CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177825 (94077)

Formula C₂₂H₂₃NO₂

MW 333.43

InChIKey NBEALWAVEGMZQY-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 5.0132

PSA 38.33

MR 99.5647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.646

PM7_Total_Energy_ev -3787.95874

PM7_Electronic_Energy_ev -31083.15855

PM7_Dipole_Debye 2.37098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev 0.048

PM7_COSMO_Area_square_ang 366.49

PM7_COSMO_Volue_cubic_ang 432.02

PM7_Electron_Affinity_ev -0.048

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 9.581

PM7_Global_Hardness_ev 4.7905

PM7_Global_Softness_ev 0.20874647740319383

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -1.197625

PM7_Electrophilicity_ev 2.3474904759419686

OPENEYE_Name 1,1-diphenylprop-2-ynyl ~{N}-cyclohexylcarbamate

SMILES C#CC(c1ccccc1)(c2ccccc2)OC(=O)NC3CCCCC3

Canonical_SMILES C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1

InChI 1/C22H23NO2/c1-2-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)25-21(24)23-20-16-10-5-11-17-20/h1,3-4,6-9,12-15,20H,5,10-11,16-17H2,(H,23,24)/f/h23H

InChI_3D 1S/C22H23NO2/c1-2-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)25-21(24)23-20-16-10-5-11-17-20/h1,3-4,6-9,12-15,20H,5,10-11,16-17H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,16,5,6,7,8,17,18,9,10,11,12,19,20,13,14,21,15,22,23,24,25/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s16;s16;s17;s18;s19s20;s2s13s14;s15s21;d15;s15s22;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-2,3.7604,0;-1,3.7604,0;;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;1.75,3.7604,0;-.866,5.2604,0;-3.0655,9.0259,0;-2.0805,8.8532,0;-3.712,8.263,0;-1.7385,7.9079,0;-3.37,7.3177,0;-2.3816,7.1354,0;0,3.7604,0;-.866,6.2604,0;-1.7321,4.7604,0;0,4.7604,0;-2.5,3.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-3.4977,9.2772,0;-2.894,9.4956,0;-2.0804,9.3532,0;-1.588,8.9395,0;-4.1457,8.0142,0;-4.0319,8.6473,0;-1.3055,8.1579,0;-1.4164,7.5255,0;-3.373,6.8177,0;-3.8628,7.2328,0;-2.5544,6.6662,0;-.433,6.5104,0;

Duplicates ChEBI177825

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177825.sdf

Formula	C₂₂H₂₃NO₂
MW	333.43
InChIKey	NBEALWAVEGMZQY-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	5.0132
PSA	38.33
MR	99.5647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.646
PM7_Total_Energy_ev	-3787.95874
PM7_Electronic_Energy_ev	-31083.15855
PM7_Dipole_Debye	2.37098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	0.048
PM7_COSMO_Area_square_ang	366.49
PM7_COSMO_Volue_cubic_ang	432.02
PM7_Electron_Affinity_ev	-0.048
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	9.581
PM7_Global_Hardness_ev	4.7905
PM7_Global_Softness_ev	0.20874647740319383
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-1.197625
PM7_Electrophilicity_ev	2.3474904759419686
OPENEYE_Name	1,1-diphenylprop-2-ynyl ~{N}-cyclohexylcarbamate
SMILES	C#CC(c1ccccc1)(c2ccccc2)OC(=O)NC3CCCCC3
Canonical_SMILES	C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1
InChI	1/C22H23NO2/c1-2-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)25-21(24)23-20-16-10-5-11-17-20/h1,3-4,6-9,12-15,20H,5,10-11,16-17H2,(H,23,24)/f/h23H
InChI_3D	1S/C22H23NO2/c1-2-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)25-21(24)23-20-16-10-5-11-17-20/h1,3-4,6-9,12-15,20H,5,10-11,16-17H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,16,5,6,7,8,17,18,9,10,11,12,19,20,13,14,21,15,22,23,24,25/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;d8;d9s10;d11s12;;;s16;s16;s17;s18;s19s20;s2s13s14;s15s21;d15;s15s22;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-2,3.7604,0;-1,3.7604,0;;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;1.75,3.7604,0;-.866,5.2604,0;-3.0655,9.0259,0;-2.0805,8.8532,0;-3.712,8.263,0;-1.7385,7.9079,0;-3.37,7.3177,0;-2.3816,7.1354,0;0,3.7604,0;-.866,6.2604,0;-1.7321,4.7604,0;0,4.7604,0;-2.5,3.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-3.4977,9.2772,0;-2.894,9.4956,0;-2.0804,9.3532,0;-1.588,8.9395,0;-4.1457,8.0142,0;-4.0319,8.6473,0;-1.3055,8.1579,0;-1.4164,7.5255,0;-3.373,6.8177,0;-3.8628,7.2328,0;-2.5544,6.6662,0;-.433,6.5104,0;
Duplicates	ChEBI177825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177825.sdf