CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4534_p7 (1808)

Formula C₂₈H₂₈N₂O₂

MW 424.54

InChIKey UFIVBRCCIRTJTN-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

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 5.97

logP 5.15688

PSA 65.53

MR 130.592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.29837

PM7_Total_Energy_ev -4777.20969

PM7_Electronic_Energy_ev -43918.25724

PM7_Dipole_Debye 19.10636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.882

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 440.78

PM7_COSMO_Volue_cubic_ang 537.01

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 7.882

PM7_Energy_Gap_ev 6.943

PM7_Global_Hardness_ev 3.4715

PM7_Global_Softness_ev 0.28805991646262424

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -0.867875

PM7_Electrophilicity_ev 2.8017442388016707

OPENEYE_Name 1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidin-1-ium-4-carboxylate

SMILES C(#N)C(c1ccccc1)(c2ccccc2)CC[NH+]3CCC(CC3)(c4ccccc4)C(=O)[O-]

Canonical_SMILES N#CC(c1ccccc1)(c1ccccc1)CC[N@@H+]1CC[C@@](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/h30H

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)/p+1

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:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-3.0604,5.6431,0;2.4144,-2.883,0;.4598,7.3011,0;-5.292,2.4555,0;1.4298,-3.0585,0;2.76,-1.9446,0;.6382,6.3171,0;-.4796,7.644,0;-5.4704,3.4395,0;-4.3526,2.1126,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.1305,5.6695,0;-1.2484,6.9964,0;-4.7017,4.0871,0;-3.5838,2.7603,0;1.1236,-1.3417,0;-1.0777,6.0058,0;-3.7545,3.7508,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-3.7047,6.4079,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;.8422,7.6233,0;-5.6744,2.1334,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.1086,6.1477,0;-.5667,8.1364,0;-5.9408,3.6089,0;-4.2655,1.6203,0;.2922,-2.3757,0;2.2875,-.7048,0;-.0413,5.1775,0;-1.7181,7.1679,0;-4.7909,4.5791,0;-3.1141,2.5888,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates ChEBI4534_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p7.sdf

Formula	C₂₈H₂₈N₂O₂
MW	424.54
InChIKey	UFIVBRCCIRTJTN-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
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	5.97
logP	5.15688
PSA	65.53
MR	130.592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.29837
PM7_Total_Energy_ev	-4777.20969
PM7_Electronic_Energy_ev	-43918.25724
PM7_Dipole_Debye	19.10636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.882
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	440.78
PM7_COSMO_Volue_cubic_ang	537.01
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	7.882
PM7_Energy_Gap_ev	6.943
PM7_Global_Hardness_ev	3.4715
PM7_Global_Softness_ev	0.28805991646262424
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-0.867875
PM7_Electrophilicity_ev	2.8017442388016707
OPENEYE_Name	1-(3-cyano-3,3-diphenyl-propyl)-4-phenyl-piperidin-1-ium-4-carboxylate
SMILES	C(#N)C(c1ccccc1)(c2ccccc2)CC[NH+]3CCC(CC3)(c4ccccc4)C(=O)[O-]
Canonical_SMILES	N#CC(c1ccccc1)(c1ccccc1)CC[N@@H+]1CC[C@@](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/h30H
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)/p+1
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:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-3.0604,5.6431,0;2.4144,-2.883,0;.4598,7.3011,0;-5.292,2.4555,0;1.4298,-3.0585,0;2.76,-1.9446,0;.6382,6.3171,0;-.4796,7.644,0;-5.4704,3.4395,0;-4.3526,2.1126,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.1305,5.6695,0;-1.2484,6.9964,0;-4.7017,4.0871,0;-3.5838,2.7603,0;1.1236,-1.3417,0;-1.0777,6.0058,0;-3.7545,3.7508,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-3.7047,6.4079,0;0,2.0104,0;-2.1086,-1.169,0;-.7807,-2.281,0;2.7354,-3.2663,0;.8422,7.6233,0;-5.6744,2.1334,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.1086,6.1477,0;-.5667,8.1364,0;-5.9408,3.6089,0;-4.2655,1.6203,0;.2922,-2.3757,0;2.2875,-.7048,0;-.0413,5.1775,0;-1.7181,7.1679,0;-4.7909,4.5791,0;-3.1141,2.5888,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	ChEBI4534_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4534_p7.sdf