CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182938 (97843)

Formula C₃₇H₄₇NO₅

MW 585.78

InChIKey FYYNBFCZCKFSKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 43

Number_Rings 8

Number_Bonds 97

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.63

logP 6.1877

PSA 94.94

MR 170.416

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.56037

PM7_Total_Energy_ev -6841.34901

PM7_Electronic_Energy_ev -76629.50842

PM7_Dipole_Debye 5.67637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 554.6

PM7_COSMO_Volue_cubic_ang 723.33

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 2.329341985661247

OPENEYE_Name (2~{S},3~{R},6~{S},8~{R},9~{R},12~{S},15~{S},21~{S},22~{R})-8-isopropenyl-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol

SMILES c1c2c3c([nH]c2cc4c1C(C5C4=CC(OC5(C)C)(C)C)O)C6(C(C3)CCC7(C6(CCC8C7=CC(C(O8)C(=C)C)O)C)O)C

Canonical_SMILES CC(=C)[C@H]1O[C@H]2CC[C@]3([C@@](C2=C[C@H]1O)(O)CC[C@@H]1[C@]3(C)c2[nH]c3c(c2C1)cc1c(c3)C2=CC(C)(C)OC([C@H]2[C@@H]1O)(C)C)C

InChI 1/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3

InChI_3D 1S/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3/t19-,27+,28-,29+,30+,31+,35+,36+,37+/m0/s1

AuxInfo 1/0/N:13,31,33,34,36,37,35,32,17,16,19,18,15,1,2,10,9,14,25,4,3,5,6,11,12,7,21,23,22,20,24,8,27,30,29,26,28,38,42,41,43,39,40/E:(3,4)(5,6)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;s3;d2s3;d6;;;s4d9;d10;;d13;s6;;;s17;s16;s5;s10;s11s20;s12s16;s14s21;s15s17;s8s25;s9;s12s18;s19s26s28;s22;s14;s26;s27;s27;s29;s30;s30;s7s8;s23s24;s27s30;s20;s21;s28;s1;s2;s9;s10;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s41;s42;s43;/rC:;1,1.7321,0;-.5,.866,0;1.5,.866,0;1,0,0;-1.4781,1.0739,0;0,1.7321,0;-1.5827,2.0685,0;3.2872,1.2459,0;-5.5608,4.0084,0;2.4781,.6581,0;-4.5608,4.0084,0;-7.9713,5.6962,0;-7.2053,6.339,0;-2.3917,.6672,0;-3.0608,4.8744,0;-4.0608,1.4103,0;-4.5608,2.2764,0;-2.5608,4.0084,0;1.6691,-.7431,0;-6.0608,4.8744,0;2.5827,-.3364,0;-4.0608,4.8744,0;-5.5608,5.7405,0;-3.0608,1.4103,0;-2.5608,2.2764,0;4.2007,.8392,0;-4.0608,3.1424,0;-3.0608,3.1424,0;3.4962,-.7431,0;-7.3789,7.3238,0;-3.5608,2.2764,0;4.6241,2.5372,0;5.1983,.7694,0;-1.3108,3.1424,0;4.7551,-1.9588,0;2.5176,-2.194,0;-.6691,2.4752,0;-4.5608,5.7405,0;4.3052,-.1554,0;.8601,-1.3309,0;-7.4014,3.7496,0;-3.5608,4.0084,0;-.25,-.433,0;1.25,2.1651,0;3.2349,1.7432,0;-5.8108,3.5754,0;-8.4412,5.8672,0;-7.8845,5.2038,0;-2.1417,.2342,0;-2.7962,.3733,0;-3.1476,5.3669,0;-2.591,5.0455,0;-3.974,.9179,0;-4.5307,1.2393,0;-4.9438,1.955,0;-4.9438,2.5978,0;-2.1778,4.3298,0;-2.1778,3.687,0;1.9191,-1.1762,0;-6.4438,5.1958,0;2.9872,-.0425,0;-4.5608,4.8744,0;-5.474,6.2329,0;-2.5636,1.4626,0;-6.8865,7.4106,0;-7.8713,7.237,0;-7.4658,7.8162,0;-3.5608,1.7764,0;-3.5608,2.7764,0;-4.0608,2.2764,0;4.1389,2.6581,0;5.1092,2.4162,0;4.745,3.0223,0;5.2332,1.2682,0;5.1634,.2706,0;5.6971,.7345,0;-1.3108,3.6424,0;-1.3108,2.6424,0;-.8108,3.1424,0;5.1024,-1.5991,0;4.4077,-2.3185,0;5.1147,-2.3061,0;2.9322,-2.4736,0;2.1031,-1.9144,0;2.238,-2.6085,0;-.5652,2.9643,0;.9124,-1.8282,0;-7.3146,3.2572,0;-3.8108,4.4414,0;

Duplicates ChEBI182938

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182938.sdf

Formula	C₃₇H₄₇NO₅
MW	585.78
InChIKey	FYYNBFCZCKFSKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	43
Number_Rings	8
Number_Bonds	97
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.63
logP	6.1877
PSA	94.94
MR	170.416
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.56037
PM7_Total_Energy_ev	-6841.34901
PM7_Electronic_Energy_ev	-76629.50842
PM7_Dipole_Debye	5.67637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	554.6
PM7_COSMO_Volue_cubic_ang	723.33
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	2.329341985661247
OPENEYE_Name	(2~{S},3~{R},6~{S},8~{R},9~{R},12~{S},15~{S},21~{S},22~{R})-8-isopropenyl-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol
SMILES	c1c2c3c([nH]c2cc4c1C(C5C4=CC(OC5(C)C)(C)C)O)C6(C(C3)CCC7(C6(CCC8C7=CC(C(O8)C(=C)C)O)C)O)C
Canonical_SMILES	CC(=C)[C@H]1O[C@H]2CC[C@]3([C@@](C2=C[C@H]1O)(O)CC[C@@H]1[C@]3(C)c2[nH]c3c(c2C1)cc1c(c3)C2=CC(C)(C)OC([C@H]2[C@@H]1O)(C)C)C
InChI	1/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3
InChI_3D	1S/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3/t19-,27+,28-,29+,30+,31+,35+,36+,37+/m0/s1
AuxInfo	1/0/N:13,31,33,34,36,37,35,32,17,16,19,18,15,1,2,10,9,14,25,4,3,5,6,11,12,7,21,23,22,20,24,8,27,30,29,26,28,38,42,41,43,39,40/E:(3,4)(5,6)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;s3;d2s3;d6;;;s4d9;d10;;d13;s6;;;s17;s16;s5;s10;s11s20;s12s16;s14s21;s15s17;s8s25;s9;s12s18;s19s26s28;s22;s14;s26;s27;s27;s29;s30;s30;s7s8;s23s24;s27s30;s20;s21;s28;s1;s2;s9;s10;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s41;s42;s43;/rC:;1,1.7321,0;-.5,.866,0;1.5,.866,0;1,0,0;-1.4781,1.0739,0;0,1.7321,0;-1.5827,2.0685,0;3.2872,1.2459,0;-5.5608,4.0084,0;2.4781,.6581,0;-4.5608,4.0084,0;-7.9713,5.6962,0;-7.2053,6.339,0;-2.3917,.6672,0;-3.0608,4.8744,0;-4.0608,1.4103,0;-4.5608,2.2764,0;-2.5608,4.0084,0;1.6691,-.7431,0;-6.0608,4.8744,0;2.5827,-.3364,0;-4.0608,4.8744,0;-5.5608,5.7405,0;-3.0608,1.4103,0;-2.5608,2.2764,0;4.2007,.8392,0;-4.0608,3.1424,0;-3.0608,3.1424,0;3.4962,-.7431,0;-7.3789,7.3238,0;-3.5608,2.2764,0;4.6241,2.5372,0;5.1983,.7694,0;-1.3108,3.1424,0;4.7551,-1.9588,0;2.5176,-2.194,0;-.6691,2.4752,0;-4.5608,5.7405,0;4.3052,-.1554,0;.8601,-1.3309,0;-7.4014,3.7496,0;-3.5608,4.0084,0;-.25,-.433,0;1.25,2.1651,0;3.2349,1.7432,0;-5.8108,3.5754,0;-8.4412,5.8672,0;-7.8845,5.2038,0;-2.1417,.2342,0;-2.7962,.3733,0;-3.1476,5.3669,0;-2.591,5.0455,0;-3.974,.9179,0;-4.5307,1.2393,0;-4.9438,1.955,0;-4.9438,2.5978,0;-2.1778,4.3298,0;-2.1778,3.687,0;1.9191,-1.1762,0;-6.4438,5.1958,0;2.9872,-.0425,0;-4.5608,4.8744,0;-5.474,6.2329,0;-2.5636,1.4626,0;-6.8865,7.4106,0;-7.8713,7.237,0;-7.4658,7.8162,0;-3.5608,1.7764,0;-3.5608,2.7764,0;-4.0608,2.2764,0;4.1389,2.6581,0;5.1092,2.4162,0;4.745,3.0223,0;5.2332,1.2682,0;5.1634,.2706,0;5.6971,.7345,0;-1.3108,3.6424,0;-1.3108,2.6424,0;-.8108,3.1424,0;5.1024,-1.5991,0;4.4077,-2.3185,0;5.1147,-2.3061,0;2.9322,-2.4736,0;2.1031,-1.9144,0;2.238,-2.6085,0;-.5652,2.9643,0;.9124,-1.8282,0;-7.3146,3.2572,0;-3.8108,4.4414,0;
Duplicates	ChEBI182938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182938.sdf