CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180771_s0 (96555)

Formula C₂₄H₂₉ClO₅

MW 432.94

InChIKey HTYGPZSURXEEQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.2496

PSA 72.83

MR 116.374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.594

PM7_Total_Energy_ev -5081.70498

PM7_Electronic_Energy_ev -44957.27823

PM7_Dipole_Debye 5.23707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.611

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 427.43

PM7_COSMO_Volue_cubic_ang 526.25

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 9.611

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 3.1246252140655324

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

SMILES c1c(c(c(c(c1OC)Cl)C)C(=O)OC2C3=C(CC4CC(CC4C3(C2)C)(C)C)C=O)O

Canonical_SMILES O=CC1=C2[C@H](OC(=O)c3c(O)cc(c(c3C)Cl)OC)C[C@]2([C@@H]2[C@@H](C1)CC(C2)(C)C)C

InChI 1/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3

InChI_3D 1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3/t13-,15-,18+,24-/m0/s1

AuxInfo 1/0/N:20,22,23,21,24,11,1,13,14,12,9,3,16,7,17,4,5,15,2,8,6,10,19,18,30,25,27,26,28,29/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;d7;s7;s2;s7;;;;s8s12;s11s13;s14s16;s8s12s17;s13s14;s3;s18;s19;s19;;d9;d10;s4;s5s24;s10s15;s6;s1;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;0,2.0104,0;5.3301,-.509,0;4.3301,-.5075,0;5.8314,.3563,0;1.7328,-.0038,0;5.8289,-1.3757,0;2.9636,-.8716,0;5.6353,-3.1925,0;4.0172,-3.1902,0;3.4648,-.0063,0;5.3276,-2.241,0;4.3276,-2.2396,0;3.8289,-1.3728,0;4.8254,-3.7791,0;2.3856,2.3732,0;2.5897,-2.6085,0;5.9945,-5.0813,0;3.6525,-5.0779,0;-2.3886,3.3732,0;6.8314,.3549,0;1.7313,-1.0038,0;0,-1,0;-2.3856,2.3732,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;5.582,.7897,0;6.2124,-1.0549,0;6.2114,-1.6977,0;2.713,-1.3042,0;2.5309,-.6209,0;6.0923,-2.9898,0;5.8846,-3.6259,0;3.7666,-3.6228,0;3.5608,-2.9862,0;3.7155,.4264,0;5.0783,-1.8076,0;4.6209,-2.6445,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;2.9427,-2.9625,0;2.2366,-2.2544,0;2.2356,-2.9615,0;6.3665,-4.7473,0;5.6224,-5.4154,0;6.3285,-5.4534,0;4.0236,-5.413,0;3.2814,-4.7428,0;3.3174,-5.449,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.433,-1.25,0;

Duplicates ChEBI180771_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180771_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180771_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180771_s0.sdf

Formula	C₂₄H₂₉ClO₅
MW	432.94
InChIKey	HTYGPZSURXEEQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.2496
PSA	72.83
MR	116.374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.594
PM7_Total_Energy_ev	-5081.70498
PM7_Electronic_Energy_ev	-44957.27823
PM7_Dipole_Debye	5.23707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.611
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	427.43
PM7_COSMO_Volue_cubic_ang	526.25
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	9.611
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	3.1246252140655324
OPENEYE_Name	[(2~{R},4~{a}~{R},7~{a}~{S},7~{b}~{S})-3-formyl-6,6,7~{b}-trimethyl-2,4,4~{a},5,7,7~{a}-hexahydro-1~{H}-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methyl-benzoate
SMILES	c1c(c(c(c(c1OC)Cl)C)C(=O)OC2C3=C(CC4CC(CC4C3(C2)C)(C)C)C=O)O
Canonical_SMILES	O=CC1=C2[C@H](OC(=O)c3c(O)cc(c(c3C)Cl)OC)C[C@]2([C@@H]2[C@@H](C1)CC(C2)(C)C)C
InChI	1/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3
InChI_3D	1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3/t13-,15-,18+,24-/m0/s1
AuxInfo	1/0/N:20,22,23,21,24,11,1,13,14,12,9,3,16,7,17,4,5,15,2,8,6,10,19,18,30,25,27,26,28,29/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;d7;s7;s2;s7;;;;s8s12;s11s13;s14s16;s8s12s17;s13s14;s3;s18;s19;s19;;d9;d10;s4;s5s24;s10s15;s6;s1;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;0,2.0104,0;5.3301,-.509,0;4.3301,-.5075,0;5.8314,.3563,0;1.7328,-.0038,0;5.8289,-1.3757,0;2.9636,-.8716,0;5.6353,-3.1925,0;4.0172,-3.1902,0;3.4648,-.0063,0;5.3276,-2.241,0;4.3276,-2.2396,0;3.8289,-1.3728,0;4.8254,-3.7791,0;2.3856,2.3732,0;2.5897,-2.6085,0;5.9945,-5.0813,0;3.6525,-5.0779,0;-2.3886,3.3732,0;6.8314,.3549,0;1.7313,-1.0038,0;0,-1,0;-2.3856,2.3732,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;5.582,.7897,0;6.2124,-1.0549,0;6.2114,-1.6977,0;2.713,-1.3042,0;2.5309,-.6209,0;6.0923,-2.9898,0;5.8846,-3.6259,0;3.7666,-3.6228,0;3.5608,-2.9862,0;3.7155,.4264,0;5.0783,-1.8076,0;4.6209,-2.6445,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;2.9427,-2.9625,0;2.2366,-2.2544,0;2.2356,-2.9615,0;6.3665,-4.7473,0;5.6224,-5.4154,0;6.3285,-5.4534,0;4.0236,-5.413,0;3.2814,-4.7428,0;3.3174,-5.449,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.433,-1.25,0;
Duplicates	ChEBI180771_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180771_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180771_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180771_s0.sdf