CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193552 (106884)

Formula C₁₉H₂₁NO₃

MW 311.38

InChIKey DLKOUKNODPCIHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 6

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 4.33

logP 3.4913

PSA 38.77

MR 94.615

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.10062

PM7_Total_Energy_ev -3687.52245

PM7_Electronic_Energy_ev -25114.47792

PM7_Dipole_Debye 4.03611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 359.38

PM7_COSMO_Volue_cubic_ang 384.67

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 3.0494684320375685

OPENEYE_Name (2~{E},4~{E},6~{E})-7-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)hepta-2,4,6-trien-1-one

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

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

InChI 1/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2

InChI_3D 1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1+,8-4+,9-5+

AuxInfo 1/0/N:9,10,14,8,11,15,16,7,12,1,2,17,18,3,19,4,5,6,13,20,21,22,23/E:(6,7)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;w11;s12;;s14;s14;s15;s16;;s13s17s18;d13;s5s19;s6s19;s1;s2;s3;s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.4655,9.0162,0;4.3342,9.5229,0;4.3314,7.5113,0;3.4641,8.0104,0;5.2015,9.0138,0;5.2001,8.0067,0;2.5981,7.5104,0;2.5981,6.5104,0;1.7321,6.0104,0;1.7321,5.0104,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.7506,8.508,0;0,2.0104,0;-.866,3.5104,0;6.1597,9.3234,0;6.1575,7.694,0;3.0321,9.2655,0;4.3349,10.0229,0;4.3304,7.0113,0;2.1651,7.7604,0;3.0311,6.2604,0;1.299,6.2604,0;2.1651,4.7604,0;.433,4.7604,0;1.299,3.2604,0;.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;7.1226,8.8421,0;7.1217,8.1729,0;

Duplicates ChEBI193552

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193552.sdf

Formula	C₁₉H₂₁NO₃
MW	311.38
InChIKey	DLKOUKNODPCIHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	6
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	4.33
logP	3.4913
PSA	38.77
MR	94.615
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.10062
PM7_Total_Energy_ev	-3687.52245
PM7_Electronic_Energy_ev	-25114.47792
PM7_Dipole_Debye	4.03611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	359.38
PM7_COSMO_Volue_cubic_ang	384.67
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	3.0494684320375685
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)hepta-2,4,6-trien-1-one
SMILES	c1cc2c(cc1C=CC=CC=CC(=O)N3CCCCC3)OCO2
Canonical_SMILES	O=C(N1CCCCC1)/C=C/C=C/C=C/c1ccc2c(c1)OCO2
InChI	1/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2
InChI_3D	1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1+,8-4+,9-5+
AuxInfo	1/0/N:9,10,14,8,11,15,16,7,12,1,2,17,18,3,19,4,5,6,13,20,21,22,23/E:(6,7)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;w9;s10;w11;s12;;s14;s14;s15;s16;;s13s17s18;d13;s5s19;s6s19;s1;s2;s3;s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.4655,9.0162,0;4.3342,9.5229,0;4.3314,7.5113,0;3.4641,8.0104,0;5.2015,9.0138,0;5.2001,8.0067,0;2.5981,7.5104,0;2.5981,6.5104,0;1.7321,6.0104,0;1.7321,5.0104,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.7506,8.508,0;0,2.0104,0;-.866,3.5104,0;6.1597,9.3234,0;6.1575,7.694,0;3.0321,9.2655,0;4.3349,10.0229,0;4.3304,7.0113,0;2.1651,7.7604,0;3.0311,6.2604,0;1.299,6.2604,0;2.1651,4.7604,0;.433,4.7604,0;1.299,3.2604,0;.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;7.1226,8.8421,0;7.1217,8.1729,0;
Duplicates	ChEBI193552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193552.sdf