CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183669 (98455)

Formula C₂₂H₂₃NO₂

MW 333.43

InChIKey JZFKROGLJGCBEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.2622

PSA 41.71

MR 105.696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.6452

PM7_Total_Energy_ev -3789.68304

PM7_Electronic_Energy_ev -29956.91918

PM7_Dipole_Debye 4.27937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 372.41

PM7_COSMO_Volue_cubic_ang 413.52

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 3.4271616570831154

OPENEYE_Name 3-heptyl-4-hydroxy-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

SMILES c1ccc2c(c1)c3cccc4c3n2c(=O)c(c4O)CCCCCCC

Canonical_SMILES CCCCCCCc1c(O)c2cccc3c2n(c1=O)c1ccccc31

InChI 1/C22H23NO2/c1-2-3-4-5-6-11-18-21(24)17-13-9-12-16-15-10-7-8-14-19(15)23(20(16)17)22(18)25/h7-10,12-14,24H,2-6,11H2,1H3

InChI_3D 1S/C22H23NO2/c1-2-3-4-5-6-11-18-21(24)17-13-9-12-16-15-10-7-8-14-19(15)23(20(16)17)22(18)25/h7-10,12-14,24H,2-6,11H2,1H3

AuxInfo 1/0/N:16,18,20,22,21,19,1,2,3,4,17,5,6,7,8,9,10,14,11,12,13,15,23,25,24/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5s8;d6;d7s8;d9s10;s10;d13;s14;;s14;s16;s17;s18;s19;s20s21;s11s12s15;d15;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,-1.0092,0;3.497,2.0198,0;.8746,.5018,0;2.6126,1.5205,0;4.3709,1.5064,0;.8746,-1.5166,0;1.7439,0,0;2.6097,.5097,0;4.3507,.5,0;1.7439,-1.0092,0;3.4837,-.0038,0;5.2212,-.0073,0;5.2191,-1.0129,0;4.3466,-1.511,0;5.7999,-5.979,0;6.0834,-1.5159,0;6.3029,-5.1148,0;6.9477,-2.0189,0;6.8059,-4.2505,0;7.8119,-2.5219,0;7.3089,-3.3862,0;3.4816,-1.0092,0;4.3431,-2.511,0;6.0888,.49,0;-.4327,.2506,0;-.4333,-1.2587,0;3.5013,2.5198,0;.8753,1.0018,0;2.1812,1.7732,0;4.8073,1.7504,0;.8753,-2.0166,0;6.2321,-6.2306,0;5.3678,-5.7275,0;5.5484,-6.4112,0;6.3349,-1.0838,0;5.8319,-1.948,0;5.8708,-4.8633,0;6.7351,-5.3663,0;7.1992,-1.5868,0;6.6962,-2.4511,0;6.3738,-3.999,0;7.2381,-4.502,0;8.0635,-2.0898,0;8.2441,-2.7734,0;6.8768,-3.1347,0;7.7411,-3.6377,0;6.0903,.99,0;

Duplicates ChEBI183669

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183669.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183669.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183669.sdf

Formula	C₂₂H₂₃NO₂
MW	333.43
InChIKey	JZFKROGLJGCBEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.2622
PSA	41.71
MR	105.696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.6452
PM7_Total_Energy_ev	-3789.68304
PM7_Electronic_Energy_ev	-29956.91918
PM7_Dipole_Debye	4.27937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	372.41
PM7_COSMO_Volue_cubic_ang	413.52
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	3.4271616570831154
OPENEYE_Name	3-heptyl-4-hydroxy-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
SMILES	c1ccc2c(c1)c3cccc4c3n2c(=O)c(c4O)CCCCCCC
Canonical_SMILES	CCCCCCCc1c(O)c2cccc3c2n(c1=O)c1ccccc31
InChI	1/C22H23NO2/c1-2-3-4-5-6-11-18-21(24)17-13-9-12-16-15-10-7-8-14-19(15)23(20(16)17)22(18)25/h7-10,12-14,24H,2-6,11H2,1H3
InChI_3D	1S/C22H23NO2/c1-2-3-4-5-6-11-18-21(24)17-13-9-12-16-15-10-7-8-14-19(15)23(20(16)17)22(18)25/h7-10,12-14,24H,2-6,11H2,1H3
AuxInfo	1/0/N:16,18,20,22,21,19,1,2,3,4,17,5,6,7,8,9,10,14,11,12,13,15,23,25,24/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5s8;d6;d7s8;d9s10;s10;d13;s14;;s14;s16;s17;s18;s19;s20s21;s11s12s15;d15;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,-1.0092,0;3.497,2.0198,0;.8746,.5018,0;2.6126,1.5205,0;4.3709,1.5064,0;.8746,-1.5166,0;1.7439,0,0;2.6097,.5097,0;4.3507,.5,0;1.7439,-1.0092,0;3.4837,-.0038,0;5.2212,-.0073,0;5.2191,-1.0129,0;4.3466,-1.511,0;5.7999,-5.979,0;6.0834,-1.5159,0;6.3029,-5.1148,0;6.9477,-2.0189,0;6.8059,-4.2505,0;7.8119,-2.5219,0;7.3089,-3.3862,0;3.4816,-1.0092,0;4.3431,-2.511,0;6.0888,.49,0;-.4327,.2506,0;-.4333,-1.2587,0;3.5013,2.5198,0;.8753,1.0018,0;2.1812,1.7732,0;4.8073,1.7504,0;.8753,-2.0166,0;6.2321,-6.2306,0;5.3678,-5.7275,0;5.5484,-6.4112,0;6.3349,-1.0838,0;5.8319,-1.948,0;5.8708,-4.8633,0;6.7351,-5.3663,0;7.1992,-1.5868,0;6.6962,-2.4511,0;6.3738,-3.999,0;7.2381,-4.502,0;8.0635,-2.0898,0;8.2441,-2.7734,0;6.8768,-3.1347,0;7.7411,-3.6377,0;6.0903,.99,0;
Duplicates	ChEBI183669
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183669.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183669.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183669.sdf