CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9235_p7 (4182)

Formula C₂₄H₃₄NO₄

MW 400.54

InChIKey ZPELMDXCJZDIBP-MVTKPICXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 7

Number_Bonds 69

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.636

PSA 49.2

MR 112.659

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.32302

PM7_Total_Energy_ev -4768.01291

PM7_Electronic_Energy_ev -48943.46861

PM7_Dipole_Debye 8.75686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.439

PM7_LUMO_Energy_ev -3.122

PM7_COSMO_Area_square_ang 367.28

PM7_COSMO_Volue_cubic_ang 482.46

PM7_Electron_Affinity_ev 3.122

PM7_Ionization_Energy_ev 12.439

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -7.7805

PM7_Electronigativity_ev 7.7805

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 6.497389744552968

OPENEYE_Name [(1~{R},2~{R},3~{S},5~{S},7~{R},8~{R},12~{R},13~{R},17~{S},18~{R},21~{R})-12-methyl-4-methylene-14,19-dioxa-17-azoniaheptacyclo[10.7.2.2^{2,5}.0^{2,7}.0^{8,18}.0^{8,21}.0^{13,17}]tricosan-3-yl] acetate

SMILES C1(=C)C2CCC3(C1OC(=O)C)C(C2)C45CCCC6(C4CC3OC5[NH+]7C6OCC7)C

Canonical_SMILES CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]31[C@@H]1O[C@@H]4[C@]5([C@@H]3C2)[C@H](C1)[C@@]([C@@H]1[N@@H+]4CCO1)(C)CCC5

InChI 1/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/p+1/fC24H34NO4/h25H/q+1

InChI_3D 1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/p+1/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+/m0/s1

AuxInfo 1/1/N:2,23,24,4,5,8,6,7,11,12,9,10,1,3,13,16,15,17,14,19,18,22,21,20,25,26,27,29,28/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s4;;;;s11;s1s5s9;s1;s9;s10;s10;;;s7s14s15s17;s6s15s16s18;s8s16s19;s3;s22;s11s18s19;d3;s12s19;s17s18;s3s14;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;/rC:;-.875,-1.5155,0;-4.2803,2.6812,0;-.7071,5.1712,0;-1.5,.866,0;-.7071,4.1712,0;-2,1.7321,0;0,5.8783,0;0,1.732,0;-.673,6.3266,0;-3.9668,8.2218,0;-4.9003,8.5802,0;-.5,.866,0;-2,3.4641,0;-.5,2.5981,0;.0341,5.6195,0;-1.639,6.0678,0;-3.312,6.5161,0;-4.985,6.9644,0;-1.5,2.5981,0;0,3.4641,0;1,5.8783,0;-5.0463,2.0385,0;1.3827,6.8022,0;-4.0191,7.2232,0;-4.4539,3.6661,0;-5.5297,7.803,0;-2.3461,6.7749,0;-3.3406,2.3392,0;-.625,-1.9486,0;-1.375,-1.5155,0;-1.1901,5.0418,0;-.9571,5.6042,0;-1.4132,.3736,0;-1.9698,.695,0;-.9571,3.7382,0;-1.1901,4.3006,0;-2.383,1.4107,0;-2.383,2.0534,0;-.433,6.1283,0;.1294,6.3613,0;.383,2.0534,0;.383,1.4107,0;-.8843,6.7798,0;-.2635,6.6134,0;-3.8373,8.7048,0;-3.4729,8.1436,0;-5.3197,8.8525,0;-4.6733,9.0257,0;-.75,.433,0;-2.383,3.7855,0;-.75,2.1651,0;.3876,5.2659,0;-1.2854,5.7142,0;-3.4414,6.0331,0;-5.4789,6.8861,0;-5.3677,2.4215,0;-4.7249,1.6554,0;-5.4293,1.7171,0;.9207,6.9935,0;1.8446,6.6109,0;1.574,7.2641,0;-4.1485,6.7402,0;

Duplicates ChEBI9235_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9235_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9235_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9235_p7.sdf

Formula	C₂₄H₃₄NO₄
MW	400.54
InChIKey	ZPELMDXCJZDIBP-MVTKPICXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	7
Number_Bonds	69
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.636
PSA	49.2
MR	112.659
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.32302
PM7_Total_Energy_ev	-4768.01291
PM7_Electronic_Energy_ev	-48943.46861
PM7_Dipole_Debye	8.75686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.439
PM7_LUMO_Energy_ev	-3.122
PM7_COSMO_Area_square_ang	367.28
PM7_COSMO_Volue_cubic_ang	482.46
PM7_Electron_Affinity_ev	3.122
PM7_Ionization_Energy_ev	12.439
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-7.7805
PM7_Electronigativity_ev	7.7805
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	6.497389744552968
OPENEYE_Name	[(1~{R},2~{R},3~{S},5~{S},7~{R},8~{R},12~{R},13~{R},17~{S},18~{R},21~{R})-12-methyl-4-methylene-14,19-dioxa-17-azoniaheptacyclo[10.7.2.2^{2,5}.0^{2,7}.0^{8,18}.0^{8,21}.0^{13,17}]tricosan-3-yl] acetate
SMILES	C1(=C)C2CCC3(C1OC(=O)C)C(C2)C45CCCC6(C4CC3OC5[NH+]7C6OCC7)C
Canonical_SMILES	CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]31[C@@H]1O[C@@H]4[C@]5([C@@H]3C2)[C@H](C1)[C@@]([C@@H]1[N@@H+]4CCO1)(C)CCC5
InChI	1/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/p+1/fC24H34NO4/h25H/q+1
InChI_3D	1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/p+1/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+/m0/s1
AuxInfo	1/1/N:2,23,24,4,5,8,6,7,11,12,9,10,1,3,13,16,15,17,14,19,18,22,21,20,25,26,27,29,28/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s4;;;;s11;s1s5s9;s1;s9;s10;s10;;;s7s14s15s17;s6s15s16s18;s8s16s19;s3;s22;s11s18s19;d3;s12s19;s17s18;s3s14;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;/rC:;-.875,-1.5155,0;-4.2803,2.6812,0;-.7071,5.1712,0;-1.5,.866,0;-.7071,4.1712,0;-2,1.7321,0;0,5.8783,0;0,1.732,0;-.673,6.3266,0;-3.9668,8.2218,0;-4.9003,8.5802,0;-.5,.866,0;-2,3.4641,0;-.5,2.5981,0;.0341,5.6195,0;-1.639,6.0678,0;-3.312,6.5161,0;-4.985,6.9644,0;-1.5,2.5981,0;0,3.4641,0;1,5.8783,0;-5.0463,2.0385,0;1.3827,6.8022,0;-4.0191,7.2232,0;-4.4539,3.6661,0;-5.5297,7.803,0;-2.3461,6.7749,0;-3.3406,2.3392,0;-.625,-1.9486,0;-1.375,-1.5155,0;-1.1901,5.0418,0;-.9571,5.6042,0;-1.4132,.3736,0;-1.9698,.695,0;-.9571,3.7382,0;-1.1901,4.3006,0;-2.383,1.4107,0;-2.383,2.0534,0;-.433,6.1283,0;.1294,6.3613,0;.383,2.0534,0;.383,1.4107,0;-.8843,6.7798,0;-.2635,6.6134,0;-3.8373,8.7048,0;-3.4729,8.1436,0;-5.3197,8.8525,0;-4.6733,9.0257,0;-.75,.433,0;-2.383,3.7855,0;-.75,2.1651,0;.3876,5.2659,0;-1.2854,5.7142,0;-3.4414,6.0331,0;-5.4789,6.8861,0;-5.3677,2.4215,0;-4.7249,1.6554,0;-5.4293,1.7171,0;.9207,6.9935,0;1.8446,6.6109,0;1.574,7.2641,0;-4.1485,6.7402,0;
Duplicates	ChEBI9235_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9235_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9235_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9235_p7.sdf