CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184239_s0 (98969)

Formula C₂₅H₃₁ClO₆

MW 462.97

InChIKey OFHJKWNSOIQOPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.8745

PSA 82.06

MR 122.304

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.65437

PM7_Total_Energy_ev -5525.17828

PM7_Electronic_Energy_ev -52265.83493

PM7_Dipole_Debye 6.57085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 431.86

PM7_COSMO_Volue_cubic_ang 558.86

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.808

PM7_Global_Hardness_ev 4.404

PM7_Global_Softness_ev 0.22706630336058128

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -1.101

PM7_Electrophilicity_ev 2.7549359673024525

OPENEYE_Name [(2~{R},2~{a}~{S},4~{a}~{R},7~{a}~{S},7~{b}~{S})-3-formyl-2~{a}-methoxy-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)OC)C)O

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

InChI 1/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3

InChI_3D 1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3/t14-,16-,19+,24-,25-/m0/s1

AuxInfo 1/0/N:20,22,23,21,24,25,7,1,11,12,13,9,3,14,8,15,4,5,16,2,6,10,19,18,17,32,26,28,27,29,31,30/E:(2,3)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;d7;s8;s2;;;;s7s11;s12s14;s13;s8s16;s13s15s17;s11s12;s3;s18;s19;s19;;;d9;d10;s4;s5s24;s10s16;s17s25;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;s25;s25;s25;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;4.9632,-1.1424,0;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;4.1776,.649,0;5.9632,-1.1439,0;2.5995,.495,0;0,-1,0;-2.3856,2.3732,0;1.7313,-1.0038,0;3.9173,-.3166,0;0,3.0104,0;-1.3001,.2469,0;5.4607,-2.8752,0;4.7138,-.709,0;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;4.6603,.5189,0;4.3077,1.1318,0;3.6948,.7791,0;-.433,-1.25,0;

Duplicates ChEBI184239_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184239_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184239_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184239_s0.sdf

Formula	C₂₅H₃₁ClO₆
MW	462.97
InChIKey	OFHJKWNSOIQOPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.8745
PSA	82.06
MR	122.304
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.65437
PM7_Total_Energy_ev	-5525.17828
PM7_Electronic_Energy_ev	-52265.83493
PM7_Dipole_Debye	6.57085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	431.86
PM7_COSMO_Volue_cubic_ang	558.86
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.808
PM7_Global_Hardness_ev	4.404
PM7_Global_Softness_ev	0.22706630336058128
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-1.101
PM7_Electrophilicity_ev	2.7549359673024525
OPENEYE_Name	[(2~{R},2~{a}~{S},4~{a}~{R},7~{a}~{S},7~{b}~{S})-3-formyl-2~{a}-methoxy-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)OC)C)O
Canonical_SMILES	O=CC1=C[C@H]2CC(C[C@@H]2[C@]2([C@@]1(OC)[C@H](OC(=O)c1c(O)cc(c(c1C)Cl)OC)C2)C)(C)C
InChI	1/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3
InChI_3D	1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3/t14-,16-,19+,24-,25-/m0/s1
AuxInfo	1/0/N:20,22,23,21,24,25,7,1,11,12,13,9,3,14,8,15,4,5,16,2,6,10,19,18,17,32,26,28,27,29,31,30/E:(2,3)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;d7;s8;s2;;;;s7s11;s12s14;s13;s8s16;s13s15s17;s11s12;s3;s18;s19;s19;;;d9;d10;s4;s5s24;s10s16;s17s25;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;s25;s25;s25;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;4.9632,-1.1424,0;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;4.1776,.649,0;5.9632,-1.1439,0;2.5995,.495,0;0,-1,0;-2.3856,2.3732,0;1.7313,-1.0038,0;3.9173,-.3166,0;0,3.0104,0;-1.3001,.2469,0;5.4607,-2.8752,0;4.7138,-.709,0;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;4.6603,.5189,0;4.3077,1.1318,0;3.6948,.7791,0;-.433,-1.25,0;
Duplicates	ChEBI184239_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184239_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184239_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184239_s0.sdf