CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183471_p0 (98283)

Formula C₂₉H₂₉NO₂

MW 423.55

InChIKey CCGCELJTKBBTMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.81

logP 6.5085

PSA 29.54

MR 135.67

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.59165

PM7_Total_Energy_ev -4728.88201

PM7_Electronic_Energy_ev -45329.87404

PM7_Dipole_Debye 4.31301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.69

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 438.86

PM7_COSMO_Volue_cubic_ang 545.96

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 7.69

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -3.962

PM7_Electronigativity_ev 3.962

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 2.1053438841201717

OPENEYE_Name [2-[(1~{Z})-4,4-diphenyl-1-(1-piperidyl)buta-1,3-dienyl]phenyl] acetate

SMILES c1ccc(cc1)C(=CC=C(c2ccccc2OC(=O)C)N3CCCCC3)c4ccccc4

Canonical_SMILES CC(=O)Oc1ccccc1/C(=C/C=C(c1ccccc1)c1ccccc1)/N1CCCCC1

InChI 1/C29H29NO2/c1-23(31)32-29-18-10-9-17-27(29)28(30-21-11-4-12-22-30)20-19-26(24-13-5-2-6-14-24)25-15-7-3-8-16-25/h2-3,5-10,13-20H,4,11-12,21-22H2,1H3

InChI_3D 1S/C29H29NO2/c1-23(31)32-29-18-10-9-17-27(29)28(30-21-11-4-12-22-30)20-19-26(24-13-5-2-6-14-24)25-15-7-3-8-16-25/h2-3,5-10,13-20H,4,11-12,21-22H2,1H3/b28-20-

AuxInfo 1/0/N:29,1,2,24,3,4,5,6,7,8,25,26,9,10,11,12,13,14,19,20,27,28,23,15,16,21,17,22,18,30,31,32/E:(2,3)(5,6,7,8)(11,12)(13,14,15,16)(21,22)(24,25)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;s19;s15s16d19;s17w20;;;s24;s24;s25;s26;s23;s22s27s28;d23;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;/rC:-5.8547,2.3802,0;-2.5981,7.2708,0;-5.8576,3.3802,0;-4.9901,1.8777,0;-1.7306,6.7733,0;-3.4656,6.7733,0;3.2507,4.6302,0;3.2565,5.6302,0;-4.9871,3.8828,0;-4.1196,2.3803,0;-1.7306,5.7681,0;-3.4656,5.7681,0;2.3846,4.1302,0;2.3875,6.1354,0;-4.1136,3.3854,0;-2.5981,5.2604,0;1.5155,4.6354,0;1.5126,5.6405,0;-1.7321,3.7604,0;-.866,4.2604,0;-2.5981,4.2604,0;0,3.7604,0;.0026,7.52,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8701,8.0174,0;0,2.0104,0;-.862,8.0226,0;-.0004,6.52,0;-6.2877,2.1302,0;-2.5981,7.7708,0;-6.291,3.6296,0;-4.9908,1.3777,0;-1.2979,7.0239,0;-3.8982,7.0239,0;3.6829,4.3789,0;3.6906,5.8783,0;-4.9885,4.3828,0;-3.6873,2.129,0;-1.2968,5.5194,0;-3.8993,5.5194,0;2.3838,3.6302,0;2.3904,6.6354,0;-1.7321,3.2604,0;-.866,4.7604,0;.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;.6213,8.4512,0;1.1188,7.5837,0;1.3038,8.2662,0;

Duplicates ChEBI183471_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p0.sdf

Formula	C₂₉H₂₉NO₂
MW	423.55
InChIKey	CCGCELJTKBBTMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.81
logP	6.5085
PSA	29.54
MR	135.67
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.59165
PM7_Total_Energy_ev	-4728.88201
PM7_Electronic_Energy_ev	-45329.87404
PM7_Dipole_Debye	4.31301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.69
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	438.86
PM7_COSMO_Volue_cubic_ang	545.96
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	7.69
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-3.962
PM7_Electronigativity_ev	3.962
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	2.1053438841201717
OPENEYE_Name	[2-[(1~{Z})-4,4-diphenyl-1-(1-piperidyl)buta-1,3-dienyl]phenyl] acetate
SMILES	c1ccc(cc1)C(=CC=C(c2ccccc2OC(=O)C)N3CCCCC3)c4ccccc4
Canonical_SMILES	CC(=O)Oc1ccccc1/C(=C/C=C(c1ccccc1)c1ccccc1)/N1CCCCC1
InChI	1/C29H29NO2/c1-23(31)32-29-18-10-9-17-27(29)28(30-21-11-4-12-22-30)20-19-26(24-13-5-2-6-14-24)25-15-7-3-8-16-25/h2-3,5-10,13-20H,4,11-12,21-22H2,1H3
InChI_3D	1S/C29H29NO2/c1-23(31)32-29-18-10-9-17-27(29)28(30-21-11-4-12-22-30)20-19-26(24-13-5-2-6-14-24)25-15-7-3-8-16-25/h2-3,5-10,13-20H,4,11-12,21-22H2,1H3/b28-20-
AuxInfo	1/0/N:29,1,2,24,3,4,5,6,7,8,25,26,9,10,11,12,13,14,19,20,27,28,23,15,16,21,17,22,18,30,31,32/E:(2,3)(5,6,7,8)(11,12)(13,14,15,16)(21,22)(24,25)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;s19;s15s16d19;s17w20;;;s24;s24;s25;s26;s23;s22s27s28;d23;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;/rC:-5.8547,2.3802,0;-2.5981,7.2708,0;-5.8576,3.3802,0;-4.9901,1.8777,0;-1.7306,6.7733,0;-3.4656,6.7733,0;3.2507,4.6302,0;3.2565,5.6302,0;-4.9871,3.8828,0;-4.1196,2.3803,0;-1.7306,5.7681,0;-3.4656,5.7681,0;2.3846,4.1302,0;2.3875,6.1354,0;-4.1136,3.3854,0;-2.5981,5.2604,0;1.5155,4.6354,0;1.5126,5.6405,0;-1.7321,3.7604,0;-.866,4.2604,0;-2.5981,4.2604,0;0,3.7604,0;.0026,7.52,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8701,8.0174,0;0,2.0104,0;-.862,8.0226,0;-.0004,6.52,0;-6.2877,2.1302,0;-2.5981,7.7708,0;-6.291,3.6296,0;-4.9908,1.3777,0;-1.2979,7.0239,0;-3.8982,7.0239,0;3.6829,4.3789,0;3.6906,5.8783,0;-4.9885,4.3828,0;-3.6873,2.129,0;-1.2968,5.5194,0;-3.8993,5.5194,0;2.3838,3.6302,0;2.3904,6.6354,0;-1.7321,3.2604,0;-.866,4.7604,0;.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;.6213,8.4512,0;1.1188,7.5837,0;1.3038,8.2662,0;
Duplicates	ChEBI183471_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183471_p0.sdf