.7031,5.6162,0;-2.6856,6.7777,0;-1.6856,6.7837,0;-2.1886,7.2807,0;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;-4.4562,3.7018,0;-3.3709,.9441,0;
Duplicates	ChEBI31921
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31921.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31921.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31921.sdf