CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187341_m1 (101769)

Formula C₄₀H₅₅O₇S

MW 679.93

InChIKey SULXBRKKQHUZMV-DGIBREGMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 104

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 105

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.04

logP 9.3969

PSA 132.67

MR 199.538

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.5497

PM7_Total_Energy_ev -7900.12063

PM7_Electronic_Energy_ev -76093.88958

PM7_Dipole_Debye 66.40605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.187

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 745.86

PM7_COSMO_Volue_cubic_ang 885.93

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 6.187

PM7_Energy_Gap_ev 6.295

PM7_Global_Hardness_ev 3.1475

PM7_Global_Softness_ev 0.3177124702144559

PM7_Chemical_Potential_ev -3.0395

PM7_Electronigativity_ev 3.0395

PM7_Back_Donation_Energy_ev -0.786875

PM7_Electrophilicity_ev 1.4676028991262906

OPENEYE_Name [(1~{R},6~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(4~{R},5~{R})-4,5-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-3,5,5-trimethyl-cyclohex-3-en-1-yl] sulfate

SMILES C1(=C(CC(C(C1(C)C)O)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(CC(C(C2(C)C)O)OS(=O)(=O)[O-])C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C[C@H]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H]([C@@H](C1(C)C)O)OS(=O)(=O)O)C

InChI 1/C40H56O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(42)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(47-48(44,45)46)38(43)40(34,9)10/h11-24,35-38,41-43H,25-26H2,1-10H3,(H,44,45,46)/p-1/fC40H55O7S/q-1

InChI_3D 1S/C40H56O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(42)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(47-48(44,45)46)38(43)40(34,9)10/h11-24,35-38,41-43H,25-26H2,1-10H3,(H,44,45,46)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1

AuxInfo 1/1/N:35,36,33,34,31,32,37,38,39,40,9,10,11,12,15,16,13,14,17,18,7,8,5,6,23,24,21,22,19,20,3,4,1,2,25,26,27,28,29,30,44,45,46,41,42,43,47,48/E:(7,8)(9,10)(44,45,46)/F:m/E:m/CRV:48.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;w5;w6;;w9;;;w11;w12;s9;s10;s11;s12;s7w17;s8w18;s13w15;s14w16;s3;s4;s23;s24;s25;s26;s1s27;s2s28;s3;s4;s19;s20;s21;s22;s29;s29;s30;s30;;;;s25;s27;s28;s26;s41d42d43s47;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s26;s27;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;s44;s45;s46;/rC:-1.735,0,0;-13.4093,-11.767,0;-.8675,-.4975,0;-13.4093,-12.767,0;-3.2493,-.8772,0;-11.895,-10.8898,0;-4.116,-.3785,0;-11.0283,-11.3885,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-10.163,-10.8872,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;;-14.2724,-13.272,0;0,1.0052,0;-15.1444,-12.772,0;-.8675,1.5129,0;-15.1532,-11.7668,0;-1.735,1.0052,0;-14.2813,-11.2669,0;-.8675,-1.4975,0;-12.5418,-13.2645,0;-5.8481,-.381,0;-9.2962,-11.386,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-2.7195,.8296,0;-2.0807,1.9435,0;-13.6392,-10.5002,0;-15.4048,-9.9251,0;-18.8418,-12.146,0;-18.0227,-13.2989,0;-17.6889,-11.327,0;.605,2.6473,0;-1.995,2.8513,0;-15.4961,-10.8275,0;-16.8698,-12.4799,0;-17.8558,-12.3129,0;-3.2485,-1.3772,0;-11.8957,-10.3898,0;-4.1167,.1215,0;-11.0275,-11.8885,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;.4925,.0863,0;.1701,-.4702,0;-14.5923,-13.6563,0;-13.9492,-13.6535,0;.4922,.9174,0;-15.3131,-13.2426,0;-.5454,1.8953,0;-15.6452,-11.8561,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.7905,-13.6982,0;-12.2931,-12.8307,0;-12.1081,-13.5132,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;-8.8628,-11.6354,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.6115,2.1164,0;-2.5499,1.7707,0;-2.2536,2.4127,0;-13.2559,-10.8213,0;-14.0225,-10.1792,0;-13.3182,-10.1169,0;-15.0214,-9.6041,0;-15.7881,-10.2461,0;-15.7258,-9.5418,0;1.0977,2.7322,0;-1.8249,3.3214,0;-15.9886,-10.7411,0;

Duplicates ChEBI187341_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187341_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187341_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187341_m1.sdf

Formula	C₄₀H₅₅O₇S
MW	679.93
InChIKey	SULXBRKKQHUZMV-DGIBREGMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	104
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	105
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.04
logP	9.3969
PSA	132.67
MR	199.538
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.5497
PM7_Total_Energy_ev	-7900.12063
PM7_Electronic_Energy_ev	-76093.88958
PM7_Dipole_Debye	66.40605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.187
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	745.86
PM7_COSMO_Volue_cubic_ang	885.93
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	6.187
PM7_Energy_Gap_ev	6.295
PM7_Global_Hardness_ev	3.1475
PM7_Global_Softness_ev	0.3177124702144559
PM7_Chemical_Potential_ev	-3.0395
PM7_Electronigativity_ev	3.0395
PM7_Back_Donation_Energy_ev	-0.786875
PM7_Electrophilicity_ev	1.4676028991262906
OPENEYE_Name	[(1~{R},6~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(4~{R},5~{R})-4,5-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-3,5,5-trimethyl-cyclohex-3-en-1-yl] sulfate
SMILES	C1(=C(CC(C(C1(C)C)O)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(CC(C(C2(C)C)O)OS(=O)(=O)[O-])C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C[C@H]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H]([C@@H](C1(C)C)O)OS(=O)(=O)O)C
InChI	1/C40H56O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(42)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(47-48(44,45)46)38(43)40(34,9)10/h11-24,35-38,41-43H,25-26H2,1-10H3,(H,44,45,46)/p-1/fC40H55O7S/q-1
InChI_3D	1S/C40H56O7S/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(42)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(47-48(44,45)46)38(43)40(34,9)10/h11-24,35-38,41-43H,25-26H2,1-10H3,(H,44,45,46)/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1
AuxInfo	1/1/N:35,36,33,34,31,32,37,38,39,40,9,10,11,12,15,16,13,14,17,18,7,8,5,6,23,24,21,22,19,20,3,4,1,2,25,26,27,28,29,30,44,45,46,41,42,43,47,48/E:(7,8)(9,10)(44,45,46)/F:m/E:m/CRV:48.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;w5;w6;;w9;;;w11;w12;s9;s10;s11;s12;s7w17;s8w18;s13w15;s14w16;s3;s4;s23;s24;s25;s26;s1s27;s2s28;s3;s4;s19;s20;s21;s22;s29;s29;s30;s30;;;;s25;s27;s28;s26;s41d42d43s47;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s26;s27;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;s44;s45;s46;/rC:-1.735,0,0;-13.4093,-11.767,0;-.8675,-.4975,0;-13.4093,-12.767,0;-3.2493,-.8772,0;-11.895,-10.8898,0;-4.116,-.3785,0;-11.0283,-11.3885,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-10.163,-10.8872,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;;-14.2724,-13.272,0;0,1.0052,0;-15.1444,-12.772,0;-.8675,1.5129,0;-15.1532,-11.7668,0;-1.735,1.0052,0;-14.2813,-11.2669,0;-.8675,-1.4975,0;-12.5418,-13.2645,0;-5.8481,-.381,0;-9.2962,-11.386,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-2.7195,.8296,0;-2.0807,1.9435,0;-13.6392,-10.5002,0;-15.4048,-9.9251,0;-18.8418,-12.146,0;-18.0227,-13.2989,0;-17.6889,-11.327,0;.605,2.6473,0;-1.995,2.8513,0;-15.4961,-10.8275,0;-16.8698,-12.4799,0;-17.8558,-12.3129,0;-3.2485,-1.3772,0;-11.8957,-10.3898,0;-4.1167,.1215,0;-11.0275,-11.8885,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;.4925,.0863,0;.1701,-.4702,0;-14.5923,-13.6563,0;-13.9492,-13.6535,0;.4922,.9174,0;-15.3131,-13.2426,0;-.5454,1.8953,0;-15.6452,-11.8561,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.7905,-13.6982,0;-12.2931,-12.8307,0;-12.1081,-13.5132,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;-8.8628,-11.6354,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.6115,2.1164,0;-2.5499,1.7707,0;-2.2536,2.4127,0;-13.2559,-10.8213,0;-14.0225,-10.1792,0;-13.3182,-10.1169,0;-15.0214,-9.6041,0;-15.7881,-10.2461,0;-15.7258,-9.5418,0;1.0977,2.7322,0;-1.8249,3.3214,0;-15.9886,-10.7411,0;
Duplicates	ChEBI187341_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187341_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187341_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187341_m1.sdf