CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181372 (96947)

Formula C₃₇H₅₁NO₅

MW 589.81

InChIKey HLCKUKPXCBHDAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 8

Unbranched_Chain 2

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 2

XLogP3 0

XLogP 5.42

logP 5.9771

PSA 98.24

MR 172.212

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.22441

PM7_Total_Energy_ev -6894.61046

PM7_Electronic_Energy_ev -79690.11736

PM7_Dipole_Debye 3.11128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.905

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 567.72

PM7_COSMO_Volue_cubic_ang 762.18

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 7.905

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -3.876

PM7_Electronigativity_ev 3.876

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 1.8644050632911393

OPENEYE_Name (1~{S},2~{R},5~{S},7~{S},8~{R},9~{R},11~{S},12~{S},15~{S})-7-(1-hydroxy-1-methyl-ethyl)-1,2-dimethyl-19,20-bis(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol

SMILES c1cc2c(c3c([nH]2)C4(C(C3)CCC5(C4(CCC6C57C(O7)C(C(O6)C(C)(C)O)O)C)O)C)c(c1CC=C(C)C)CC=C(C)C

Canonical_SMILES CC(=CCc1c(CC=C(C)C)ccc2c1c1C[C@H]3[C@@](c1[nH]2)(C)[C@@]1(C)CC[C@H]2[C@]4([C@@]1(CC3)O)O[C@@H]4[C@@H]([C@H](O2)C(O)(C)C)O)C

InChI 1/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3

InChI_3D 1S/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3/t23-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1

AuxInfo 1/0/N:27,28,29,30,33,34,32,31,9,10,35,1,36,2,14,15,16,17,13,11,12,5,18,6,4,7,19,3,21,8,22,20,37,24,23,26,25,38,41,43,42,39,40/E:(1,2)(3,4)(5,6)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s3d5;s2d3;d4;;;d9;d10;s4;;;s15;s14;s13s14;s15;;s20;s21;s8s18;s16s23;s19s20;s17s24s25;s11;s11;s12;s12;s23;s24;;;s5s9;s6s10;s22s33s34;s7s8;s19s22;s20s25;s21;s26;s37;s1;s2;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s38;s41;s42;s43;/rC:;-.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;1.5,.866,0;0,1.7321,0;.5,3.2709,0;2,-1.7321,0;3.5,.866,0;1.5,-2.5981,0;4,1.732,0;2.118,3.2709,0;2.309,5.088,0;-1.191,5.954,0;-.691,5.088,0;1.809,5.954,0;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;.5,-2.5981,0;2,-3.4641,0;3.5,2.5981,0;5,1.732,0;1.309,5.088,0;-.566,3.5724,0;-1.9934,10.0903,0;-3.2751,9.4926,0;1.5,-.866,0;2.5,.866,0;-2.3354,9.1506,0;-.309,2.6831,0;-1.191,7.686,0;1.309,6.82,0;.0051,10.2755,0;-.191,5.954,0;-2.6775,8.2109,0;-.25,-.433,0;-1,.866,0;2.5,-1.7321,0;3.75,.433,0;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;1.5151,3.8174,0;-.441,7.253,0;1.242,7.936,0;.7789,8.7231,0;-.6042,9.0445,0;.5,-2.0981,0;.5,-3.0981,0;0,-2.5981,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;3.067,2.3481,0;3.25,3.0311,0;3.933,2.8481,0;5,2.232,0;5,1.232,0;5.5,1.732,0;.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;-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;1.933,-.616,0;1.067,-1.116,0;2.5,.366,0;2.5,1.366,0;-.7845,2.8376,0;.3882,10.5969,0;-.441,5.521,0;-3.1699,8.1241,0;

Duplicates ChEBI181372

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181372.sdf

Formula	C₃₇H₅₁NO₅
MW	589.81
InChIKey	HLCKUKPXCBHDAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	8
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	5.42
logP	5.9771
PSA	98.24
MR	172.212
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.22441
PM7_Total_Energy_ev	-6894.61046
PM7_Electronic_Energy_ev	-79690.11736
PM7_Dipole_Debye	3.11128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.905
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	567.72
PM7_COSMO_Volue_cubic_ang	762.18
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	7.905
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-3.876
PM7_Electronigativity_ev	3.876
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	1.8644050632911393
OPENEYE_Name	(1~{S},2~{R},5~{S},7~{S},8~{R},9~{R},11~{S},12~{S},15~{S})-7-(1-hydroxy-1-methyl-ethyl)-1,2-dimethyl-19,20-bis(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
SMILES	c1cc2c(c3c([nH]2)C4(C(C3)CCC5(C4(CCC6C57C(O7)C(C(O6)C(C)(C)O)O)C)O)C)c(c1CC=C(C)C)CC=C(C)C
Canonical_SMILES	CC(=CCc1c(CC=C(C)C)ccc2c1c1C[C@H]3[C@@](c1[nH]2)(C)[C@@]1(C)CC[C@H]2[C@]4([C@@]1(CC3)O)O[C@@H]4[C@@H]([C@H](O2)C(O)(C)C)O)C
InChI	1/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3
InChI_3D	1S/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3/t23-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1
AuxInfo	1/0/N:27,28,29,30,33,34,32,31,9,10,35,1,36,2,14,15,16,17,13,11,12,5,18,6,4,7,19,3,21,8,22,20,37,24,23,26,25,38,41,43,42,39,40/E:(1,2)(3,4)(5,6)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s3d5;s2d3;d4;;;d9;d10;s4;;;s15;s14;s13s14;s15;;s20;s21;s8s18;s16s23;s19s20;s17s24s25;s11;s11;s12;s12;s23;s24;;;s5s9;s6s10;s22s33s34;s7s8;s19s22;s20s25;s21;s26;s37;s1;s2;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s38;s41;s42;s43;/rC:;-.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;1.5,.866,0;0,1.7321,0;.5,3.2709,0;2,-1.7321,0;3.5,.866,0;1.5,-2.5981,0;4,1.732,0;2.118,3.2709,0;2.309,5.088,0;-1.191,5.954,0;-.691,5.088,0;1.809,5.954,0;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;.5,-2.5981,0;2,-3.4641,0;3.5,2.5981,0;5,1.732,0;1.309,5.088,0;-.566,3.5724,0;-1.9934,10.0903,0;-3.2751,9.4926,0;1.5,-.866,0;2.5,.866,0;-2.3354,9.1506,0;-.309,2.6831,0;-1.191,7.686,0;1.309,6.82,0;.0051,10.2755,0;-.191,5.954,0;-2.6775,8.2109,0;-.25,-.433,0;-1,.866,0;2.5,-1.7321,0;3.75,.433,0;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;1.5151,3.8174,0;-.441,7.253,0;1.242,7.936,0;.7789,8.7231,0;-.6042,9.0445,0;.5,-2.0981,0;.5,-3.0981,0;0,-2.5981,0;1.567,-3.7141,0;2.433,-3.2141,0;2.25,-3.8971,0;3.067,2.3481,0;3.25,3.0311,0;3.933,2.8481,0;5,2.232,0;5,1.232,0;5.5,1.732,0;.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;-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;1.933,-.616,0;1.067,-1.116,0;2.5,.366,0;2.5,1.366,0;-.7845,2.8376,0;.3882,10.5969,0;-.441,5.521,0;-3.1699,8.1241,0;
Duplicates	ChEBI181372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181372.sdf