CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181915 (97273)

Formula C₄₀H₅₄O₄

MW 598.86

InChIKey KFNGKYUGHHQDEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.1

logP 9.063

PSA 63.6

MR 186.961

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.44294

PM7_Total_Energy_ev -6821.74915

PM7_Electronic_Energy_ev -68705.27256

PM7_Dipole_Debye 3.51809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.99

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 689.98

PM7_COSMO_Volue_cubic_ang 844.78

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 7.99

PM7_Energy_Gap_ev 7.127

PM7_Global_Hardness_ev 3.5635

PM7_Global_Softness_ev 0.28062298302230954

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -0.890875

PM7_Electrophilicity_ev 2.7492496492212712

OPENEYE_Name (3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-1-[(2~{S},3~{R},5~{R})-5-acetonyl-2,3-dimethyl-tetrahydrofuran-2-yl]-18-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

SMILES C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC1(C(CC(O1)CC(=O)C)C)C)C)C)C)C)C2=C(CC(CC2(C)C)O)C

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

InChI 1/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3

InChI_3D 1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1

AuxInfo 1/0/N:31,32,30,33,29,35,34,36,37,38,5,6,7,8,12,13,9,11,10,14,2,1,21,22,40,23,39,16,17,15,18,4,24,20,25,26,3,19,27,28,42,44,41,43/E:(8,9)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;d3;;w5;;;w7;w8;s7;s5;s6;s8;s2w11;s9w12;s10w13;w14;s18;;s4;;;s22;s21s23;s22;s3s23;s24;s4;s15;s16;s17;s18;s20;s24;s27;s27;s28;s19s28;s20s26;d19;d20;s26s28;s25;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s44;/rC:14.3891,.7951,0;13.579,.2088,0;15.1991,1.3815,0;15.0977,2.3764,0;9.0148,2.2504,0;8.102,2.6587,0;11.0461,-.5557,0;4.6563,2.3026,0;10.1333,-.1473,0;5.5691,1.8943,0;11.8561,.0307,0;9.1176,1.2557,0;7.292,2.0723,0;3.8462,1.7162,0;12.769,-.3776,0;10.0305,.8474,0;6.3791,2.4807,0;3.949,.7215,0;3.139,.1352,0;-1.309,2.6824,0;15.9052,2.9663,0;;16.9341,1.5582,0;1.0015,0,0;16.8234,2.5572,0;-.3065,.9518,0;16.1173,.9724,0;1.3133,.9518,0;14.1843,2.7834,0;12.8718,-1.3723,0;10.8405,1.4337,0;6.2763,3.4754,0;4.8618,.3132,0;-.8102,3.5492,0;.8172,-1.7403,0;15.1354,-.4762,0;17.371,-.2485,0;1.8142,1.8173,0;2.2261,.5435,0;-.8077,1.8171,0;3.2418,-.8596,0;-2.309,2.681,0;.5008,1.5426,0;18.5696,2.4415,0;9.4199,2.5436,0;8.0506,3.1561,0;11.0975,-1.053,0;4.6049,2.8,0;9.7283,-.4405,0;5.6205,1.3969,0;11.8047,.5281,0;8.7126,.9625,0;7.3434,1.575,0;3.3898,1.9204,0;16.1846,3.381,0;15.545,3.3131,0;.0518,-.4973,0;-.4893,-.1031,0;17.1523,1.1083,0;17.4145,1.6968,0;1.4904,-.1047,0;16.9436,3.0426,0;-.7634,.7487,0;14.3878,3.2401,0;13.9808,2.3267,0;13.7276,2.9869,0;13.3691,-1.3209,0;12.3744,-1.4237,0;12.9232,-1.8697,0;11.1337,1.0287,0;10.5473,1.8388,0;11.2455,1.7269,0;5.779,3.424,0;6.7737,3.5268,0;6.2249,3.9727,0;4.6577,-.1432,0;5.066,.7696,0;5.3183,.109,0;-1.2436,3.7985,0;-.3768,3.2998,0;-.5608,3.9825,0;.32,-1.6876,0;.7645,-2.2375,0;1.3144,-1.7929,0;14.7215,-.1957,0;15.5493,-.7567,0;14.8549,-.8901,0;17.0221,-.6067,0;17.7198,.1097,0;17.7292,-.5974,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;2.4303,.9999,0;2.022,.0871,0;-.3751,2.0677,0;-1.2404,1.5665,0;18.8477,2.857,0;

Duplicates ChEBI181915

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181915.sdf

Formula	C₄₀H₅₄O₄
MW	598.86
InChIKey	KFNGKYUGHHQDEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.1
logP	9.063
PSA	63.6
MR	186.961
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.44294
PM7_Total_Energy_ev	-6821.74915
PM7_Electronic_Energy_ev	-68705.27256
PM7_Dipole_Debye	3.51809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.99
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	689.98
PM7_COSMO_Volue_cubic_ang	844.78
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	7.99
PM7_Energy_Gap_ev	7.127
PM7_Global_Hardness_ev	3.5635
PM7_Global_Softness_ev	0.28062298302230954
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-0.890875
PM7_Electrophilicity_ev	2.7492496492212712
OPENEYE_Name	(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-1-[(2~{S},3~{R},5~{R})-5-acetonyl-2,3-dimethyl-tetrahydrofuran-2-yl]-18-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC1(C(CC(O1)CC(=O)C)C)C)C)C)C)C)C2=C(CC(CC2(C)C)O)C
Canonical_SMILES	O[C@@H]1CC(=C(C(C1)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)C[C@]1(C)O[C@H](C[C@H]1C)CC(=O)C)C)C)/C)/C)C
InChI	1/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3
InChI_3D	1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1
AuxInfo	1/0/N:31,32,30,33,29,35,34,36,37,38,5,6,7,8,12,13,9,11,10,14,2,1,21,22,40,23,39,16,17,15,18,4,24,20,25,26,3,19,27,28,42,44,41,43/E:(8,9)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;d3;;w5;;;w7;w8;s7;s5;s6;s8;s2w11;s9w12;s10w13;w14;s18;;s4;;;s22;s21s23;s22;s3s23;s24;s4;s15;s16;s17;s18;s20;s24;s27;s27;s28;s19s28;s20s26;d19;d20;s26s28;s25;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s44;/rC:14.3891,.7951,0;13.579,.2088,0;15.1991,1.3815,0;15.0977,2.3764,0;9.0148,2.2504,0;8.102,2.6587,0;11.0461,-.5557,0;4.6563,2.3026,0;10.1333,-.1473,0;5.5691,1.8943,0;11.8561,.0307,0;9.1176,1.2557,0;7.292,2.0723,0;3.8462,1.7162,0;12.769,-.3776,0;10.0305,.8474,0;6.3791,2.4807,0;3.949,.7215,0;3.139,.1352,0;-1.309,2.6824,0;15.9052,2.9663,0;;16.9341,1.5582,0;1.0015,0,0;16.8234,2.5572,0;-.3065,.9518,0;16.1173,.9724,0;1.3133,.9518,0;14.1843,2.7834,0;12.8718,-1.3723,0;10.8405,1.4337,0;6.2763,3.4754,0;4.8618,.3132,0;-.8102,3.5492,0;.8172,-1.7403,0;15.1354,-.4762,0;17.371,-.2485,0;1.8142,1.8173,0;2.2261,.5435,0;-.8077,1.8171,0;3.2418,-.8596,0;-2.309,2.681,0;.5008,1.5426,0;18.5696,2.4415,0;9.4199,2.5436,0;8.0506,3.1561,0;11.0975,-1.053,0;4.6049,2.8,0;9.7283,-.4405,0;5.6205,1.3969,0;11.8047,.5281,0;8.7126,.9625,0;7.3434,1.575,0;3.3898,1.9204,0;16.1846,3.381,0;15.545,3.3131,0;.0518,-.4973,0;-.4893,-.1031,0;17.1523,1.1083,0;17.4145,1.6968,0;1.4904,-.1047,0;16.9436,3.0426,0;-.7634,.7487,0;14.3878,3.2401,0;13.9808,2.3267,0;13.7276,2.9869,0;13.3691,-1.3209,0;12.3744,-1.4237,0;12.9232,-1.8697,0;11.1337,1.0287,0;10.5473,1.8388,0;11.2455,1.7269,0;5.779,3.424,0;6.7737,3.5268,0;6.2249,3.9727,0;4.6577,-.1432,0;5.066,.7696,0;5.3183,.109,0;-1.2436,3.7985,0;-.3768,3.2998,0;-.5608,3.9825,0;.32,-1.6876,0;.7645,-2.2375,0;1.3144,-1.7929,0;14.7215,-.1957,0;15.5493,-.7567,0;14.8549,-.8901,0;17.0221,-.6067,0;17.7198,.1097,0;17.7292,-.5974,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;2.4303,.9999,0;2.022,.0871,0;-.3751,2.0677,0;-1.2404,1.5665,0;18.8477,2.857,0;
Duplicates	ChEBI181915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181915.sdf