CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185779_t1 (100375)

Formula C₄₀H₅₀O₄

MW 594.83

InChIKey XAVWCRVXSNFCJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 95

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.31

logP 7.7356

PSA 74.6

MR 184.902

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.02745

PM7_Total_Energy_ev -6765.70079

PM7_Electronic_Energy_ev -62991.47932

PM7_Dipole_Debye 5.54483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.057

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 701.96

PM7_COSMO_Volue_cubic_ang 819.32

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.057

PM7_Energy_Gap_ev 7.113

PM7_Global_Hardness_ev 3.5565

PM7_Global_Softness_ev 0.2811753128075355

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -0.889125

PM7_Electrophilicity_ev 2.847532721777028

OPENEYE_Name (3~{S},4~{S})-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(3~{S},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethyl-cyclohexane-1,2-dione

SMILES C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C#CC1=C(C(C(CC1(C)C)O)O)C)C)C)C)C)C2C(C(=O)C(=O)CC2(C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C#CC1=C(C)[C@H](O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C#C[C@H]1[C@H](C)C(=O)C(=O)CC1(C)C)C

InChI 1/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,31,33,36,38,42,44H,25-26H2,1-10H3

InChI_3D 1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,31,33,36,38,42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,33-,36-,38-/m0/s1

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,10,11,12,13,18,19,14,15,16,17,3,4,1,2,24,25,22,23,20,21,7,8,5,6,27,28,9,26,29,30,43,44,41,42/E:(7,8)(9,10)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;s5;d6;s7;;w10;;;w12;w13;s12;s13;s10;s11;s3w16;s4w17;s14w18;s15w19;;;s8;s9s24;s25s26;s5s24;s6s25;s7;s8;s20;s21;s22;s23;s29;s29;s30;s30;d9;s26;d27;s28;s5;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s25;s25;s26;s28;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;s39;s40;s40;s40;s42;s44;/rC:-1.852,1.3271,0;-7.5628,-9.3681,0;-2.8364,1.1515,0;-6.5783,-9.1925,0;-.8675,1.5027,0;-9.2856,-9.6753,0;-.8675,.4975,0;-9.6271,-10.6152,0;;-6.166,-2.9611,0;-6.5062,-3.9015,0;-5.1455,-.14,0;-5.898,-7.3117,0;-5.4857,-1.0804,0;-5.5578,-6.3714,0;-4.1611,.0356,0;-5.2537,-8.0765,0;-6.8103,-2.1963,0;-5.8619,-4.6662,0;-3.8209,.9759,0;-5.5938,-9.0169,0;-6.4702,-1.256,0;-6.2021,-5.6066,0;.8675,1.5027,0;-10.9247,-9.0796,0;-10.6109,-10.7951,0;.8675,.4975,0;-11.2596,-10.0273,0;0,2.0104,0;-9.9343,-8.9075,0;-1.4629,-1.1481,0;-8.9817,-11.3791,0;-4.4652,1.7407,0;-4.9496,-9.7817,0;-7.1145,-.4912,0;-7.1866,-5.7822,0;-1.1275,3.3488,0;1.1275,3.3488,0;-9.069,-8.4063,0;-10.532,-7.2627,0;0,-1,0;-12.1225,-11.6767,0;1.7328,-.0038,0;-12.7816,-9.1635,0;-1.0404,1.9719,0;-1.36,.5838,0;-5.6738,-2.8733,0;-6.9984,-3.9892,0;-5.4677,.2424,0;-6.3902,-7.3995,0;-5.1636,-1.4628,0;-5.0656,-6.2836,0;-3.8389,-.3468,0;-4.7614,-7.9887,0;-7.3026,-2.2841,0;-5.3697,-4.5784,0;1.0404,1.9719,0;1.3597,1.4149,0;-10.9254,-8.5796,0;-11.4175,-8.9954,0;-10.4373,-11.264,0;-11.5789,-10.412,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;-9.3637,-11.7018,0;-8.5998,-11.0564,0;-8.659,-11.761,0;-4.0828,2.0629,0;-4.8476,1.4186,0;-4.7873,2.1231,0;-5.3319,-10.1038,0;-4.5672,-9.4595,0;-4.6274,-10.1641,0;-6.7321,-.169,0;-7.4968,-.8133,0;-7.4366,-.1088,0;-7.0988,-6.2744,0;-7.2743,-5.29,0;-7.6788,-5.87,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-8.8184,-8.8389,0;-9.3197,-7.9736,0;-8.6364,-8.1556,0;-10.0621,-7.092,0;-11.002,-7.4335,0;-10.7028,-6.7928,0;-12.1204,-12.1767,0;-13.2127,-9.4166,0;

Duplicates ChEBI185779_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t1.sdf

Formula	C₄₀H₅₀O₄
MW	594.83
InChIKey	XAVWCRVXSNFCJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	95
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.31
logP	7.7356
PSA	74.6
MR	184.902
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.02745
PM7_Total_Energy_ev	-6765.70079
PM7_Electronic_Energy_ev	-62991.47932
PM7_Dipole_Debye	5.54483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.057
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	701.96
PM7_COSMO_Volue_cubic_ang	819.32
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.057
PM7_Energy_Gap_ev	7.113
PM7_Global_Hardness_ev	3.5565
PM7_Global_Softness_ev	0.2811753128075355
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-0.889125
PM7_Electrophilicity_ev	2.847532721777028
OPENEYE_Name	(3~{S},4~{S})-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(3~{S},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethyl-cyclohexane-1,2-dione
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C#CC1=C(C(C(CC1(C)C)O)O)C)C)C)C)C)C2C(C(=O)C(=O)CC2(C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C#CC1=C(C)[C@H](O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C#C[C@H]1[C@H](C)C(=O)C(=O)CC1(C)C)C
InChI	1/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,31,33,36,38,42,44H,25-26H2,1-10H3
InChI_3D	1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,31,33,36,38,42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,33-,36-,38-/m0/s1
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,10,11,12,13,18,19,14,15,16,17,3,4,1,2,24,25,22,23,20,21,7,8,5,6,27,28,9,26,29,30,43,44,41,42/E:(7,8)(9,10)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;s5;d6;s7;;w10;;;w12;w13;s12;s13;s10;s11;s3w16;s4w17;s14w18;s15w19;;;s8;s9s24;s25s26;s5s24;s6s25;s7;s8;s20;s21;s22;s23;s29;s29;s30;s30;d9;s26;d27;s28;s5;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s25;s25;s26;s28;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;s39;s40;s40;s40;s42;s44;/rC:-1.852,1.3271,0;-7.5628,-9.3681,0;-2.8364,1.1515,0;-6.5783,-9.1925,0;-.8675,1.5027,0;-9.2856,-9.6753,0;-.8675,.4975,0;-9.6271,-10.6152,0;;-6.166,-2.9611,0;-6.5062,-3.9015,0;-5.1455,-.14,0;-5.898,-7.3117,0;-5.4857,-1.0804,0;-5.5578,-6.3714,0;-4.1611,.0356,0;-5.2537,-8.0765,0;-6.8103,-2.1963,0;-5.8619,-4.6662,0;-3.8209,.9759,0;-5.5938,-9.0169,0;-6.4702,-1.256,0;-6.2021,-5.6066,0;.8675,1.5027,0;-10.9247,-9.0796,0;-10.6109,-10.7951,0;.8675,.4975,0;-11.2596,-10.0273,0;0,2.0104,0;-9.9343,-8.9075,0;-1.4629,-1.1481,0;-8.9817,-11.3791,0;-4.4652,1.7407,0;-4.9496,-9.7817,0;-7.1145,-.4912,0;-7.1866,-5.7822,0;-1.1275,3.3488,0;1.1275,3.3488,0;-9.069,-8.4063,0;-10.532,-7.2627,0;0,-1,0;-12.1225,-11.6767,0;1.7328,-.0038,0;-12.7816,-9.1635,0;-1.0404,1.9719,0;-1.36,.5838,0;-5.6738,-2.8733,0;-6.9984,-3.9892,0;-5.4677,.2424,0;-6.3902,-7.3995,0;-5.1636,-1.4628,0;-5.0656,-6.2836,0;-3.8389,-.3468,0;-4.7614,-7.9887,0;-7.3026,-2.2841,0;-5.3697,-4.5784,0;1.0404,1.9719,0;1.3597,1.4149,0;-10.9254,-8.5796,0;-11.4175,-8.9954,0;-10.4373,-11.264,0;-11.5789,-10.412,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;-9.3637,-11.7018,0;-8.5998,-11.0564,0;-8.659,-11.761,0;-4.0828,2.0629,0;-4.8476,1.4186,0;-4.7873,2.1231,0;-5.3319,-10.1038,0;-4.5672,-9.4595,0;-4.6274,-10.1641,0;-6.7321,-.169,0;-7.4968,-.8133,0;-7.4366,-.1088,0;-7.0988,-6.2744,0;-7.2743,-5.29,0;-7.6788,-5.87,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-8.8184,-8.8389,0;-9.3197,-7.9736,0;-8.6364,-8.1556,0;-10.0621,-7.092,0;-11.002,-7.4335,0;-10.7028,-6.7928,0;-12.1204,-12.1767,0;-13.2127,-9.4166,0;
Duplicates	ChEBI185779_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t1.sdf