CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6144_t1 (2709)

Formula C₃₃H₄₁O₄

MW 501.68

InChIKey ZNYMEMDKCQQHMF-CGMIDRHXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.11

logP 8.0746

PSA 71.44

MR 154.61

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.25394

PM7_Total_Energy_ev -5789.71717

PM7_Electronic_Energy_ev -62486.72138

PM7_Dipole_Debye 8.81613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.949

PM7_LUMO_Energy_ev 3.274

PM7_COSMO_Area_square_ang 495.13

PM7_COSMO_Volue_cubic_ang 690.56

PM7_Electron_Affinity_ev -3.274

PM7_Ionization_Energy_ev 4.949

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -0.8375

PM7_Electronigativity_ev 0.8375

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 0.0852980968016539

OPENEYE_Name (~{E})-[(3~{R},5~{S})-3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-3,5-bis(3-methylbut-2-enyl)-2,4,6-trioxo-cyclohexylidene]-phenyl-methanolate

SMILES c1ccc(cc1)C(=C2C(=O)C(C(=O)C(C2=O)(CC=C(C)C)CC=C(C)CCC=C(C)C)CC=C(C)C)[O-]

Canonical_SMILES C/C(=CC[C@]1(CC=C(C)C)C(=O)[C@H](CC=C(C)C)C(=O)/C(=C(/c2ccccc2)O)/C1=O)/CCC=C(C)C

InChI 1/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,27,34H,11,13,17,20-21H2,1-7H3/p-1/fC33H41O4/h34h/q-1

InChI_3D 1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,27,34H,11,13,17,20-21H2,1-7H3/b25-19+,29-28+/t27-,33-/m1/s1

AuxInfo 1/1/N:27,28,22,23,24,25,26,1,2,3,32,15,33,4,5,12,29,13,14,30,31,20,17,18,19,6,8,7,16,9,10,11,21,35,36,37,34/E:(1,2)(3,4)(5,6)(9,10)(14,15)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s8;s7;;;;;s6w7;d12;d13;w14;d15;s10s11;s17;s17;s18;s18;s19;s20;s20;s8s12;s13s21;s14s21;s15;s19s32;d11;s16;d9;d10;s1;s2;s3;s4;s5;s8;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5155,3.8854,0;3.2507,3.8855,0;2.3801,3.3829,0;3.2566,4.8906,0;1.5126,4.8854,0;3.931,2.0047,0;3.6627,6.9252,0;.6114,7.4912,0;-2.4265,8.2008,0;0,3.0104,0;4.9155,1.8292,0;3.317,7.8635,0;-.3731,7.3156,0;-3.3668,8.541,0;2.3832,5.388,0;5.2556,.8888,0;5.5598,2.5939,0;3.9568,8.6321,0;2.3315,8.0333,0;-.7133,6.3752,0;-3.5424,9.5255,0;-4.1316,7.8967,0;3.5908,2.9451,0;3.0229,6.1566,0;1.2557,6.7264,0;-1.6617,8.8451,0;-1.0174,8.0804,0;.6459,5.3842,0;-.866,3.5104,0;2.3787,2.3829,0;4.1226,5.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7434,3.9704,0;3.6089,1.6224,0;4.1554,6.8403,0;.7814,7.9614,0;-2.3387,7.7086,0;4.7855,.7187,0;5.7258,1.0589,0;5.4257,.4186,0;5.9422,2.2718,0;5.1774,2.9161,0;5.8819,2.9763,0;4.341,8.3122,0;3.5725,8.952,0;4.2766,9.0164,0;2.2466,7.5405,0;2.4164,8.526,0;1.8388,8.1182,0;-1.1835,6.5453,0;-.2431,6.2051,0;-.8834,5.905,0;-3.0502,9.6133,0;-4.0346,9.4377,0;-3.6302,10.0177,0;-4.4538,8.2791,0;-3.8095,7.5143,0;-4.514,7.5746,0;3.1207,2.775,0;4.061,3.1152,0;2.6387,6.4765,0;3.4072,5.8367,0;.8733,6.4042,0;1.638,7.0485,0;-1.2793,9.1673,0;-1.9838,9.2275,0;-1.3998,7.7582,0;-.635,8.4025,0;

Duplicates ChEBI6144_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t1.sdf

Formula	C₃₃H₄₁O₄
MW	501.68
InChIKey	ZNYMEMDKCQQHMF-CGMIDRHXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.11
logP	8.0746
PSA	71.44
MR	154.61
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.25394
PM7_Total_Energy_ev	-5789.71717
PM7_Electronic_Energy_ev	-62486.72138
PM7_Dipole_Debye	8.81613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.949
PM7_LUMO_Energy_ev	3.274
PM7_COSMO_Area_square_ang	495.13
PM7_COSMO_Volue_cubic_ang	690.56
PM7_Electron_Affinity_ev	-3.274
PM7_Ionization_Energy_ev	4.949
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-0.8375
PM7_Electronigativity_ev	0.8375
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	0.0852980968016539
OPENEYE_Name	(~{E})-[(3~{R},5~{S})-3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-3,5-bis(3-methylbut-2-enyl)-2,4,6-trioxo-cyclohexylidene]-phenyl-methanolate
SMILES	c1ccc(cc1)C(=C2C(=O)C(C(=O)C(C2=O)(CC=C(C)C)CC=C(C)CCC=C(C)C)CC=C(C)C)[O-]
Canonical_SMILES	C/C(=CC[C@]1(CC=C(C)C)C(=O)[C@H](CC=C(C)C)C(=O)/C(=C(/c2ccccc2)O)/C1=O)/CCC=C(C)C
InChI	1/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,27,34H,11,13,17,20-21H2,1-7H3/p-1/fC33H41O4/h34h/q-1
InChI_3D	1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,27,34H,11,13,17,20-21H2,1-7H3/b25-19+,29-28+/t27-,33-/m1/s1
AuxInfo	1/1/N:27,28,22,23,24,25,26,1,2,3,32,15,33,4,5,12,29,13,14,30,31,20,17,18,19,6,8,7,16,9,10,11,21,35,36,37,34/E:(1,2)(3,4)(5,6)(9,10)(14,15)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s8;s7;;;;;s6w7;d12;d13;w14;d15;s10s11;s17;s17;s18;s18;s19;s20;s20;s8s12;s13s21;s14s21;s15;s19s32;d11;s16;d9;d10;s1;s2;s3;s4;s5;s8;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5155,3.8854,0;3.2507,3.8855,0;2.3801,3.3829,0;3.2566,4.8906,0;1.5126,4.8854,0;3.931,2.0047,0;3.6627,6.9252,0;.6114,7.4912,0;-2.4265,8.2008,0;0,3.0104,0;4.9155,1.8292,0;3.317,7.8635,0;-.3731,7.3156,0;-3.3668,8.541,0;2.3832,5.388,0;5.2556,.8888,0;5.5598,2.5939,0;3.9568,8.6321,0;2.3315,8.0333,0;-.7133,6.3752,0;-3.5424,9.5255,0;-4.1316,7.8967,0;3.5908,2.9451,0;3.0229,6.1566,0;1.2557,6.7264,0;-1.6617,8.8451,0;-1.0174,8.0804,0;.6459,5.3842,0;-.866,3.5104,0;2.3787,2.3829,0;4.1226,5.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7434,3.9704,0;3.6089,1.6224,0;4.1554,6.8403,0;.7814,7.9614,0;-2.3387,7.7086,0;4.7855,.7187,0;5.7258,1.0589,0;5.4257,.4186,0;5.9422,2.2718,0;5.1774,2.9161,0;5.8819,2.9763,0;4.341,8.3122,0;3.5725,8.952,0;4.2766,9.0164,0;2.2466,7.5405,0;2.4164,8.526,0;1.8388,8.1182,0;-1.1835,6.5453,0;-.2431,6.2051,0;-.8834,5.905,0;-3.0502,9.6133,0;-4.0346,9.4377,0;-3.6302,10.0177,0;-4.4538,8.2791,0;-3.8095,7.5143,0;-4.514,7.5746,0;3.1207,2.775,0;4.061,3.1152,0;2.6387,6.4765,0;3.4072,5.8367,0;.8733,6.4042,0;1.638,7.0485,0;-1.2793,9.1673,0;-1.9838,9.2275,0;-1.3998,7.7582,0;-.635,8.4025,0;
Duplicates	ChEBI6144_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6144_t1.sdf