CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15759_s0 (5147)

Formula C₃₁H₄₆O₃

MW 466.7

InChIKey KUTXFBIHPWIDJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.25

logP 8.3688

PSA 46.67

MR 144.237

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.68154

PM7_Total_Energy_ev -5312.78714

PM7_Electronic_Energy_ev -58039.46541

PM7_Dipole_Debye 2.71557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 468.26

PM7_COSMO_Volue_cubic_ang 667.96

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -5.301

PM7_Electronigativity_ev 5.301

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.5275672859653526

OPENEYE_Name (1~{a}~{R},7~{a}~{R})-7~{a}-methyl-1~{a}-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione

SMILES c1ccc2c(c1)C(=O)C3(C(C2=O)(O3)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C

Canonical_SMILES C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/C[C@]12O[C@@]2(C)C(=O)c2c(C1=O)cccc2)/C

InChI 1/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3

InChI_3D 1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30+,31+/m1/s1

AuxInfo 1/0/N:15,16,18,17,13,14,1,2,22,23,21,25,26,28,27,24,20,3,4,9,19,29,31,30,10,5,6,7,8,11,12,32,33,34/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;w9;s7;s8s11;s10;s11;;;;;s9s12;s10;s20;;;s21;s22;s22;s23;s23;s15s16s25;s17s24s27;s18s26s28;d7;d8;s11s12;s1;s2;s3;s4;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;4.8466,-3.3846,0;4.3463,-4.2504,0;3.4735,.0022,0;3.4724,-1.0025,0;4.8459,-5.1166,0;3.9742,.8678,0;-6.6545,-6.2465,0;-5.6548,-7.2469,0;.3466,-3.249,0;-3.6534,-3.2476,0;4.3469,-2.5184,0;3.3463,-4.2501,0;2.3463,-4.2497,0;-5.6537,-4.2469,0;-1.6537,-4.2483,0;1.3463,-4.2493,0;-5.6541,-5.2469,0;-4.6537,-4.2472,0;-.6537,-4.2486,0;-2.6537,-4.2479,0;-5.6545,-6.2469,0;.3463,-4.249,0;-3.6537,-4.2476,0;2.5985,1.5067,0;2.6047,-2.5046,0;4.343,-.5013,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.3466,-3.3847,0;5.279,-4.8668,0;4.4128,-5.3665,0;5.0958,-5.5497,0;3.5414,1.1182,0;4.407,.6174,0;4.2246,1.3006,0;-6.6546,-6.7465,0;-6.6543,-5.7465,0;-7.1545,-6.2463,0;-5.1548,-7.247,0;-6.1548,-7.2467,0;-5.655,-7.7469,0;.8466,-3.2492,0;-.1534,-3.2488,0;.3468,-2.749,0;-4.1534,-3.2474,0;-3.1534,-3.2478,0;-3.6532,-2.7476,0;3.9138,-2.7682,0;4.78,-2.2685,0;3.3461,-4.7501,0;3.3464,-3.7501,0;2.3461,-4.7497,0;2.3464,-3.7497,0;-5.6536,-3.7469,0;-6.1537,-4.2467,0;-1.6539,-4.7483,0;-1.6536,-3.7483,0;1.3461,-4.7493,0;1.3464,-3.7493,0;-5.1541,-5.247,0;-6.1541,-5.2467,0;-4.6536,-3.7472,0;-4.6539,-4.7472,0;-.6536,-3.7486,0;-.6539,-4.7486,0;-2.6539,-4.7479,0;-2.6536,-3.7479,0;-5.1545,-6.247,0;.3461,-4.749,0;-3.6539,-4.7476,0;

Duplicates ChEBI15759_s0;ChEBI28371_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15759_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15759_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15759_s0.sdf

Formula	C₃₁H₄₆O₃
MW	466.7
InChIKey	KUTXFBIHPWIDJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.25
logP	8.3688
PSA	46.67
MR	144.237
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.68154
PM7_Total_Energy_ev	-5312.78714
PM7_Electronic_Energy_ev	-58039.46541
PM7_Dipole_Debye	2.71557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	468.26
PM7_COSMO_Volue_cubic_ang	667.96
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-5.301
PM7_Electronigativity_ev	5.301
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.5275672859653526
OPENEYE_Name	(1~{a}~{R},7~{a}~{R})-7~{a}-methyl-1~{a}-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
SMILES	c1ccc2c(c1)C(=O)C3(C(C2=O)(O3)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/C[C@]12O[C@@]2(C)C(=O)c2c(C1=O)cccc2)/C
InChI	1/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3
InChI_3D	1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30+,31+/m1/s1
AuxInfo	1/0/N:15,16,18,17,13,14,1,2,22,23,21,25,26,28,27,24,20,3,4,9,19,29,31,30,10,5,6,7,8,11,12,32,33,34/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;w9;s7;s8s11;s10;s11;;;;;s9s12;s10;s20;;;s21;s22;s22;s23;s23;s15s16s25;s17s24s27;s18s26s28;d7;d8;s11s12;s1;s2;s3;s4;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;4.8466,-3.3846,0;4.3463,-4.2504,0;3.4735,.0022,0;3.4724,-1.0025,0;4.8459,-5.1166,0;3.9742,.8678,0;-6.6545,-6.2465,0;-5.6548,-7.2469,0;.3466,-3.249,0;-3.6534,-3.2476,0;4.3469,-2.5184,0;3.3463,-4.2501,0;2.3463,-4.2497,0;-5.6537,-4.2469,0;-1.6537,-4.2483,0;1.3463,-4.2493,0;-5.6541,-5.2469,0;-4.6537,-4.2472,0;-.6537,-4.2486,0;-2.6537,-4.2479,0;-5.6545,-6.2469,0;.3463,-4.249,0;-3.6537,-4.2476,0;2.5985,1.5067,0;2.6047,-2.5046,0;4.343,-.5013,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;5.3466,-3.3847,0;5.279,-4.8668,0;4.4128,-5.3665,0;5.0958,-5.5497,0;3.5414,1.1182,0;4.407,.6174,0;4.2246,1.3006,0;-6.6546,-6.7465,0;-6.6543,-5.7465,0;-7.1545,-6.2463,0;-5.1548,-7.247,0;-6.1548,-7.2467,0;-5.655,-7.7469,0;.8466,-3.2492,0;-.1534,-3.2488,0;.3468,-2.749,0;-4.1534,-3.2474,0;-3.1534,-3.2478,0;-3.6532,-2.7476,0;3.9138,-2.7682,0;4.78,-2.2685,0;3.3461,-4.7501,0;3.3464,-3.7501,0;2.3461,-4.7497,0;2.3464,-3.7497,0;-5.6536,-3.7469,0;-6.1537,-4.2467,0;-1.6539,-4.7483,0;-1.6536,-3.7483,0;1.3461,-4.7493,0;1.3464,-3.7493,0;-5.1541,-5.247,0;-6.1541,-5.2467,0;-4.6536,-3.7472,0;-4.6539,-4.7472,0;-.6536,-3.7486,0;-.6539,-4.7486,0;-2.6539,-4.7479,0;-2.6536,-3.7479,0;-5.1545,-6.247,0;.3461,-4.749,0;-3.6539,-4.7476,0;
Duplicates	ChEBI15759_s0;ChEBI28371_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15759_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15759_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15759_s0.sdf