CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185923 (100506)

Formula C₂₄H₂₉ClO₆

MW 448.94

InChIKey QETHRCCHQRWBIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.2204

PSA 93.06

MR 117.574

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.38118

PM7_Total_Energy_ev -5377.5976

PM7_Electronic_Energy_ev -49214.5464

PM7_Dipole_Debye 6.50332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 415.15

PM7_COSMO_Volue_cubic_ang 531.54

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.914174190606475

OPENEYE_Name [(2~{R},2~{a}~{S},4~{a}~{S},7~{a}~{S},7~{b}~{R})-3-formyl-2~{a}-hydroxy-6,6,7~{b}-trimethyl-1,2,4~{a},5,7,7~{a}-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methyl-benzoate

SMILES c1c(c(c(c(c1OC)Cl)C)C(=O)OC2CC3(C2(C(=CC4C3CC(C4)(C)C)C=O)O)C)O

Canonical_SMILES O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(O)[C@H](OC(=O)c1c(O)cc(c(c1C)Cl)OC)C2)C)(C)C

InChI 1/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3

InChI_3D 1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m1/s1

AuxInfo 1/0/N:20,22,23,21,24,7,1,11,12,13,9,3,14,8,15,4,5,16,2,6,10,19,18,17,31,25,27,26,28,29,30/E:(2,3)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;d7;s8;s2;;;;s7s11;s12s14;s13;s8s16;s13s15s17;s11s12;s3;s18;s19;s19;;d9;d10;s4;s17;s5s24;s10s16;s6;s1;s7;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;0,2.0104,0;4.9607,-2.8745,0;4.4619,-2.0077,0;5.3391,-.4934,0;1.7328,-.0038,0;4.7671,-4.6913,0;3.149,-4.6889,0;2.0954,-2.3703,0;4.4594,-3.7398,0;3.4594,-3.7383,0;2.5966,-1.505,0;3.4619,-2.0063,0;2.9607,-2.8716,0;3.9572,-5.2779,0;2.3856,2.3732,0;1.7215,-4.1072,0;2.7843,-6.5767,0;5.1263,-6.5801,0;-2.3886,3.3732,0;6.3391,-.4949,0;2.5995,.495,0;0,-1,0;3.9173,-.3166,0;-2.3856,2.3732,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;5.4607,-2.8752,0;5.0898,-.0601,0;5.0164,-5.1246,0;5.2241,-4.4886,0;2.6926,-4.4849,0;2.8984,-5.1216,0;1.6627,-2.1197,0;1.8448,-2.803,0;4.2101,-3.3064,0;3.7527,-4.1432,0;2.8473,-1.0724,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.3684,-3.7531,0;2.0745,-4.4613,0;1.3674,-4.4602,0;3.1554,-6.9118,0;2.4133,-6.2416,0;2.4492,-6.9478,0;4.7542,-6.9141,0;5.4984,-6.2461,0;5.4603,-6.9521,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-.433,-1.25,0;3.5643,.0375,0;

Duplicates ChEBI185923

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185923.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185923.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185923.sdf

Formula	C₂₄H₂₉ClO₆
MW	448.94
InChIKey	QETHRCCHQRWBIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.2204
PSA	93.06
MR	117.574
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.38118
PM7_Total_Energy_ev	-5377.5976
PM7_Electronic_Energy_ev	-49214.5464
PM7_Dipole_Debye	6.50332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	415.15
PM7_COSMO_Volue_cubic_ang	531.54
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.914174190606475
OPENEYE_Name	[(2~{R},2~{a}~{S},4~{a}~{S},7~{a}~{S},7~{b}~{R})-3-formyl-2~{a}-hydroxy-6,6,7~{b}-trimethyl-1,2,4~{a},5,7,7~{a}-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methyl-benzoate
SMILES	c1c(c(c(c(c1OC)Cl)C)C(=O)OC2CC3(C2(C(=CC4C3CC(C4)(C)C)C=O)O)C)O
Canonical_SMILES	O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(O)[C@H](OC(=O)c1c(O)cc(c(c1C)Cl)OC)C2)C)(C)C
InChI	1/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3
InChI_3D	1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m1/s1
AuxInfo	1/0/N:20,22,23,21,24,7,1,11,12,13,9,3,14,8,15,4,5,16,2,6,10,19,18,17,31,25,27,26,28,29,30/E:(2,3)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;d7;s8;s2;;;;s7s11;s12s14;s13;s8s16;s13s15s17;s11s12;s3;s18;s19;s19;;d9;d10;s4;s17;s5s24;s10s16;s6;s1;s7;s9;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;0,2.0104,0;4.9607,-2.8745,0;4.4619,-2.0077,0;5.3391,-.4934,0;1.7328,-.0038,0;4.7671,-4.6913,0;3.149,-4.6889,0;2.0954,-2.3703,0;4.4594,-3.7398,0;3.4594,-3.7383,0;2.5966,-1.505,0;3.4619,-2.0063,0;2.9607,-2.8716,0;3.9572,-5.2779,0;2.3856,2.3732,0;1.7215,-4.1072,0;2.7843,-6.5767,0;5.1263,-6.5801,0;-2.3886,3.3732,0;6.3391,-.4949,0;2.5995,.495,0;0,-1,0;3.9173,-.3166,0;-2.3856,2.3732,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;5.4607,-2.8752,0;5.0898,-.0601,0;5.0164,-5.1246,0;5.2241,-4.4886,0;2.6926,-4.4849,0;2.8984,-5.1216,0;1.6627,-2.1197,0;1.8448,-2.803,0;4.2101,-3.3064,0;3.7527,-4.1432,0;2.8473,-1.0724,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;1.3684,-3.7531,0;2.0745,-4.4613,0;1.3674,-4.4602,0;3.1554,-6.9118,0;2.4133,-6.2416,0;2.4492,-6.9478,0;4.7542,-6.9141,0;5.4984,-6.2461,0;5.4603,-6.9521,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-.433,-1.25,0;3.5643,.0375,0;
Duplicates	ChEBI185923
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185923.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185923.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185923.sdf