CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186476 (101003)

Formula C₂₆H₃₀O₄

MW 406.52

InChIKey NVHLTNASIPVGQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 5.5122

PSA 55.76

MR 119.696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.73033

PM7_Total_Energy_ev -4779.65266

PM7_Electronic_Energy_ev -44134.4781

PM7_Dipole_Debye 4.62003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 407.85

PM7_COSMO_Volue_cubic_ang 512.16

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.471576558732346

OPENEYE_Name 1-[(2~{R},6'~{S})-6-hydroxy-6'-isopropyl-4-methoxy-spiro[3~{H}-benzofuran-2,3'-cyclohexene]-7-yl]-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c3c(c(cc2O)OC)CC4(O3)C=CC(CC4)C(C)C

Canonical_SMILES COc1cc(O)c(c2c1C[C@]1(O2)CC[C@H](C=C1)C(C)C)C(=O)CCc1ccccc1

InChI 1/C26H30O4/c1-17(2)19-11-13-26(14-12-19)16-20-23(29-3)15-22(28)24(25(20)30-26)21(27)10-9-18-7-5-4-6-8-18/h4-8,11,13,15,17,19,28H,9-10,12,14,16H2,1-3H3

InChI_3D 1S/C26H30O4/c1-17(2)19-11-13-26(14-12-19)16-20-23(29-3)15-22(28)24(25(20)30-26)21(27)10-9-18-7-5-4-6-8-18/h4-8,11,13,15,17,19,28H,9-10,12,14,16H2,1-3H3/t19-,26+/m0/s1

AuxInfo 1/0/N:21,22,23,1,2,3,4,5,24,25,13,17,14,18,6,16,26,9,19,8,15,11,12,7,10,20,27,29,30,28/E:(1,2)(5,6)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d7s8;d6s7;s6d8;;d13;s7;s8;;s17;s13s17;s14s16s18;;;;s9;s15s24;s19s21s22;d15;s10s20;s11;s12s23;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;/rC:-.1307,-4.5179,0;-.9993,-5.0134,0;-.1197,-3.5179,0;-1.8658,-4.5038,0;-.9862,-3.0083,0;-5.3039,.5392,0;-4.4414,-.9778,0;-3.5581,.5304,0;-1.8636,-3.4987,0;-3.5649,-.4846,0;-5.309,-.471,0;-4.4312,1.0428,0;-.5077,-.8672,0;-1.5077,-.864,0;-4.4495,-1.9778,0;-2.5907,.8375,0;-.5001,.8726,0;-1.5077,.8778,0;;-2.0078,.0085,0;1.9848,.3506,0;2.1139,1.7589,0;-5.2917,2.546,0;-2.7255,-2.9917,0;-3.5875,-2.4847,0;1.3452,1.1193,0;-5.3195,-2.4708,0;-2.6016,-.8047,0;-6.1775,-.9666,0;-4.4275,2.0428,0;.3003,-4.7714,0;-1.0026,-5.5134,0;.3157,-3.2721,0;-2.3,-4.7516,0;-.9807,-2.5084,0;-5.7363,.7903,0;-.2597,-1.3014,0;-1.7591,-1.2962,0;-2.7896,1.2962,0;-2.1546,1.082,0;-.5847,1.3654,0;-.0296,1.0418,0;-1.9774,1.0491,0;-1.4194,1.3699,0;.3814,-.3233,0;1.6005,.0308,0;2.3692,.6704,0;2.3046,-.0337,0;2.4337,1.3746,0;1.7941,2.1433,0;2.4983,2.0787,0;-5.5433,2.1139,0;-5.7238,2.7975,0;-5.0401,2.9781,0;-2.979,-3.4227,0;-2.4721,-2.5607,0;-3.334,-2.0538,0;-3.841,-2.9157,0;1.0254,1.5037,0;-6.1801,-1.4666,0;

Duplicates ChEBI186476

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186476.sdf

Formula	C₂₆H₃₀O₄
MW	406.52
InChIKey	NVHLTNASIPVGQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	5.5122
PSA	55.76
MR	119.696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.73033
PM7_Total_Energy_ev	-4779.65266
PM7_Electronic_Energy_ev	-44134.4781
PM7_Dipole_Debye	4.62003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	407.85
PM7_COSMO_Volue_cubic_ang	512.16
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.471576558732346
OPENEYE_Name	1-[(2~{R},6'~{S})-6-hydroxy-6'-isopropyl-4-methoxy-spiro[3~{H}-benzofuran-2,3'-cyclohexene]-7-yl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c3c(c(cc2O)OC)CC4(O3)C=CC(CC4)C(C)C
Canonical_SMILES	COc1cc(O)c(c2c1C[C@]1(O2)CC[C@H](C=C1)C(C)C)C(=O)CCc1ccccc1
InChI	1/C26H30O4/c1-17(2)19-11-13-26(14-12-19)16-20-23(29-3)15-22(28)24(25(20)30-26)21(27)10-9-18-7-5-4-6-8-18/h4-8,11,13,15,17,19,28H,9-10,12,14,16H2,1-3H3
InChI_3D	1S/C26H30O4/c1-17(2)19-11-13-26(14-12-19)16-20-23(29-3)15-22(28)24(25(20)30-26)21(27)10-9-18-7-5-4-6-8-18/h4-8,11,13,15,17,19,28H,9-10,12,14,16H2,1-3H3/t19-,26+/m0/s1
AuxInfo	1/0/N:21,22,23,1,2,3,4,5,24,25,13,17,14,18,6,16,26,9,19,8,15,11,12,7,10,20,27,29,30,28/E:(1,2)(5,6)(7,8)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d7s8;d6s7;s6d8;;d13;s7;s8;;s17;s13s17;s14s16s18;;;;s9;s15s24;s19s21s22;d15;s10s20;s11;s12s23;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;/rC:-.1307,-4.5179,0;-.9993,-5.0134,0;-.1197,-3.5179,0;-1.8658,-4.5038,0;-.9862,-3.0083,0;-5.3039,.5392,0;-4.4414,-.9778,0;-3.5581,.5304,0;-1.8636,-3.4987,0;-3.5649,-.4846,0;-5.309,-.471,0;-4.4312,1.0428,0;-.5077,-.8672,0;-1.5077,-.864,0;-4.4495,-1.9778,0;-2.5907,.8375,0;-.5001,.8726,0;-1.5077,.8778,0;;-2.0078,.0085,0;1.9848,.3506,0;2.1139,1.7589,0;-5.2917,2.546,0;-2.7255,-2.9917,0;-3.5875,-2.4847,0;1.3452,1.1193,0;-5.3195,-2.4708,0;-2.6016,-.8047,0;-6.1775,-.9666,0;-4.4275,2.0428,0;.3003,-4.7714,0;-1.0026,-5.5134,0;.3157,-3.2721,0;-2.3,-4.7516,0;-.9807,-2.5084,0;-5.7363,.7903,0;-.2597,-1.3014,0;-1.7591,-1.2962,0;-2.7896,1.2962,0;-2.1546,1.082,0;-.5847,1.3654,0;-.0296,1.0418,0;-1.9774,1.0491,0;-1.4194,1.3699,0;.3814,-.3233,0;1.6005,.0308,0;2.3692,.6704,0;2.3046,-.0337,0;2.4337,1.3746,0;1.7941,2.1433,0;2.4983,2.0787,0;-5.5433,2.1139,0;-5.7238,2.7975,0;-5.0401,2.9781,0;-2.979,-3.4227,0;-2.4721,-2.5607,0;-3.334,-2.0538,0;-3.841,-2.9157,0;1.0254,1.5037,0;-6.1801,-1.4666,0;
Duplicates	ChEBI186476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186476.sdf