CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4534_p0 (1807)

Formula C₂₈H₂₈N₂O₂

MW 424.54

InChIKey UFIVBRCCIRTJTN-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 4.94268

PSA 64.33

MR 129.629

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.75894

PM7_Total_Energy_ev -4778.80078

PM7_Electronic_Energy_ev -43658.44355

PM7_Dipole_Debye 4.28848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 445.43

PM7_COSMO_Volue_cubic_ang 538.53

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 2.351001372369625

OPENEYE_Name 1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidine-4-carboxylic acid

SMILES C(#N)C(c1ccccc1)(c2ccccc2)CCN3CCC(CC3)(c4ccccc4)C(=O)O

Canonical_SMILES N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(C(=O)O)c1ccccc1

InChI 1/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)/f/h31H

InChI_3D 1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,26,23,24,27,1,17,18,19,20,25,28,29,30,31,32/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(24,25)(31,32)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,26,23,24,27,1,17,18,19,20,25,28,29,30,32,31/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(24,25)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;d11s12;d13s14;d15s16;;;;s21;s22;s17s20s21s22;;s26;s1s18s19s26;t1;s23s24s27;d20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s32;/rC:0,6.0104,0;2.4144,-2.883,0;3.7604,5.0104,0;-3.7604,5.0104,0;1.4298,-3.0585,0;2.76,-1.9446,0;3.2629,4.1429,0;3.2629,5.8779,0;-3.2629,5.8779,0;-3.2629,4.1429,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.2577,4.1429,0;2.2577,5.8779,0;-2.2577,5.8779,0;-2.2577,4.1429,0;1.1236,-1.3417,0;1.75,5.0104,0;-1.75,5.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,7.0104,0;0,2.0104,0;-.7807,-2.281,0;-2.1086,-1.169,0;2.7354,-3.2663,0;4.2604,5.0104,0;-4.2604,5.0104,0;1.2591,-3.5285,0;3.2526,-1.8589,0;3.5135,3.7103,0;3.5135,6.3105,0;-3.5135,6.3105,0;-3.5135,3.7102,0;.2922,-2.3757,0;2.2875,-.7048,0;2.009,3.7092,0;2.009,6.3116,0;-2.009,6.3116,0;-2.009,3.7092,0;-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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.4296,-1.5523,0;

Duplicates ChEBI4534_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p0.sdf

Formula	C₂₈H₂₈N₂O₂
MW	424.54
InChIKey	UFIVBRCCIRTJTN-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	4.94268
PSA	64.33
MR	129.629
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.75894
PM7_Total_Energy_ev	-4778.80078
PM7_Electronic_Energy_ev	-43658.44355
PM7_Dipole_Debye	4.28848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	445.43
PM7_COSMO_Volue_cubic_ang	538.53
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	2.351001372369625
OPENEYE_Name	1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidine-4-carboxylic acid
SMILES	C(#N)C(c1ccccc1)(c2ccccc2)CCN3CCC(CC3)(c4ccccc4)C(=O)O
Canonical_SMILES	N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(C(=O)O)c1ccccc1
InChI	1/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)/f/h31H
InChI_3D	1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,26,23,24,27,1,17,18,19,20,25,28,29,30,31,32/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(24,25)(31,32)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,21,22,26,23,24,27,1,17,18,19,20,25,28,29,30,32,31/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(19,20)(24,25)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;d11s12;d13s14;d15s16;;;;s21;s22;s17s20s21s22;;s26;s1s18s19s26;t1;s23s24s27;d20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s32;/rC:0,6.0104,0;2.4144,-2.883,0;3.7604,5.0104,0;-3.7604,5.0104,0;1.4298,-3.0585,0;2.76,-1.9446,0;3.2629,4.1429,0;3.2629,5.8779,0;-3.2629,5.8779,0;-3.2629,4.1429,0;.7845,-2.2879,0;2.1146,-1.1739,0;2.2577,4.1429,0;2.2577,5.8779,0;-2.2577,5.8779,0;-2.2577,4.1429,0;1.1236,-1.3417,0;1.75,5.0104,0;-1.75,5.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,7.0104,0;0,2.0104,0;-.7807,-2.281,0;-2.1086,-1.169,0;2.7354,-3.2663,0;4.2604,5.0104,0;-4.2604,5.0104,0;1.2591,-3.5285,0;3.2526,-1.8589,0;3.5135,3.7103,0;3.5135,6.3105,0;-3.5135,6.3105,0;-3.5135,3.7102,0;.2922,-2.3757,0;2.2875,-.7048,0;2.009,3.7092,0;2.009,6.3116,0;-2.009,6.3116,0;-2.009,3.7092,0;-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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.4296,-1.5523,0;
Duplicates	ChEBI4534_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p0.sdf