CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182165 (97400)

Formula C₃₇H₄₇NO₆

MW 601.78

InChIKey WKUCFTWHKWDORS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 44

Number_Rings 9

Number_Bonds 99

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 5.3235

PSA 104.31

MR 168.841

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.41548

PM7_Total_Energy_ev -7136.03514

PM7_Electronic_Energy_ev -81691.9642

PM7_Dipole_Debye 3.96268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 554.16

PM7_COSMO_Volue_cubic_ang 723.91

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 2.435061747560512

OPENEYE_Name (2~{S},3~{R},6~{S},8~{R},9~{R},10~{R},12~{S},13~{S},16~{S},22~{R},26~{R})-9,13-dihydroxy-8-isopropenyl-2,3,23,23,25,25-hexamethyl-7,11,24-trioxa-32-azanonacyclo[16.14.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,31}.0^{20,28}.0^{22,26}]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one

SMILES c1cc2c(c3c1C(=O)C4C(C3)C(OC4(C)C)(C)C)c5c([nH]2)C6(C(C5)CCC7(C6(CCC8C79C(O9)C(C(O8)C(=C)C)O)C)O)C

Canonical_SMILES CC(=C)[C@H]1O[C@H]2CC[C@]3([C@@]([C@]42[C@@H]([C@@H]1O)O4)(O)CC[C@@H]1[C@]3(C)c2[nH]c3c(c2C1)c1C[C@@H]2[C@@H](C(=O)c1cc3)C(OC2(C)C)(C)C)C

InChI 1/C37H47NO6/c1-17(2)29-28(40)31-37(43-31)24(42-29)12-13-34(7)35(8)18(11-14-36(34,37)41)15-21-25-20-16-22-26(33(5,6)44-32(22,3)4)27(39)19(20)9-10-23(25)38-30(21)35/h9-10,18,22,24,26,28-29,31,38,40-41H,1,11-16H2,2-8H3

InChI_3D 1S/C37H47NO6/c1-17(2)29-28(40)31-37(43-31)24(42-29)12-13-34(7)35(8)18(11-14-36(34,37)41)15-21-25-20-16-22-26(33(5,6)44-32(22,3)4)27(39)19(20)9-10-23(25)38-30(21)35/h9-10,18,22,24,26,28-29,31,38,40-41H,1,11-16H2,2-8H3/t18-,22+,24-,26-,28+,29+,31+,34+,35+,36-,37-/m0/s1

AuxInfo 1/0/N:10,31,36,37,34,35,33,32,1,2,14,15,16,17,13,12,11,21,4,5,6,20,7,22,3,18,9,24,19,8,23,30,29,26,25,28,27,38,39,43,44,40,41,42/E:(3,4)(5,6)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s3;s2d3;d6;s4;;d10;s5;s6;;;s15;s14;s9;s11;s12s18;s13s14;s15;;s19s23;s8s21;s16s25;s22s23;s17s26s27;s18;s20;s11;s25;s26;s29;s29;s30;s30;s7s8;d9;s19s22;s23s27;s29s30;s24;s28;s1;s2;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s43;s44;/rC:;-.5,.866,0;1,1.7321,0;1,0,0;1.5,.866,0;1.309,2.6831,0;0,1.7321,0;.5,3.2709,0;1.5,-.866,0;-2.3967,8.2513,0;-1.6307,8.8941,0;2.5,.866,0;2.118,3.2709,0;2.309,5.088,0;-1.191,5.954,0;-.691,5.088,0;1.809,5.954,0;2.5,-.866,0;-.691,8.5521,0;3,0,0;1.809,4.2219,0;-.691,6.82,0;.809,7.686,0;.309,8.5521,0;.809,4.2219,0;.309,5.088,0;.309,6.82,0;.809,5.954,0;3.1691,-1.6092,0;3.9781,-.2079,0;-1.8043,9.8789,0;1.309,5.088,0;-.566,3.5724,0;4.0441,-3.1247,0;2.3601,-2.197,0;4.1611,1.5325,0;4.9781,-.2079,0;-.309,2.6831,0;1,-1.7321,0;-1.191,7.686,0;1.309,6.82,0;4.0827,-1.2024,0;.0051,10.2755,0;-.191,5.954,0;-.25,-.433,0;-1,.866,0;-2.8666,8.4223,0;-2.3099,7.7589,0;2.4132,1.3584,0;2.9698,1.037,0;2.5748,3.4743,0;2.368,2.8379,0;2.692,5.4094,0;2.692,4.7666,0;-1.574,5.6326,0;-1.574,6.2754,0;-.6042,4.5956,0;-1.1608,4.917,0;1.7222,6.4464,0;2.2789,6.125,0;2.25,-.433,0;-.6042,9.0445,0;3.2034,-.4568,0;1.5151,3.8174,0;-.441,7.253,0;1.242,7.936,0;.7789,8.7231,0;-1.3119,9.9657,0;-2.2967,9.7921,0;-1.8911,10.3713,0;.876,5.338,0;1.742,4.838,0;1.559,5.521,0;-.133,3.3224,0;-.999,3.8224,0;-.816,3.1394,0;4.4771,-2.8747,0;3.6111,-3.3747,0;4.2941,-3.5577,0;2.654,-2.6015,0;2.0662,-1.7924,0;1.9556,-2.4908,0;3.6638,1.5848,0;4.6583,1.4802,0;4.2133,2.0298,0;4.9781,.2921,0;4.9781,-.7079,0;5.4781,-.2079,0;-.7845,2.8376,0;.3882,10.5969,0;-.441,5.521,0;

Duplicates ChEBI182165

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182165.sdf

Formula	C₃₇H₄₇NO₆
MW	601.78
InChIKey	WKUCFTWHKWDORS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	44
Number_Rings	9
Number_Bonds	99
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	5.3235
PSA	104.31
MR	168.841
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.41548
PM7_Total_Energy_ev	-7136.03514
PM7_Electronic_Energy_ev	-81691.9642
PM7_Dipole_Debye	3.96268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	554.16
PM7_COSMO_Volue_cubic_ang	723.91
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	2.435061747560512
OPENEYE_Name	(2~{S},3~{R},6~{S},8~{R},9~{R},10~{R},12~{S},13~{S},16~{S},22~{R},26~{R})-9,13-dihydroxy-8-isopropenyl-2,3,23,23,25,25-hexamethyl-7,11,24-trioxa-32-azanonacyclo[16.14.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,31}.0^{20,28}.0^{22,26}]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one
SMILES	c1cc2c(c3c1C(=O)C4C(C3)C(OC4(C)C)(C)C)c5c([nH]2)C6(C(C5)CCC7(C6(CCC8C79C(O9)C(C(O8)C(=C)C)O)C)O)C
Canonical_SMILES	CC(=C)[C@H]1O[C@H]2CC[C@]3([C@@]([C@]42[C@@H]([C@@H]1O)O4)(O)CC[C@@H]1[C@]3(C)c2[nH]c3c(c2C1)c1C[C@@H]2[C@@H](C(=O)c1cc3)C(OC2(C)C)(C)C)C
InChI	1/C37H47NO6/c1-17(2)29-28(40)31-37(43-31)24(42-29)12-13-34(7)35(8)18(11-14-36(34,37)41)15-21-25-20-16-22-26(33(5,6)44-32(22,3)4)27(39)19(20)9-10-23(25)38-30(21)35/h9-10,18,22,24,26,28-29,31,38,40-41H,1,11-16H2,2-8H3
InChI_3D	1S/C37H47NO6/c1-17(2)29-28(40)31-37(43-31)24(42-29)12-13-34(7)35(8)18(11-14-36(34,37)41)15-21-25-20-16-22-26(33(5,6)44-32(22,3)4)27(39)19(20)9-10-23(25)38-30(21)35/h9-10,18,22,24,26,28-29,31,38,40-41H,1,11-16H2,2-8H3/t18-,22+,24-,26-,28+,29+,31+,34+,35+,36-,37-/m0/s1
AuxInfo	1/0/N:10,31,36,37,34,35,33,32,1,2,14,15,16,17,13,12,11,21,4,5,6,20,7,22,3,18,9,24,19,8,23,30,29,26,25,28,27,38,39,43,44,40,41,42/E:(3,4)(5,6)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s3;s2d3;d6;s4;;d10;s5;s6;;;s15;s14;s9;s11;s12s18;s13s14;s15;;s19s23;s8s21;s16s25;s22s23;s17s26s27;s18;s20;s11;s25;s26;s29;s29;s30;s30;s7s8;d9;s19s22;s23s27;s29s30;s24;s28;s1;s2;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s43;s44;/rC:;-.5,.866,0;1,1.7321,0;1,0,0;1.5,.866,0;1.309,2.6831,0;0,1.7321,0;.5,3.2709,0;1.5,-.866,0;-2.3967,8.2513,0;-1.6307,8.8941,0;2.5,.866,0;2.118,3.2709,0;2.309,5.088,0;-1.191,5.954,0;-.691,5.088,0;1.809,5.954,0;2.5,-.866,0;-.691,8.5521,0;3,0,0;1.809,4.2219,0;-.691,6.82,0;.809,7.686,0;.309,8.5521,0;.809,4.2219,0;.309,5.088,0;.309,6.82,0;.809,5.954,0;3.1691,-1.6092,0;3.9781,-.2079,0;-1.8043,9.8789,0;1.309,5.088,0;-.566,3.5724,0;4.0441,-3.1247,0;2.3601,-2.197,0;4.1611,1.5325,0;4.9781,-.2079,0;-.309,2.6831,0;1,-1.7321,0;-1.191,7.686,0;1.309,6.82,0;4.0827,-1.2024,0;.0051,10.2755,0;-.191,5.954,0;-.25,-.433,0;-1,.866,0;-2.8666,8.4223,0;-2.3099,7.7589,0;2.4132,1.3584,0;2.9698,1.037,0;2.5748,3.4743,0;2.368,2.8379,0;2.692,5.4094,0;2.692,4.7666,0;-1.574,5.6326,0;-1.574,6.2754,0;-.6042,4.5956,0;-1.1608,4.917,0;1.7222,6.4464,0;2.2789,6.125,0;2.25,-.433,0;-.6042,9.0445,0;3.2034,-.4568,0;1.5151,3.8174,0;-.441,7.253,0;1.242,7.936,0;.7789,8.7231,0;-1.3119,9.9657,0;-2.2967,9.7921,0;-1.8911,10.3713,0;.876,5.338,0;1.742,4.838,0;1.559,5.521,0;-.133,3.3224,0;-.999,3.8224,0;-.816,3.1394,0;4.4771,-2.8747,0;3.6111,-3.3747,0;4.2941,-3.5577,0;2.654,-2.6015,0;2.0662,-1.7924,0;1.9556,-2.4908,0;3.6638,1.5848,0;4.6583,1.4802,0;4.2133,2.0298,0;4.9781,.2921,0;4.9781,-.7079,0;5.4781,-.2079,0;-.7845,2.8376,0;.3882,10.5969,0;-.441,5.521,0;
Duplicates	ChEBI182165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182165.sdf