CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193500_s0 (106831)

Formula C₂₆H₃₄O₇

MW 458.55

InChIKey NONWIHHDNSSAAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.223

PSA 83.45

MR 127.548

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.03082

PM7_Total_Energy_ev -5717.3629

PM7_Electronic_Energy_ev -50476.78539

PM7_Dipole_Debye 2.85147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 497.52

PM7_COSMO_Volue_cubic_ang 584.23

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.444319255966308

OPENEYE_Name methyl (2~{Z},3~{E},5~{Z})-6-[(3~{S})-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-3-(hydroxymethyl)-2-(methoxymethylene)hexa-3,5-dienoate

SMILES c1cc2c(cc1C=CC=C(C(=COC)C(=O)OC)CO)OC(C(CO2)OCC=C(C)C)(C)C

Canonical_SMILES CO/C=C(/C(=CC=C/c1ccc2c(c1)OC(C)(C)[C@H](CO2)OCC=C(C)C)/CO)C(=O)OC

InChI 1/C26H34O7/c1-18(2)12-13-31-24-17-32-22-11-10-19(14-23(22)33-26(24,3)4)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3

InChI_3D 1S/C26H34O7/c1-18(2)12-13-31-24-17-32-22-11-10-19(14-23(22)33-26(24,3)4)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3/b8-7-,20-9-,21-16-/t24-/m0/s1

AuxInfo 1/0/N:19,20,21,22,23,24,8,7,9,1,2,10,25,3,26,11,16,14,4,13,12,5,6,17,15,18,30,27,31,32,33,28,29/E:(1,2)(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;w11;w9s12;d10;s12;;s16;s17;s14;s14;s18;s18;;;s10;s13;d15;s5s16;s6s18;s26;s11s23;s15s24;s17s25;s1;s2;s3;s7;s8;s9;s10;s11;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;/rC:3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;3.9596,.4979,0;2.2192,-.5026,0;2.222,.5029,0;4.8276,.9945,0;4.8315,1.9945,0;3.9674,2.4979,0;-2.936,-2.3329,0;4.8432,4.9945,0;4.8393,3.9945,0;3.9713,3.4979,0;-3.8662,-1.9659,0;5.7034,3.4911,0;.436,-.9143,0;;.4384,.9159,0;-4.0135,-.9768,0;-4.6491,-2.5881,0;-1.2683,1.3027,0;.4372,2.6659,0;5.7151,6.4911,0;6.5635,1.9877,0;-2.1531,-1.7108,0;3.1073,4.0013,0;6.5714,3.9877,0;1.4241,-1.1362,0;1.429,1.1418,0;2.2432,4.5046,0;5.7112,5.4911,0;5.6995,2.4911,0;-1.3701,-1.0887,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;5.2596,.7428,0;5.2655,2.2428,0;3.5334,2.2496,0;-2.8623,-2.8275,0;4.4112,5.2462,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.391,.3116,0;-3.519,-.9032,0;-4.5081,-1.0505,0;-4.0872,-.4823,0;-4.9602,-2.1966,0;-4.3381,-2.9795,0;-5.0406,-2.8991,0;-1.3788,.8151,0;-1.7559,1.4132,0;-1.1578,1.7904,0;-.0628,2.6656,0;.9372,2.6662,0;.4369,3.1659,0;6.2151,6.4891,0;5.2151,6.493,0;5.7171,6.9911,0;6.8152,2.4198,0;6.3118,1.5557,0;6.9956,1.736,0;-1.842,-2.1023,0;-2.4641,-1.3193,0;3.359,4.4333,0;2.8556,3.5692,0;2.2452,5.0046,0;

Duplicates ChEBI193500_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193500_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193500_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193500_s0.sdf

Formula	C₂₆H₃₄O₇
MW	458.55
InChIKey	NONWIHHDNSSAAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.223
PSA	83.45
MR	127.548
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.03082
PM7_Total_Energy_ev	-5717.3629
PM7_Electronic_Energy_ev	-50476.78539
PM7_Dipole_Debye	2.85147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	497.52
PM7_COSMO_Volue_cubic_ang	584.23
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.444319255966308
OPENEYE_Name	methyl (2~{Z},3~{E},5~{Z})-6-[(3~{S})-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-3-(hydroxymethyl)-2-(methoxymethylene)hexa-3,5-dienoate
SMILES	c1cc2c(cc1C=CC=C(C(=COC)C(=O)OC)CO)OC(C(CO2)OCC=C(C)C)(C)C
Canonical_SMILES	CO/C=C(/C(=CC=C/c1ccc2c(c1)OC(C)(C)[C@H](CO2)OCC=C(C)C)/CO)C(=O)OC
InChI	1/C26H34O7/c1-18(2)12-13-31-24-17-32-22-11-10-19(14-23(22)33-26(24,3)4)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3
InChI_3D	1S/C26H34O7/c1-18(2)12-13-31-24-17-32-22-11-10-19(14-23(22)33-26(24,3)4)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3/b8-7-,20-9-,21-16-/t24-/m0/s1
AuxInfo	1/0/N:19,20,21,22,23,24,8,7,9,1,2,10,25,3,26,11,16,14,4,13,12,5,6,17,15,18,30,27,31,32,33,28,29/E:(1,2)(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;w11;w9s12;d10;s12;;s16;s17;s14;s14;s18;s18;;;s10;s13;d15;s5s16;s6s18;s26;s11s23;s15s24;s17s25;s1;s2;s3;s7;s8;s9;s10;s11;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;/rC:3.9567,-.5076,0;3.0837,-1.0052,0;3.0895,1.006,0;3.9596,.4979,0;2.2192,-.5026,0;2.222,.5029,0;4.8276,.9945,0;4.8315,1.9945,0;3.9674,2.4979,0;-2.936,-2.3329,0;4.8432,4.9945,0;4.8393,3.9945,0;3.9713,3.4979,0;-3.8662,-1.9659,0;5.7034,3.4911,0;.436,-.9143,0;;.4384,.9159,0;-4.0135,-.9768,0;-4.6491,-2.5881,0;-1.2683,1.3027,0;.4372,2.6659,0;5.7151,6.4911,0;6.5635,1.9877,0;-2.1531,-1.7108,0;3.1073,4.0013,0;6.5714,3.9877,0;1.4241,-1.1362,0;1.429,1.1418,0;2.2432,4.5046,0;5.7112,5.4911,0;5.6995,2.4911,0;-1.3701,-1.0887,0;4.3887,-.7594,0;3.0816,-1.5052,0;3.0903,1.506,0;5.2596,.7428,0;5.2655,2.2428,0;3.5334,2.2496,0;-2.8623,-2.8275,0;4.4112,5.2462,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.391,.3116,0;-3.519,-.9032,0;-4.5081,-1.0505,0;-4.0872,-.4823,0;-4.9602,-2.1966,0;-4.3381,-2.9795,0;-5.0406,-2.8991,0;-1.3788,.8151,0;-1.7559,1.4132,0;-1.1578,1.7904,0;-.0628,2.6656,0;.9372,2.6662,0;.4369,3.1659,0;6.2151,6.4891,0;5.2151,6.493,0;5.7171,6.9911,0;6.8152,2.4198,0;6.3118,1.5557,0;6.9956,1.736,0;-1.842,-2.1023,0;-2.4641,-1.3193,0;3.359,4.4333,0;2.8556,3.5692,0;2.2452,5.0046,0;
Duplicates	ChEBI193500_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193500_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193500_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193500_s0.sdf