CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182758 (97738)

Formula C₃₇H₄₉NO₇

MW 619.8

InChIKey GIHSQRKLXKCZNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 45

Number_Rings 9

Number_Bonds 102

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 4.5183

PSA 124.54

MR 170.515

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.508

PM7_Total_Energy_ev -7458.95998

PM7_Electronic_Energy_ev -86051.56528

PM7_Dipole_Debye 3.93245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.331

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 562.89

PM7_COSMO_Volue_cubic_ang 751.11

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 8.331

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 2.437284279558991

OPENEYE_Name (2~{S},3~{R},6~{S},8~{S},9~{R},10~{R},12~{S},13~{S},16~{S},22~{R},26~{R})-9,13-dihydroxy-8-(1-hydroxy-1-methyl-ethyl)-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)O)C)O)C

Canonical_SMILES O[C@@H]1[C@H](O[C@@H]2[C@]3([C@@H]1O3)[C@]1(O)CC[C@@H]3[C@]([C@]1(CC2)C)(C)c1[nH]c2c(c1C3)c1C[C@@H]3[C@@H](C(=O)c1cc2)C(OC3(C)C)(C)C)C(O)(C)C

InChI 1/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3

InChI_3D 1S/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3/t17-,21+,23-,25-,27+,29-,30+,34+,35+,36-,37-/m0/s1

AuxInfo 1/0/N:35,36,33,34,31,32,30,29,1,2,12,13,14,15,11,10,18,4,5,6,17,7,19,3,16,9,21,8,22,20,37,28,27,24,23,26,25,38,39,43,45,44,40,41,42/E:(1,2)(3,4)(5,6)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s3;s2d3;d6;s4;s5;s6;;;s13;s12;s9;s10s16;s11s12;s13;;s20;s21;s8s18;s14s23;s19s20;s15s24s25;s16;s17;s23;s24;s27;s27;s28;s28;;;s22s35s36;s7s8;d9;s19s22;s20s25;s27s28;s21;s26;s37;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s38;s43;s44;s45;/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;2.5,.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;3,0,0;1.809,4.2219,0;-.691,6.82,0;.809,7.686,0;.309,8.5521,0;-.691,8.5521,0;.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;1.309,5.088,0;-.566,3.5724,0;4.0441,-3.1247,0;2.3601,-2.197,0;4.1611,1.5325,0;4.9781,-.2079,0;-1.9934,10.0903,0;-3.2751,9.4926,0;-2.3354,9.1506,0;-.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;-2.6775,8.2109,0;-.25,-.433,0;-1,.866,0;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;3.2034,-.4568,0;1.5151,3.8174,0;-.441,7.253,0;1.242,7.936,0;.7789,8.7231,0;-.6042,9.0445,0;.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;-1.5236,9.9193,0;-2.4633,10.2613,0;-1.8224,10.5602,0;-3.1041,9.9625,0;-3.4461,9.0228,0;-3.745,9.6636,0;-.7845,2.8376,0;.3882,10.5969,0;-.441,5.521,0;-3.1699,8.1241,0;

Duplicates ChEBI182758

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182758.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182758.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182758.sdf

Formula	C₃₇H₄₉NO₇
MW	619.8
InChIKey	GIHSQRKLXKCZNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	45
Number_Rings	9
Number_Bonds	102
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	4.5183
PSA	124.54
MR	170.515
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.508
PM7_Total_Energy_ev	-7458.95998
PM7_Electronic_Energy_ev	-86051.56528
PM7_Dipole_Debye	3.93245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.331
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	562.89
PM7_COSMO_Volue_cubic_ang	751.11
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	8.331
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	2.437284279558991
OPENEYE_Name	(2~{S},3~{R},6~{S},8~{S},9~{R},10~{R},12~{S},13~{S},16~{S},22~{R},26~{R})-9,13-dihydroxy-8-(1-hydroxy-1-methyl-ethyl)-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)O)C)O)C
Canonical_SMILES	O[C@@H]1[C@H](O[C@@H]2[C@]3([C@@H]1O3)[C@]1(O)CC[C@@H]3[C@]([C@]1(CC2)C)(C)c1[nH]c2c(c1C3)c1C[C@@H]3[C@@H](C(=O)c1cc2)C(OC3(C)C)(C)C)C(O)(C)C
InChI	1/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3
InChI_3D	1S/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3/t17-,21+,23-,25-,27+,29-,30+,34+,35+,36-,37-/m0/s1
AuxInfo	1/0/N:35,36,33,34,31,32,30,29,1,2,12,13,14,15,11,10,18,4,5,6,17,7,19,3,16,9,21,8,22,20,37,28,27,24,23,26,25,38,39,43,45,44,40,41,42/E:(1,2)(3,4)(5,6)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s3;s2d3;d6;s4;s5;s6;;;s13;s12;s9;s10s16;s11s12;s13;;s20;s21;s8s18;s14s23;s19s20;s15s24s25;s16;s17;s23;s24;s27;s27;s28;s28;;;s22s35s36;s7s8;d9;s19s22;s20s25;s27s28;s21;s26;s37;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s38;s43;s44;s45;/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;2.5,.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;3,0,0;1.809,4.2219,0;-.691,6.82,0;.809,7.686,0;.309,8.5521,0;-.691,8.5521,0;.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;1.309,5.088,0;-.566,3.5724,0;4.0441,-3.1247,0;2.3601,-2.197,0;4.1611,1.5325,0;4.9781,-.2079,0;-1.9934,10.0903,0;-3.2751,9.4926,0;-2.3354,9.1506,0;-.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;-2.6775,8.2109,0;-.25,-.433,0;-1,.866,0;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;3.2034,-.4568,0;1.5151,3.8174,0;-.441,7.253,0;1.242,7.936,0;.7789,8.7231,0;-.6042,9.0445,0;.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;-1.5236,9.9193,0;-2.4633,10.2613,0;-1.8224,10.5602,0;-3.1041,9.9625,0;-3.4461,9.0228,0;-3.745,9.6636,0;-.7845,2.8376,0;.3882,10.5969,0;-.441,5.521,0;-3.1699,8.1241,0;
Duplicates	ChEBI182758
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182758.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182758.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182758.sdf