CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181404 (96961)

Formula C₃₈H₅₃NO₅

MW 603.84

InChIKey LUBQWHCYCGWUJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 44

Number_Rings 8

Number_Bonds 104

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 6.6622

PSA 91.78

MR 174.853

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.78877

PM7_Total_Energy_ev -7046.9532

PM7_Electronic_Energy_ev -82849.29547

PM7_Dipole_Debye 8.61287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 566.48

PM7_COSMO_Volue_cubic_ang 758.44

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.2595

PM7_Electronigativity_ev 4.2595

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.3033312492065505

OPENEYE_Name (2~{S},3~{S},6~{S},8~{S},10~{R},11~{R},12~{R},15~{S},21~{R},25~{R})-10-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-2,3,11,22,22,24,24-heptamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18(30),19(27),28-tetraen-26-one

SMILES c1cc2c(c3c1C(=O)C4C(C3)C(OC4(C)C)(C)C)c5c([nH]2)C6(C(C5)CCC7C6(CCC8C7(C(CC(O8)C(C)(C)O)O)C)C)C

Canonical_SMILES O[C@@H]1C[C@H](O[C@@H]2[C@]1(C)[C@@H]1CC[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/C38H53NO5/c1-33(2,42)28-18-26(40)37(8)25-13-10-19-16-22-29-21-17-23-30(35(5,6)44-34(23,3)4)31(41)20(21)11-12-24(29)39-32(22)38(19,9)36(25,7)15-14-27(37)43-28/h11-12,19,23,25-28,30,39-40,42H,10,13-18H2,1-9H3

InChI_3D 1S/C38H53NO5/c1-33(2,42)28-18-26(40)37(8)25-13-10-19-16-22-29-21-17-23-30(35(5,6)44-34(23,3)4)31(41)20(21)11-12-24(29)39-32(22)38(19,9)36(25,7)15-14-27(37)43-28/h11-12,19,23,25-28,30,39-40,42H,10,13-18H2,1-9H3/t19-,23+,25+,26+,27-,28-,30-,36-,37+,38+/m0/s1

AuxInfo 1/0/N:36,37,34,35,32,33,30,31,29,12,1,2,13,14,15,11,10,16,19,4,5,6,18,7,20,22,21,23,3,17,9,8,38,28,27,25,26,24,39,43,40,44,41,42/E:(1,2)(3,4)(5,6)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s3;s2d3;d6;s4;s5;s6;;s12;;s14;;s9;s10s17;s11s12;s13;s14;s16;s16;s8s19;s15s20s24;s20s21s22;s17;s18;s24;s25;s26;s27;s27;s28;s28;;;s23s36s37;s7s8;d9;s21s23;s27s28;s22;s38;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s39;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;2.5,-.866,0;2.118,-3.2709,0;2.309,-5.088,0;1.809,-5.954,0;-1.191,-5.954,0;-.691,-5.088,0;.309,-8.5521,0;2.5,.866,0;3,0,0;1.809,-4.2219,0;.809,-5.954,0;-.691,-6.82,0;.809,-7.6861,0;-.691,-8.5521,0;.809,-4.2219,0;.309,-5.088,0;.309,-6.82,0;3.1691,1.6092,0;3.9781,.2079,0;1.3968,-3.4129,0;-.566,-3.5724,0;-.191,-7.6861,0;2.3601,2.197,0;4.0441,3.1247,0;4.9781,.2079,0;4.1611,-1.5325,0;-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,-7.6861,0;4.0827,1.2024,0;2.1496,-8.8109,0;-2.6775,-8.2109,0;-.25,.433,0;-1,-.866,0;2.9698,-1.037,0;2.4132,-1.3584,0;2.368,-2.8379,0;2.5748,-3.4743,0;2.692,-4.7666,0;2.692,-5.4094,0;2.2789,-6.125,0;1.7222,-6.4464,0;-1.574,-6.2754,0;-1.574,-5.6326,0;-1.1608,-4.917,0;-.6042,-4.5956,0;.7789,-8.7231,0;.2222,-9.0445,0;2.25,.433,0;3.2034,.4568,0;1.559,-4.655,0;.309,-5.954,0;-.441,-6.387,0;1.192,-7.3647,0;-.6042,-9.0445,0;.9923,-3.119,0;1.8013,-3.7068,0;1.6907,-3.0084,0;-.133,-3.3224,0;-.999,-3.8224,0;-.816,-3.1394,0;.242,-7.9361,0;-.624,-7.4361,0;-.441,-8.1191,0;2.654,2.6015,0;2.0662,1.7924,0;1.9556,2.4908,0;4.4771,2.8747,0;3.6111,3.3747,0;4.2941,3.5577,0;4.9781,.7079,0;4.9781,-.2921,0;5.4781,.2079,0;4.6583,-1.4802,0;3.6638,-1.5848,0;4.2133,-2.0298,0;-2.4633,-10.2613,0;-1.5236,-9.9193,0;-1.8224,-10.5602,0;-3.4461,-9.0228,0;-3.1041,-9.9625,0;-3.745,-9.6636,0;-.7845,-2.8376,0;2.6194,-8.6399,0;-3.1699,-8.1241,0;

Duplicates ChEBI181404

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181404.sdf

Formula	C₃₈H₅₃NO₅
MW	603.84
InChIKey	LUBQWHCYCGWUJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	44
Number_Rings	8
Number_Bonds	104
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	6.6622
PSA	91.78
MR	174.853
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.78877
PM7_Total_Energy_ev	-7046.9532
PM7_Electronic_Energy_ev	-82849.29547
PM7_Dipole_Debye	8.61287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	566.48
PM7_COSMO_Volue_cubic_ang	758.44
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.2595
PM7_Electronigativity_ev	4.2595
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.3033312492065505
OPENEYE_Name	(2~{S},3~{S},6~{S},8~{S},10~{R},11~{R},12~{R},15~{S},21~{R},25~{R})-10-hydroxy-8-(1-hydroxy-1-methyl-ethyl)-2,3,11,22,22,24,24-heptamethyl-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18(30),19(27),28-tetraen-26-one
SMILES	c1cc2c(c3c1C(=O)C4C(C3)C(OC4(C)C)(C)C)c5c([nH]2)C6(C(C5)CCC7C6(CCC8C7(C(CC(O8)C(C)(C)O)O)C)C)C
Canonical_SMILES	O[C@@H]1C[C@H](O[C@@H]2[C@]1(C)[C@@H]1CC[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/C38H53NO5/c1-33(2,42)28-18-26(40)37(8)25-13-10-19-16-22-29-21-17-23-30(35(5,6)44-34(23,3)4)31(41)20(21)11-12-24(29)39-32(22)38(19,9)36(25,7)15-14-27(37)43-28/h11-12,19,23,25-28,30,39-40,42H,10,13-18H2,1-9H3
InChI_3D	1S/C38H53NO5/c1-33(2,42)28-18-26(40)37(8)25-13-10-19-16-22-29-21-17-23-30(35(5,6)44-34(23,3)4)31(41)20(21)11-12-24(29)39-32(22)38(19,9)36(25,7)15-14-27(37)43-28/h11-12,19,23,25-28,30,39-40,42H,10,13-18H2,1-9H3/t19-,23+,25+,26+,27-,28-,30-,36-,37+,38+/m0/s1
AuxInfo	1/0/N:36,37,34,35,32,33,30,31,29,12,1,2,13,14,15,11,10,16,19,4,5,6,18,7,20,22,21,23,3,17,9,8,38,28,27,25,26,24,39,43,40,44,41,42/E:(1,2)(3,4)(5,6)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s3;s2d3;d6;s4;s5;s6;;s12;;s14;;s9;s10s17;s11s12;s13;s14;s16;s16;s8s19;s15s20s24;s20s21s22;s17;s18;s24;s25;s26;s27;s27;s28;s28;;;s23s36s37;s7s8;d9;s21s23;s27s28;s22;s38;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s39;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;2.5,-.866,0;2.118,-3.2709,0;2.309,-5.088,0;1.809,-5.954,0;-1.191,-5.954,0;-.691,-5.088,0;.309,-8.5521,0;2.5,.866,0;3,0,0;1.809,-4.2219,0;.809,-5.954,0;-.691,-6.82,0;.809,-7.6861,0;-.691,-8.5521,0;.809,-4.2219,0;.309,-5.088,0;.309,-6.82,0;3.1691,1.6092,0;3.9781,.2079,0;1.3968,-3.4129,0;-.566,-3.5724,0;-.191,-7.6861,0;2.3601,2.197,0;4.0441,3.1247,0;4.9781,.2079,0;4.1611,-1.5325,0;-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,-7.6861,0;4.0827,1.2024,0;2.1496,-8.8109,0;-2.6775,-8.2109,0;-.25,.433,0;-1,-.866,0;2.9698,-1.037,0;2.4132,-1.3584,0;2.368,-2.8379,0;2.5748,-3.4743,0;2.692,-4.7666,0;2.692,-5.4094,0;2.2789,-6.125,0;1.7222,-6.4464,0;-1.574,-6.2754,0;-1.574,-5.6326,0;-1.1608,-4.917,0;-.6042,-4.5956,0;.7789,-8.7231,0;.2222,-9.0445,0;2.25,.433,0;3.2034,.4568,0;1.559,-4.655,0;.309,-5.954,0;-.441,-6.387,0;1.192,-7.3647,0;-.6042,-9.0445,0;.9923,-3.119,0;1.8013,-3.7068,0;1.6907,-3.0084,0;-.133,-3.3224,0;-.999,-3.8224,0;-.816,-3.1394,0;.242,-7.9361,0;-.624,-7.4361,0;-.441,-8.1191,0;2.654,2.6015,0;2.0662,1.7924,0;1.9556,2.4908,0;4.4771,2.8747,0;3.6111,3.3747,0;4.2941,3.5577,0;4.9781,.7079,0;4.9781,-.2921,0;5.4781,.2079,0;4.6583,-1.4802,0;3.6638,-1.5848,0;4.2133,-2.0298,0;-2.4633,-10.2613,0;-1.5236,-9.9193,0;-1.8224,-10.5602,0;-3.4461,-9.0228,0;-3.1041,-9.9625,0;-3.745,-9.6636,0;-.7845,-2.8376,0;2.6194,-8.6399,0;-3.1699,-8.1241,0;
Duplicates	ChEBI181404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181404.sdf