CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182065 (97354)

Formula C₂₄H₃₅NO₄

MW 401.54

InChIKey JFTWBBIGLDALDG-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.1919

PSA 75.63

MR 115.58

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.56369

PM7_Total_Energy_ev -4789.03529

PM7_Electronic_Energy_ev -47359.14505

PM7_Dipole_Debye 6.42352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev 0.391

PM7_COSMO_Area_square_ang 391.44

PM7_COSMO_Volue_cubic_ang 505

PM7_Electron_Affinity_ev -0.391

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 10.022

PM7_Global_Hardness_ev 5.011

PM7_Global_Softness_ev 0.19956096587507482

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -1.25275

PM7_Electrophilicity_ev 2.1297545400119735

OPENEYE_Name (1~{S},2~{R},3~{R},6~{S},7~{R},8~{S},11~{S},14~{S},15~{S},18~{R})-18-hydroxy-8-isobutyl-5,6,15-trimethyl-19-oxa-9-azapentacyclo[13.3.1.0^{2,14}.0^{3,11}.0^{7,11}]nonadec-4-ene-10,12-dione

SMILES C1=C(C(C2C(NC(=O)C23C1C4C(CC3=O)C5(CCC(C4O5)O)C)CC(C)C)C)C

Canonical_SMILES CC(C[C@@H]1NC(=O)[C@@]23[C@H]1[C@H](C)C(=C[C@@H]3[C@@H]1[C@H](CC2=O)[C@]2(O[C@@H]1[C@H](O)CC2)C)C)C

InChI 1/C24H35NO4/c1-11(2)8-16-20-13(4)12(3)9-15-19-14(10-18(27)24(15,20)22(28)25-16)23(5)7-6-17(26)21(19)29-23/h9,11,13-17,19-21,26H,6-8,10H2,1-5H3,(H,25,28)/f/h25H

InChI_3D 1S/C24H35NO4/c1-11(2)8-16-20-13(4)12(3)9-15-19-14(10-18(27)24(15,20)22(28)25-16)23(5)7-6-17(26)21(19)29-23/h9,11,13-17,19-21,26H,6-8,10H2,1-5H3,(H,25,28)/t13-,14+,15-,16+,17-,19+,20+,21-,23+,24-/m1/s1

AuxInfo 1/1/N:21,22,18,19,20,6,7,23,1,5,24,2,9,10,8,15,14,3,11,12,13,4,17,16,25,29,26,27,28/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s6;s1;s2;s5;s8s10;s9;s11;s6s13;s12;s3s4s8s12;s7s10;s2;s9;s17;;;s15;s21s22s23;s4s15;d3;d4;s13s17;s14;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s29;/rC:;-.5,.866,0;2.5,.866,0;2.4781,1.0739,0;3,0,0;2.7379,-2.7413,0;3.4289,-2.0185,0;1,0,0;0,1.7321,0;2.5,-.866,0;1.5,-.866,0;1,1.7321,0;1.191,-1.8171,0;1.7419,-2.6517,0;1.6691,2.4752,0;1.5,.866,0;3.2947,-1.0276,0;-2.25,.866,0;-.9397,2.0741,0;4.7552,-.0635,0;.0321,4.9006,0;-1.3647,4.6794,0;.2534,3.5038,0;-.5557,4.0916,0;2.5827,2.0685,0;3,1.732,0;3.2213,.4048,0;3.0722,-2.0025,0;1.9768,-4.3858,0;-.25,-.433,0;3.383,.3214,0;3.383,-.3214,0;3.1671,-2.9977,0;2.5833,-3.2168,0;3.897,-1.8428,0;3.7044,-2.4358,0;1.5,0,0;.0868,2.2245,0;2.2061,-1.2705,0;1.0027,-.9183,0;.75,1.299,0;.6955,-1.8842,0;1.2738,-2.8273,0;1.9191,2.9082,0;-2.25,.366,0;-2.25,1.366,0;-2.75,.866,0;-1.1107,1.6042,0;-1.4095,2.2451,0;-.7687,2.5439,0;5.0306,-.4808,0;4.4797,.3538,0;5.1725,.212,0;-.3724,5.1945,0;.4366,4.6067,0;.326,5.3051,0;-1.0708,5.0839,0;-1.6586,4.2749,0;-1.7692,4.9733,0;.5472,3.9083,0;-.0405,3.0993,0;-.8496,3.6871,0;3.0157,2.3185,0;1.5812,-4.6917,0;

Duplicates ChEBI182065

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182065.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182065.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182065.sdf

Formula	C₂₄H₃₅NO₄
MW	401.54
InChIKey	JFTWBBIGLDALDG-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.1919
PSA	75.63
MR	115.58
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.56369
PM7_Total_Energy_ev	-4789.03529
PM7_Electronic_Energy_ev	-47359.14505
PM7_Dipole_Debye	6.42352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	0.391
PM7_COSMO_Area_square_ang	391.44
PM7_COSMO_Volue_cubic_ang	505
PM7_Electron_Affinity_ev	-0.391
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	10.022
PM7_Global_Hardness_ev	5.011
PM7_Global_Softness_ev	0.19956096587507482
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-1.25275
PM7_Electrophilicity_ev	2.1297545400119735
OPENEYE_Name	(1~{S},2~{R},3~{R},6~{S},7~{R},8~{S},11~{S},14~{S},15~{S},18~{R})-18-hydroxy-8-isobutyl-5,6,15-trimethyl-19-oxa-9-azapentacyclo[13.3.1.0^{2,14}.0^{3,11}.0^{7,11}]nonadec-4-ene-10,12-dione
SMILES	C1=C(C(C2C(NC(=O)C23C1C4C(CC3=O)C5(CCC(C4O5)O)C)CC(C)C)C)C
Canonical_SMILES	CC(C[C@@H]1NC(=O)[C@@]23[C@H]1[C@H](C)C(=C[C@@H]3[C@@H]1[C@H](CC2=O)[C@]2(O[C@@H]1[C@H](O)CC2)C)C)C
InChI	1/C24H35NO4/c1-11(2)8-16-20-13(4)12(3)9-15-19-14(10-18(27)24(15,20)22(28)25-16)23(5)7-6-17(26)21(19)29-23/h9,11,13-17,19-21,26H,6-8,10H2,1-5H3,(H,25,28)/f/h25H
InChI_3D	1S/C24H35NO4/c1-11(2)8-16-20-13(4)12(3)9-15-19-14(10-18(27)24(15,20)22(28)25-16)23(5)7-6-17(26)21(19)29-23/h9,11,13-17,19-21,26H,6-8,10H2,1-5H3,(H,25,28)/t13-,14+,15-,16+,17-,19+,20+,21-,23+,24-/m1/s1
AuxInfo	1/1/N:21,22,18,19,20,6,7,23,1,5,24,2,9,10,8,15,14,3,11,12,13,4,17,16,25,29,26,27,28/E:(1,2)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s6;s1;s2;s5;s8s10;s9;s11;s6s13;s12;s3s4s8s12;s7s10;s2;s9;s17;;;s15;s21s22s23;s4s15;d3;d4;s13s17;s14;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s29;/rC:;-.5,.866,0;2.5,.866,0;2.4781,1.0739,0;3,0,0;2.7379,-2.7413,0;3.4289,-2.0185,0;1,0,0;0,1.7321,0;2.5,-.866,0;1.5,-.866,0;1,1.7321,0;1.191,-1.8171,0;1.7419,-2.6517,0;1.6691,2.4752,0;1.5,.866,0;3.2947,-1.0276,0;-2.25,.866,0;-.9397,2.0741,0;4.7552,-.0635,0;.0321,4.9006,0;-1.3647,4.6794,0;.2534,3.5038,0;-.5557,4.0916,0;2.5827,2.0685,0;3,1.732,0;3.2213,.4048,0;3.0722,-2.0025,0;1.9768,-4.3858,0;-.25,-.433,0;3.383,.3214,0;3.383,-.3214,0;3.1671,-2.9977,0;2.5833,-3.2168,0;3.897,-1.8428,0;3.7044,-2.4358,0;1.5,0,0;.0868,2.2245,0;2.2061,-1.2705,0;1.0027,-.9183,0;.75,1.299,0;.6955,-1.8842,0;1.2738,-2.8273,0;1.9191,2.9082,0;-2.25,.366,0;-2.25,1.366,0;-2.75,.866,0;-1.1107,1.6042,0;-1.4095,2.2451,0;-.7687,2.5439,0;5.0306,-.4808,0;4.4797,.3538,0;5.1725,.212,0;-.3724,5.1945,0;.4366,4.6067,0;.326,5.3051,0;-1.0708,5.0839,0;-1.6586,4.2749,0;-1.7692,4.9733,0;.5472,3.9083,0;-.0405,3.0993,0;-.8496,3.6871,0;3.0157,2.3185,0;1.5812,-4.6917,0;
Duplicates	ChEBI182065
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182065.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182065.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182065.sdf