CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181700 (97149)

Formula C₁₇H₂₄O₇

MW 340.37

InChIKey KFGVZDDPPJMMTR-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.1468

PSA 110.13

MR 84.6726

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.73577

PM7_Total_Energy_ev -4479.79092

PM7_Electronic_Energy_ev -36508.01028

PM7_Dipole_Debye 2.68639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.148

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 326.98

PM7_COSMO_Volue_cubic_ang 404.09

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 10.148

PM7_Energy_Gap_ev 9.719

PM7_Global_Hardness_ev 4.8595

PM7_Global_Softness_ev 0.20578248791027884

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -1.214875

PM7_Electrophilicity_ev 2.8776862074287477

OPENEYE_Name (5~{a}~{S},6~{S},9~{R},9~{a}~{R})-9-acetoxy-9-(hydroxymethyl)-6-isopropyl-1-oxo-3,5~{a},6,7,8,9~{a}-hexahydro-2-benzoxepine-4-carboxylic acid

SMILES C1=C(COC(=O)C2C1C(CCC2(CO)OC(=O)C)C(C)C)C(=O)O

Canonical_SMILES OC[C@]1(CC[C@H]([C@@H]2[C@H]1C(=O)OCC(=C2)C(=O)O)C(C)C)OC(=O)C

InChI 1/C17H24O7/c1-9(2)12-4-5-17(8-18,24-10(3)19)14-13(12)6-11(15(20)21)7-23-16(14)22/h6,9,12-14,18H,4-5,7-8H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H24O7/c1-9(2)12-4-5-17(8-18,24-10(3)19)14-13(12)6-11(15(20)21)7-23-16(14)22/h6,9,12-14,18H,4-5,7-8H2,1-3H3,(H,20,21)/t12-,13+,14-,17-/m0/s1

AuxInfo 1/1/N:14,15,13,7,8,1,6,16,17,5,2,11,9,10,4,3,12,23,20,19,22,18,21,24/E:(1,2)(20,21)/F:14,15,13,7,8,1,6,16,17,5,2,11,9,10,4,3,12,23,20,22,19,18,21,24/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s2;;s7;s1;s3s9;s7s9;s8s10;s5;;;s12;s11s14s15;d3;d4;d5;s3s6;s4;s16;s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s22;s23;/rC:1.429,1.1418,0;.4384,.9159,0;1.4241,-1.1362,0;-.6542,2.2829,0;2.2921,-3.2824,0;;3.9596,.4979,0;3.9567,-.5076,0;2.222,.5029,0;2.2192,-.5026,0;3.0895,1.006,0;3.0837,-1.0052,0;1.6463,-4.046,0;2.7314,2.9895,0;1.3226,3.1132,0;4.2023,-2.351,0;1.9651,2.347,0;1.6481,-2.1108,0;-.2899,3.2142,0;3.2762,-3.4599,0;.436,-.9143,0;-1.6429,2.1328,0;4.8415,-3.1201,0;1.9537,-2.3414,0;1.5415,1.629,0;-.3915,-.3111,0;-.391,.3116,0;4.1326,.967,0;4.4517,.4093,0;4.4494,-.4226,0;4.1255,-.9782,0;2.6549,.2527,0;1.7691,-.2849,0;3.4119,1.3882,0;2.0281,-4.3689,0;1.2645,-3.7231,0;1.3235,-4.4278,0;3.0526,2.6064,0;2.4101,3.3726,0;3.1145,3.3108,0;1.7057,3.4345,0;.9394,2.792,0;1.0013,3.4964,0;4.5868,-2.0315,0;3.8177,-2.6706,0;1.582,2.0257,0;-1.955,2.5234,0;5.3343,-3.0356,0;

Duplicates ChEBI181700

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181700.sdf

Formula	C₁₇H₂₄O₇
MW	340.37
InChIKey	KFGVZDDPPJMMTR-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.1468
PSA	110.13
MR	84.6726
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.73577
PM7_Total_Energy_ev	-4479.79092
PM7_Electronic_Energy_ev	-36508.01028
PM7_Dipole_Debye	2.68639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.148
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	326.98
PM7_COSMO_Volue_cubic_ang	404.09
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	10.148
PM7_Energy_Gap_ev	9.719
PM7_Global_Hardness_ev	4.8595
PM7_Global_Softness_ev	0.20578248791027884
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-1.214875
PM7_Electrophilicity_ev	2.8776862074287477
OPENEYE_Name	(5~{a}~{S},6~{S},9~{R},9~{a}~{R})-9-acetoxy-9-(hydroxymethyl)-6-isopropyl-1-oxo-3,5~{a},6,7,8,9~{a}-hexahydro-2-benzoxepine-4-carboxylic acid
SMILES	C1=C(COC(=O)C2C1C(CCC2(CO)OC(=O)C)C(C)C)C(=O)O
Canonical_SMILES	OC[C@]1(CC[C@H]([C@@H]2[C@H]1C(=O)OCC(=C2)C(=O)O)C(C)C)OC(=O)C
InChI	1/C17H24O7/c1-9(2)12-4-5-17(8-18,24-10(3)19)14-13(12)6-11(15(20)21)7-23-16(14)22/h6,9,12-14,18H,4-5,7-8H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H24O7/c1-9(2)12-4-5-17(8-18,24-10(3)19)14-13(12)6-11(15(20)21)7-23-16(14)22/h6,9,12-14,18H,4-5,7-8H2,1-3H3,(H,20,21)/t12-,13+,14-,17-/m0/s1
AuxInfo	1/1/N:14,15,13,7,8,1,6,16,17,5,2,11,9,10,4,3,12,23,20,19,22,18,21,24/E:(1,2)(20,21)/F:14,15,13,7,8,1,6,16,17,5,2,11,9,10,4,3,12,23,20,22,19,18,21,24/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s2;;s7;s1;s3s9;s7s9;s8s10;s5;;;s12;s11s14s15;d3;d4;d5;s3s6;s4;s16;s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s22;s23;/rC:1.429,1.1418,0;.4384,.9159,0;1.4241,-1.1362,0;-.6542,2.2829,0;2.2921,-3.2824,0;;3.9596,.4979,0;3.9567,-.5076,0;2.222,.5029,0;2.2192,-.5026,0;3.0895,1.006,0;3.0837,-1.0052,0;1.6463,-4.046,0;2.7314,2.9895,0;1.3226,3.1132,0;4.2023,-2.351,0;1.9651,2.347,0;1.6481,-2.1108,0;-.2899,3.2142,0;3.2762,-3.4599,0;.436,-.9143,0;-1.6429,2.1328,0;4.8415,-3.1201,0;1.9537,-2.3414,0;1.5415,1.629,0;-.3915,-.3111,0;-.391,.3116,0;4.1326,.967,0;4.4517,.4093,0;4.4494,-.4226,0;4.1255,-.9782,0;2.6549,.2527,0;1.7691,-.2849,0;3.4119,1.3882,0;2.0281,-4.3689,0;1.2645,-3.7231,0;1.3235,-4.4278,0;3.0526,2.6064,0;2.4101,3.3726,0;3.1145,3.3108,0;1.7057,3.4345,0;.9394,2.792,0;1.0013,3.4964,0;4.5868,-2.0315,0;3.8177,-2.6706,0;1.582,2.0257,0;-1.955,2.5234,0;5.3343,-3.0356,0;
Duplicates	ChEBI181700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181700.sdf