CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5859_p0 (2540)

Formula C₂₂H₃₁NO₆

MW 405.49

InChIKey VSTATNJCZCHFTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 7

Number_Bonds 66

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 0.9298

PSA 80.76

MR 100.964

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.49647

PM7_Total_Energy_ev -5077.66451

PM7_Electronic_Energy_ev -48802.13807

PM7_Dipole_Debye 10.30942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev 0.891

PM7_COSMO_Area_square_ang 356.86

PM7_COSMO_Volue_cubic_ang 471.31

PM7_Electron_Affinity_ev -0.891

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 10.009

PM7_Global_Hardness_ev 5.0045

PM7_Global_Softness_ev 0.1998201618543311

PM7_Chemical_Potential_ev -4.1135

PM7_Electronigativity_ev 4.1135

PM7_Back_Donation_Energy_ev -1.251125

PM7_Electrophilicity_ev 1.690566714956539

OPENEYE_Name (1~{R},2~{S},5~{S},6~{R},9~{R},10~{S},12~{S},13~{S},16~{R},17~{S},22~{R})-6-(dimethylamino)-17-hydroxy-5,16-dimethyl-8,11,14,18-tetraoxaheptacyclo[15.2.2.1^{1,13}.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,22}]docosan-15-one

SMILES C1(=O)C2(C3C(O1)C4C5(O4)C(C36CCC2(OC6)O)CCC7(C5OCC7N(C)C)C)C

Canonical_SMILES CN([C@H]1CO[C@@H]2[C@@]1(C)CC[C@@H]1[C@@]32O[C@H]3[C@@H]2[C@@H]3[C@@]41CC[C@](OC4)([C@@]3(C(=O)O2)C)O)C

InChI 1/C22H31NO6/c1-18-6-5-11-20-7-8-21(25,27-10-20)19(2)14(20)13(28-17(19)24)15-22(11,29-15)16(18)26-9-12(18)23(3)4/h11-16,25H,5-10H2,1-4H3

InChI_3D 1S/C22H31NO6/c1-18-6-5-11-20-7-8-21(25,27-10-20)19(2)14(20)13(28-17(19)24)15-22(11,29-15)16(18)26-9-12(18)23(3)4/h11-16,25H,5-10H2,1-4H3/t11-,12-,13-,14-,15-,16+,18-,19-,20-,21-,22+/m0/s1

AuxInfo 1/0/N:20,19,21,22,2,4,3,5,6,7,8,10,11,9,12,13,1,16,14,15,18,17,23,24,29,26,27,25,28/E:(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s2;;s6;s9;s11;;s1s9;s3s7s8s9;s4s10s13;s8s12s13;s5s14;s14;s16;;;s10s21s22;d1;s1s11;s6s13;s7s18;s12s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;/rC:;3.1361,1.3132,0;1.5181,.1376,0;3.9451,1.9009,0;.7091,-.4502,0;4.0097,4.5046,0;-1.9271,-.2245,0;2.2226,1.7199,0;.5,1.5388,0;4.5097,3.6386,0;.3955,2.5334,0;1.2045,3.1211,0;2.927,3.3022,0;-.309,.9511,0;1.4135,1.1321,0;3.8406,2.8955,0;2.118,2.7144,0;-.2045,-.0435,0;-1.2226,1.3578,0;5.5049,2.3547,0;5.821,5.6617,0;6.8391,4.2605,0;5.9255,4.6672,0;-.5878,-.809,0;1.309,2.9401,0;3.0316,4.2967,0;-1.0135,-.6312,0;2.0135,3.7089,0;.6045,.5443,0;3.4958,.9658,0;2.8565,.8986,0;1.9987,.2754,0;1.7373,-.3118,0;4.4258,2.0388,0;4.1643,1.4515,0;1.0687,-.7975,0;.4295,-.8647,0;3.8552,4.9802,0;4.4665,4.708,0;-2.048,-.7097,0;-2.4258,-.1896,0;1.7658,1.9233,0;.0432,1.7422,0;4.8443,3.267,0;-.0613,2.7367,0;.9106,3.5257,0;2.9793,2.8049,0;-1.4259,.901,0;-1.0192,1.8146,0;-1.6793,1.5612,0;5.6595,2.8302,0;5.9805,2.2002,0;5.3504,1.8792,0;5.3237,5.6095,0;6.3182,5.714,0;5.7687,6.159,0;6.6357,3.8037,0;7.0424,4.7173,0;7.2958,4.0571,0;1.0613,.341,0;

Duplicates ChEBI5859_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5859_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5859_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5859_p0.sdf

Formula	C₂₂H₃₁NO₆
MW	405.49
InChIKey	VSTATNJCZCHFTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	7
Number_Bonds	66
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	0.9298
PSA	80.76
MR	100.964
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.49647
PM7_Total_Energy_ev	-5077.66451
PM7_Electronic_Energy_ev	-48802.13807
PM7_Dipole_Debye	10.30942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	0.891
PM7_COSMO_Area_square_ang	356.86
PM7_COSMO_Volue_cubic_ang	471.31
PM7_Electron_Affinity_ev	-0.891
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	10.009
PM7_Global_Hardness_ev	5.0045
PM7_Global_Softness_ev	0.1998201618543311
PM7_Chemical_Potential_ev	-4.1135
PM7_Electronigativity_ev	4.1135
PM7_Back_Donation_Energy_ev	-1.251125
PM7_Electrophilicity_ev	1.690566714956539
OPENEYE_Name	(1~{R},2~{S},5~{S},6~{R},9~{R},10~{S},12~{S},13~{S},16~{R},17~{S},22~{R})-6-(dimethylamino)-17-hydroxy-5,16-dimethyl-8,11,14,18-tetraoxaheptacyclo[15.2.2.1^{1,13}.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,22}]docosan-15-one
SMILES	C1(=O)C2(C3C(O1)C4C5(O4)C(C36CCC2(OC6)O)CCC7(C5OCC7N(C)C)C)C
Canonical_SMILES	CN([C@H]1CO[C@@H]2[C@@]1(C)CC[C@@H]1[C@@]32O[C@H]3[C@@H]2[C@@H]3[C@@]41CC[C@](OC4)([C@@]3(C(=O)O2)C)O)C
InChI	1/C22H31NO6/c1-18-6-5-11-20-7-8-21(25,27-10-20)19(2)14(20)13(28-17(19)24)15-22(11,29-15)16(18)26-9-12(18)23(3)4/h11-16,25H,5-10H2,1-4H3
InChI_3D	1S/C22H31NO6/c1-18-6-5-11-20-7-8-21(25,27-10-20)19(2)14(20)13(28-17(19)24)15-22(11,29-15)16(18)26-9-12(18)23(3)4/h11-16,25H,5-10H2,1-4H3/t11-,12-,13-,14-,15-,16+,18-,19-,20-,21-,22+/m0/s1
AuxInfo	1/0/N:20,19,21,22,2,4,3,5,6,7,8,10,11,9,12,13,1,16,14,15,18,17,23,24,29,26,27,25,28/E:(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s2;;s6;s9;s11;;s1s9;s3s7s8s9;s4s10s13;s8s12s13;s5s14;s14;s16;;;s10s21s22;d1;s1s11;s6s13;s7s18;s12s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s29;/rC:;3.1361,1.3132,0;1.5181,.1376,0;3.9451,1.9009,0;.7091,-.4502,0;4.0097,4.5046,0;-1.9271,-.2245,0;2.2226,1.7199,0;.5,1.5388,0;4.5097,3.6386,0;.3955,2.5334,0;1.2045,3.1211,0;2.927,3.3022,0;-.309,.9511,0;1.4135,1.1321,0;3.8406,2.8955,0;2.118,2.7144,0;-.2045,-.0435,0;-1.2226,1.3578,0;5.5049,2.3547,0;5.821,5.6617,0;6.8391,4.2605,0;5.9255,4.6672,0;-.5878,-.809,0;1.309,2.9401,0;3.0316,4.2967,0;-1.0135,-.6312,0;2.0135,3.7089,0;.6045,.5443,0;3.4958,.9658,0;2.8565,.8986,0;1.9987,.2754,0;1.7373,-.3118,0;4.4258,2.0388,0;4.1643,1.4515,0;1.0687,-.7975,0;.4295,-.8647,0;3.8552,4.9802,0;4.4665,4.708,0;-2.048,-.7097,0;-2.4258,-.1896,0;1.7658,1.9233,0;.0432,1.7422,0;4.8443,3.267,0;-.0613,2.7367,0;.9106,3.5257,0;2.9793,2.8049,0;-1.4259,.901,0;-1.0192,1.8146,0;-1.6793,1.5612,0;5.6595,2.8302,0;5.9805,2.2002,0;5.3504,1.8792,0;5.3237,5.6095,0;6.3182,5.714,0;5.7687,6.159,0;6.6357,3.8037,0;7.0424,4.7173,0;7.2958,4.0571,0;1.0613,.341,0;
Duplicates	ChEBI5859_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5859_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5859_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5859_p0.sdf