CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5858_s0_p0 (2538)

Formula C₂₂H₃₃NO₄

MW 375.51

InChIKey MRVMMDQTZLIFLF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.3806

PSA 59

MR 102.472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.23321

PM7_Total_Energy_ev -4514.12303

PM7_Electronic_Energy_ev -42578.9853

PM7_Dipole_Debye 7.60459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev 0.627

PM7_COSMO_Area_square_ang 356.32

PM7_COSMO_Volue_cubic_ang 465.87

PM7_Electron_Affinity_ev -0.627

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 9.52

PM7_Global_Hardness_ev 4.76

PM7_Global_Softness_ev 0.21008403361344538

PM7_Chemical_Potential_ev -4.133

PM7_Electronigativity_ev 4.133

PM7_Back_Donation_Energy_ev -1.19

PM7_Electrophilicity_ev 1.7942950630252101

OPENEYE_Name (1~{S},2~{S},5~{S},6~{R},9~{S},12~{S},15~{R},16~{S},19~{S})-6-(dimethylamino)-16-hydroxy-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-10-en-14-one

SMILES C1=C2C(CCC3(C2OCC3N(C)C)C)C4(CCC(C5(C4C1OC5=O)C)O)C

Canonical_SMILES CN([C@H]1CO[C@@H]2[C@@]1(C)CC[C@@H]1C2=C[C@H]2[C@H]3[C@@]1(C)CC[C@@H]([C@@]3(C(=O)O2)C)O)C

InChI 1/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3

InChI_3D 1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/t13-,14+,15+,16+,17+,18+,20+,21+,22+/m1/s1

AuxInfo 1/0/N:19,20,18,21,22,4,5,6,7,1,8,2,10,9,13,14,12,11,3,16,17,15,23,27,24,26,25/E:(4,5)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;;s1;s2s4;s2;s9;s8;s5;s3s12s14;s7s10s12;s6s11s13;s15;s16;s17;;;s13s21s22;d3;s3s9;s8s11;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:;-.5,-.866,0;2.809,.085,0;-.5,-2.5981,0;2.5,-2.5981,0;-1.5,-2.5981,0;1.5,-2.5981,0;-3.0827,-.5296,0;1.191,.085,0;0,-1.7321,0;-1.5,-.866,0;1.5,-.866,0;-2.9781,-1.5241,0;3,-1.7321,0;2.5,-.866,0;1,-1.7321,0;-2,-1.7321,0;2,-1.7321,0;.125,-3.2476,0;-3.0286,-3.1478,0;-5.2281,-2.3902,0;-5.2281,-.6581,0;-4.7281,-1.5241,0;3.7601,.394,0;2,.6728,0;-2.1691,-.1229,0;3.766,-1.0893,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-3.5717,-.6336,0;-3.2372,-.0541,0;1.087,.5741,0;.25,-1.299,0;-1.2966,-.4093,0;1.0109,-.7621,0;-3.0304,-2.0214,0;3.383,-2.0534,0;2.433,-1.9821,0;1.567,-1.4821,0;1.75,-2.1651,0;.558,-3.4976,0;-.308,-2.9976,0;-.125,-3.6806,0;-3.4331,-2.8539,0;-2.6241,-3.4417,0;-3.3225,-3.5523,0;-4.7951,-2.6402,0;-5.4781,-2.8232,0;-5.6612,-2.1402,0;-5.6612,-.9081,0;-4.7951,-.4081,0;-5.4781,-.2251,0;4.2359,-1.2603,0;

Duplicates ChEBI5858_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p0.sdf

Formula	C₂₂H₃₃NO₄
MW	375.51
InChIKey	MRVMMDQTZLIFLF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.3806
PSA	59
MR	102.472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.23321
PM7_Total_Energy_ev	-4514.12303
PM7_Electronic_Energy_ev	-42578.9853
PM7_Dipole_Debye	7.60459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	0.627
PM7_COSMO_Area_square_ang	356.32
PM7_COSMO_Volue_cubic_ang	465.87
PM7_Electron_Affinity_ev	-0.627
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	9.52
PM7_Global_Hardness_ev	4.76
PM7_Global_Softness_ev	0.21008403361344538
PM7_Chemical_Potential_ev	-4.133
PM7_Electronigativity_ev	4.133
PM7_Back_Donation_Energy_ev	-1.19
PM7_Electrophilicity_ev	1.7942950630252101
OPENEYE_Name	(1~{S},2~{S},5~{S},6~{R},9~{S},12~{S},15~{R},16~{S},19~{S})-6-(dimethylamino)-16-hydroxy-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-10-en-14-one
SMILES	C1=C2C(CCC3(C2OCC3N(C)C)C)C4(CCC(C5(C4C1OC5=O)C)O)C
Canonical_SMILES	CN([C@H]1CO[C@@H]2[C@@]1(C)CC[C@@H]1C2=C[C@H]2[C@H]3[C@@]1(C)CC[C@@H]([C@@]3(C(=O)O2)C)O)C
InChI	1/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3
InChI_3D	1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/t13-,14+,15+,16+,17+,18+,20+,21+,22+/m1/s1
AuxInfo	1/0/N:19,20,18,21,22,4,5,6,7,1,8,2,10,9,13,14,12,11,3,16,17,15,23,27,24,26,25/E:(4,5)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;;s1;s2s4;s2;s9;s8;s5;s3s12s14;s7s10s12;s6s11s13;s15;s16;s17;;;s13s21s22;d3;s3s9;s8s11;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:;-.5,-.866,0;2.809,.085,0;-.5,-2.5981,0;2.5,-2.5981,0;-1.5,-2.5981,0;1.5,-2.5981,0;-3.0827,-.5296,0;1.191,.085,0;0,-1.7321,0;-1.5,-.866,0;1.5,-.866,0;-2.9781,-1.5241,0;3,-1.7321,0;2.5,-.866,0;1,-1.7321,0;-2,-1.7321,0;2,-1.7321,0;.125,-3.2476,0;-3.0286,-3.1478,0;-5.2281,-2.3902,0;-5.2281,-.6581,0;-4.7281,-1.5241,0;3.7601,.394,0;2,.6728,0;-2.1691,-.1229,0;3.766,-1.0893,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-3.5717,-.6336,0;-3.2372,-.0541,0;1.087,.5741,0;.25,-1.299,0;-1.2966,-.4093,0;1.0109,-.7621,0;-3.0304,-2.0214,0;3.383,-2.0534,0;2.433,-1.9821,0;1.567,-1.4821,0;1.75,-2.1651,0;.558,-3.4976,0;-.308,-2.9976,0;-.125,-3.6806,0;-3.4331,-2.8539,0;-2.6241,-3.4417,0;-3.3225,-3.5523,0;-4.7951,-2.6402,0;-5.4781,-2.8232,0;-5.6612,-2.1402,0;-5.6612,-.9081,0;-4.7951,-.4081,0;-5.4781,-.2251,0;4.2359,-1.2603,0;
Duplicates	ChEBI5858_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p0.sdf