CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177772 (94033)

Formula C₂₁H₂₉NO₃

MW 343.47

InChIKey FAXXHNWVMKTOFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 4.7195

PSA 38.77

MR 105.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.92261

PM7_Total_Energy_ev -4042.82497

PM7_Electronic_Energy_ev -29718.71715

PM7_Dipole_Debye 4.34541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 409.06

PM7_COSMO_Volue_cubic_ang 441.2

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.303435198342214

OPENEYE_Name (~{E})-9-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)non-8-en-1-one

SMILES c1cc2c(cc1C=CCCCCCCC(=O)N3CCCCC3)OCO2

Canonical_SMILES O=C(N1CCCCC1)CCCCCC/C=C/c1ccc2c(c1)OCO2

InChI 1/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2

InChI_3D 1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+

AuxInfo 1/0/N:18,20,16,21,10,8,19,11,12,7,17,1,2,13,14,3,15,4,5,6,9,22,23,24,25/E:(8,9)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;;s10;s10;s11;s12;;s8;s9;s16;s17;s18;s19s20;s9s13s14;d9;s5s15;s6s15;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.9296,9.0162,0;7.7983,9.5229,0;7.7955,7.5113,0;6.9282,8.0104,0;8.6656,9.0138,0;8.6642,8.0067,0;6.0622,7.5104,0;6.0622,6.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.2147,8.508,0;5.1962,6.0104,0;.866,3.5104,0;4.3301,5.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;2.5981,4.5104,0;0,2.0104,0;-.866,3.5104,0;9.6238,9.3234,0;9.6216,7.694,0;6.4962,9.2655,0;7.799,10.0229,0;7.7945,7.0113,0;5.6292,7.7604,0;6.4952,6.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;10.5867,8.8421,0;10.5858,8.1729,0;5.4462,5.5774,0;4.9462,6.4434,0;.616,3.9434,0;1.116,3.0774,0;4.5801,5.0774,0;4.0801,5.9434,0;1.4821,4.4434,0;1.9821,3.5774,0;3.7141,4.5774,0;3.2141,5.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;

Duplicates ChEBI177772

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177772.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177772.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177772.sdf

Formula	C₂₁H₂₉NO₃
MW	343.47
InChIKey	FAXXHNWVMKTOFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	4.7195
PSA	38.77
MR	105.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.92261
PM7_Total_Energy_ev	-4042.82497
PM7_Electronic_Energy_ev	-29718.71715
PM7_Dipole_Debye	4.34541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	409.06
PM7_COSMO_Volue_cubic_ang	441.2
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.303435198342214
OPENEYE_Name	(~{E})-9-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)non-8-en-1-one
SMILES	c1cc2c(cc1C=CCCCCCCC(=O)N3CCCCC3)OCO2
Canonical_SMILES	O=C(N1CCCCC1)CCCCCC/C=C/c1ccc2c(c1)OCO2
InChI	1/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2
InChI_3D	1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
AuxInfo	1/0/N:18,20,16,21,10,8,19,11,12,7,17,1,2,13,14,3,15,4,5,6,9,22,23,24,25/E:(8,9)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;;s10;s10;s11;s12;;s8;s9;s16;s17;s18;s19s20;s9s13s14;d9;s5s15;s6s15;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.9296,9.0162,0;7.7983,9.5229,0;7.7955,7.5113,0;6.9282,8.0104,0;8.6656,9.0138,0;8.6642,8.0067,0;6.0622,7.5104,0;6.0622,6.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.2147,8.508,0;5.1962,6.0104,0;.866,3.5104,0;4.3301,5.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;2.5981,4.5104,0;0,2.0104,0;-.866,3.5104,0;9.6238,9.3234,0;9.6216,7.694,0;6.4962,9.2655,0;7.799,10.0229,0;7.7945,7.0113,0;5.6292,7.7604,0;6.4952,6.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;10.5867,8.8421,0;10.5858,8.1729,0;5.4462,5.5774,0;4.9462,6.4434,0;.616,3.9434,0;1.116,3.0774,0;4.5801,5.0774,0;4.0801,5.9434,0;1.4821,4.4434,0;1.9821,3.5774,0;3.7141,4.5774,0;3.2141,5.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;
Duplicates	ChEBI177772
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177772.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177772.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177772.sdf