CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2523_p7 (642)

Formula C₂₂H₃₄NO₃

MW 360.52

InChIKey RLXRCZIALRMBJR-HHSGPKCSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.7012

PSA 54.13

MR 105.112

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.65721

PM7_Total_Energy_ev -4227.27236

PM7_Electronic_Energy_ev -41804.83871

PM7_Dipole_Debye 7.55065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.406

PM7_LUMO_Energy_ev -3.172

PM7_COSMO_Area_square_ang 346.04

PM7_COSMO_Volue_cubic_ang 448

PM7_Electron_Affinity_ev 3.172

PM7_Ionization_Energy_ev 12.406

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -7.789

PM7_Electronigativity_ev 7.789

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 6.570123565085553

OPENEYE_Name (1~{S},5~{R},7~{R},8~{R},10~{R},11~{S},12~{R},14~{S},16~{R},17~{R})-7-(2-hydroxyethyl)-5-methyl-13-methylene-9-oxa-7-azoniahexacyclo[8.6.2.2^{11,14}.0^{1,8}.0^{5,17}.0^{11,16}]icosan-12-ol

SMILES C1(=C)C2CCC3(C1O)C(C2)C45CCCC6(C4CC3OC5[NH+](C6)CCO)C

Canonical_SMILES OCC[N@H+]1C[C@]2(C)CCC[C@]34[C@H]1O[C@H](C[C@H]23)[C@]12[C@H]4C[C@H](CC1)C(=C)[C@H]2O

InChI 1/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/p+1/fC22H34NO3/h23H/q+1

InChI_3D 1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/p+1/t14-,15+,16-,17+,18+,19+,20-,21-,22+/m0/s1

AuxInfo 1/1/N:2,20,3,4,7,5,6,21,22,8,9,10,1,11,14,13,15,12,16,19,18,17,23,26,25,24/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s3;;;;s1s4s8;s1;s8;s9;s9;;s6s12s13s15;s5s13s14s16;s7s10s14;s19;;s21;s10s16s21;s15s16;s12;s22;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s22;s22;s25;s26;s23;/rC:;-.5,.866,0;1.5,.866,0;0,-1.7321,0;2,0,0;1,-1.7321,0;2,1.7321,0;1.5,.866,0;7.5,.866,0;3.5,2.5981,0;-.5,-.866,0;1,0,0;2,0,0;8,0,0;6.5,.866,0;5,1.7321,0;1.5,-.866,0;3,0,0;3,1.7321,0;4,1.7321,0;6.1445,3.1966,0;7.0842,3.5386,0;4.5,2.5981,0;6,1.7321,0;.6961,1.7234,0;8.0238,3.8807,0;-.25,1.299,0;-1,.866,0;1.117,.5446,0;1.117,1.1874,0;.0868,-2.2245,0;-.4698,-1.9031,0;2.0868,-.4924,0;1.5302,-.171,0;1.4698,-1.9031,0;.9132,-2.2245,0;1.5302,1.9031,0;2.0868,2.2245,0;1.4132,1.3584,0;1.9698,1.037,0;7.4132,1.3584,0;7.9698,1.037,0;3.0302,2.7691,0;3.5868,3.0905,0;-1,-.866,0;1.4698,.171,0;2.25,-.433,0;8.25,-.433,0;6.75,.433,0;5.25,2.1651,0;4,2.2321,0;4,1.2321,0;4.5,1.7321,0;6.3155,2.7268,0;5.9735,3.6665,0;6.9131,4.0085,0;7.2552,3.0688,0;.2263,1.8944,0;8.1107,4.3731,0;4.4132,3.0905,0;

Duplicates ChEBI2523_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2523_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2523_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2523_p7.sdf

Formula	C₂₂H₃₄NO₃
MW	360.52
InChIKey	RLXRCZIALRMBJR-HHSGPKCSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.7012
PSA	54.13
MR	105.112
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.65721
PM7_Total_Energy_ev	-4227.27236
PM7_Electronic_Energy_ev	-41804.83871
PM7_Dipole_Debye	7.55065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.406
PM7_LUMO_Energy_ev	-3.172
PM7_COSMO_Area_square_ang	346.04
PM7_COSMO_Volue_cubic_ang	448
PM7_Electron_Affinity_ev	3.172
PM7_Ionization_Energy_ev	12.406
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-7.789
PM7_Electronigativity_ev	7.789
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	6.570123565085553
OPENEYE_Name	(1~{S},5~{R},7~{R},8~{R},10~{R},11~{S},12~{R},14~{S},16~{R},17~{R})-7-(2-hydroxyethyl)-5-methyl-13-methylene-9-oxa-7-azoniahexacyclo[8.6.2.2^{11,14}.0^{1,8}.0^{5,17}.0^{11,16}]icosan-12-ol
SMILES	C1(=C)C2CCC3(C1O)C(C2)C45CCCC6(C4CC3OC5[NH+](C6)CCO)C
Canonical_SMILES	OCC[N@H+]1C[C@]2(C)CCC[C@]34[C@H]1O[C@H](C[C@H]23)[C@]12[C@H]4C[C@H](CC1)C(=C)[C@H]2O
InChI	1/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/p+1/fC22H34NO3/h23H/q+1
InChI_3D	1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/p+1/t14-,15+,16-,17+,18+,19+,20-,21-,22+/m0/s1
AuxInfo	1/1/N:2,20,3,4,7,5,6,21,22,8,9,10,1,11,14,13,15,12,16,19,18,17,23,26,25,24/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s3;;;;s1s4s8;s1;s8;s9;s9;;s6s12s13s15;s5s13s14s16;s7s10s14;s19;;s21;s10s16s21;s15s16;s12;s22;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s22;s22;s25;s26;s23;/rC:;-.5,.866,0;1.5,.866,0;0,-1.7321,0;2,0,0;1,-1.7321,0;2,1.7321,0;1.5,.866,0;7.5,.866,0;3.5,2.5981,0;-.5,-.866,0;1,0,0;2,0,0;8,0,0;6.5,.866,0;5,1.7321,0;1.5,-.866,0;3,0,0;3,1.7321,0;4,1.7321,0;6.1445,3.1966,0;7.0842,3.5386,0;4.5,2.5981,0;6,1.7321,0;.6961,1.7234,0;8.0238,3.8807,0;-.25,1.299,0;-1,.866,0;1.117,.5446,0;1.117,1.1874,0;.0868,-2.2245,0;-.4698,-1.9031,0;2.0868,-.4924,0;1.5302,-.171,0;1.4698,-1.9031,0;.9132,-2.2245,0;1.5302,1.9031,0;2.0868,2.2245,0;1.4132,1.3584,0;1.9698,1.037,0;7.4132,1.3584,0;7.9698,1.037,0;3.0302,2.7691,0;3.5868,3.0905,0;-1,-.866,0;1.4698,.171,0;2.25,-.433,0;8.25,-.433,0;6.75,.433,0;5.25,2.1651,0;4,2.2321,0;4,1.2321,0;4.5,1.7321,0;6.3155,2.7268,0;5.9735,3.6665,0;6.9131,4.0085,0;7.2552,3.0688,0;.2263,1.8944,0;8.1107,4.3731,0;4.4132,3.0905,0;
Duplicates	ChEBI2523_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2523_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2523_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2523_p7.sdf