CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27793_s0 (7829)

Formula C₄₀H₅₆O

MW 552.88

InChIKey RVCRIPILOFSMFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 11.63

logP 11.817

PSA 12.53

MR 183.953

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.72125

PM7_Total_Energy_ev -5962.30235

PM7_Electronic_Energy_ev -58444.99882

PM7_Dipole_Debye 2.11005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.783

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 675.25

PM7_COSMO_Volue_cubic_ang 796.38

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 7.783

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 2.65931708806206

OPENEYE_Name (1~{S},6~{R})-2,2,6-trimethyl-1-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23C(CCCC2(O3)C)(C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C

InChI 1/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3

InChI_3D 1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m1/s1

AuxInfo 1/0/N:33,34,32,35,31,36,37,38,39,40,5,6,7,8,22,23,11,12,9,10,13,14,21,4,3,15,24,25,26,16,18,19,17,20,2,1,27,29,30,28,41/E:(6,7)(8,9)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;;w15;s4w13;s9w11;s10w12;w14s15;s2;s21;;s22;s23;s23;s1s24;s16;s25s28;s26s28;s2;s17;s18;s19;s20;s27;s27;s29;s29;s30;s28s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;/rC:4.4926,-17.8872,0;3.9942,-18.7542,0;3.6169,-16.372,0;2.6169,-16.3725,0;2.1142,-10.3105,0;2.6138,-9.4443,0;2.1157,-13.7746,0;2.6122,-5.9802,0;2.6153,-12.9084,0;2.1126,-6.8464,0;2.6146,-11.1763,0;2.1134,-8.5785,0;2.6161,-14.6404,0;2.1118,-5.1144,0;2.1111,-3.3823,0;2.6107,-2.5161,0;2.1165,-15.5067,0;2.1149,-12.0426,0;2.613,-7.7122,0;2.6115,-4.2481,0;4.4908,-19.6222,0;5.496,-19.6232,0;;6.0046,-18.7562,0;0,-1.0052,0;.8675,.5077,0;5.4978,-17.8882,0;1.735,-1.0009,0;.8675,-1.5027,0;1.735,0,0;2.9942,-18.7532,0;1.1165,-15.5071,0;1.1149,-12.043,0;3.613,-7.7118,0;3.6115,-4.2477,0;5.3232,-16.9035,0;7.1405,-17.2848,0;1.5114,-2.2678,0;-.2544,-2.8458,0;2.6144,1.513,0;2.6018,-.5004,0;3.8667,-15.9389,0;2.3671,-16.8056,0;1.6142,-10.3107,0;3.1138,-9.444,0;1.6157,-13.7748,0;3.1122,-5.9799,0;3.1153,-12.9081,0;1.6126,-6.8466,0;3.1146,-11.1761,0;1.6134,-8.5787,0;3.1161,-14.6402,0;1.6118,-5.1146,0;1.6111,-3.3825,0;3.1107,-2.5158,0;4.5767,-20.1147,0;4.0205,-19.7918,0;5.965,-19.7965,0;5.4077,-20.1153,0;-.4922,-.0878,0;-.1729,.4692,0;6.3873,-18.4344,0;6.3867,-19.0787,0;-.1701,-1.4754,0;-.4925,-.9189,0;.5454,.8901,0;1.1896,.8901,0;2.9937,-19.2532,0;2.9947,-18.2532,0;2.4942,-18.7527,0;1.1167,-16.0071,0;.6165,-15.5073,0;1.1163,-15.0071,0;1.1152,-12.543,0;1.1147,-11.543,0;.6149,-12.0432,0;3.6128,-7.2118,0;3.6132,-8.2118,0;4.113,-7.7115,0;3.6117,-4.7477,0;3.6112,-3.7477,0;4.1115,-4.2474,0;4.8309,-16.9908,0;5.8155,-16.8162,0;5.2359,-16.4112,0;6.9681,-16.8155,0;7.3129,-17.7542,0;7.6098,-17.1124,0;1.894,-1.9458,0;1.1289,-2.5897,0;1.8334,-2.6503,0;.1293,-3.1663,0;-.6381,-2.5252,0;-.575,-3.2295,0;3.0467,1.2617,0;2.1822,1.7642,0;2.8657,1.9452,0;

Duplicates ChEBI27793_s0;ChEBI35309

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27793_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27793_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27793_s0.sdf

Formula	C₄₀H₅₆O
MW	552.88
InChIKey	RVCRIPILOFSMFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	11.63
logP	11.817
PSA	12.53
MR	183.953
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.72125
PM7_Total_Energy_ev	-5962.30235
PM7_Electronic_Energy_ev	-58444.99882
PM7_Dipole_Debye	2.11005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.783
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	675.25
PM7_COSMO_Volue_cubic_ang	796.38
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	7.783
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	2.65931708806206
OPENEYE_Name	(1~{S},6~{R})-2,2,6-trimethyl-1-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23C(CCCC2(O3)C)(C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C
InChI	1/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3
InChI_3D	1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m1/s1
AuxInfo	1/0/N:33,34,32,35,31,36,37,38,39,40,5,6,7,8,22,23,11,12,9,10,13,14,21,4,3,15,24,25,26,16,18,19,17,20,2,1,27,29,30,28,41/E:(6,7)(8,9)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;;w15;s4w13;s9w11;s10w12;w14s15;s2;s21;;s22;s23;s23;s1s24;s16;s25s28;s26s28;s2;s17;s18;s19;s20;s27;s27;s29;s29;s30;s28s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;/rC:4.4926,-17.8872,0;3.9942,-18.7542,0;3.6169,-16.372,0;2.6169,-16.3725,0;2.1142,-10.3105,0;2.6138,-9.4443,0;2.1157,-13.7746,0;2.6122,-5.9802,0;2.6153,-12.9084,0;2.1126,-6.8464,0;2.6146,-11.1763,0;2.1134,-8.5785,0;2.6161,-14.6404,0;2.1118,-5.1144,0;2.1111,-3.3823,0;2.6107,-2.5161,0;2.1165,-15.5067,0;2.1149,-12.0426,0;2.613,-7.7122,0;2.6115,-4.2481,0;4.4908,-19.6222,0;5.496,-19.6232,0;;6.0046,-18.7562,0;0,-1.0052,0;.8675,.5077,0;5.4978,-17.8882,0;1.735,-1.0009,0;.8675,-1.5027,0;1.735,0,0;2.9942,-18.7532,0;1.1165,-15.5071,0;1.1149,-12.043,0;3.613,-7.7118,0;3.6115,-4.2477,0;5.3232,-16.9035,0;7.1405,-17.2848,0;1.5114,-2.2678,0;-.2544,-2.8458,0;2.6144,1.513,0;2.6018,-.5004,0;3.8667,-15.9389,0;2.3671,-16.8056,0;1.6142,-10.3107,0;3.1138,-9.444,0;1.6157,-13.7748,0;3.1122,-5.9799,0;3.1153,-12.9081,0;1.6126,-6.8466,0;3.1146,-11.1761,0;1.6134,-8.5787,0;3.1161,-14.6402,0;1.6118,-5.1146,0;1.6111,-3.3825,0;3.1107,-2.5158,0;4.5767,-20.1147,0;4.0205,-19.7918,0;5.965,-19.7965,0;5.4077,-20.1153,0;-.4922,-.0878,0;-.1729,.4692,0;6.3873,-18.4344,0;6.3867,-19.0787,0;-.1701,-1.4754,0;-.4925,-.9189,0;.5454,.8901,0;1.1896,.8901,0;2.9937,-19.2532,0;2.9947,-18.2532,0;2.4942,-18.7527,0;1.1167,-16.0071,0;.6165,-15.5073,0;1.1163,-15.0071,0;1.1152,-12.543,0;1.1147,-11.543,0;.6149,-12.0432,0;3.6128,-7.2118,0;3.6132,-8.2118,0;4.113,-7.7115,0;3.6117,-4.7477,0;3.6112,-3.7477,0;4.1115,-4.2474,0;4.8309,-16.9908,0;5.8155,-16.8162,0;5.2359,-16.4112,0;6.9681,-16.8155,0;7.3129,-17.7542,0;7.6098,-17.1124,0;1.894,-1.9458,0;1.1289,-2.5897,0;1.8334,-2.6503,0;.1293,-3.1663,0;-.6381,-2.5252,0;-.575,-3.2295,0;3.0467,1.2617,0;2.1822,1.7642,0;2.8657,1.9452,0;
Duplicates	ChEBI27793_s0;ChEBI35309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27793_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27793_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27793_s0.sdf