CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34965 (11391)

Formula C₂₉H₂₇N₃O₃

MW 465.55

InChIKey FLOLVFLAXFXKBU-WUSLAWIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.9293

PSA 80.32

MR 135.506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.40088

PM7_Total_Energy_ev -5370.54335

PM7_Electronic_Energy_ev -53119.87712

PM7_Dipole_Debye 3.92404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 429.29

PM7_COSMO_Volue_cubic_ang 584.08

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 2.554171593687486

OPENEYE_Name benzyl ~{N}-[[2-[2-[2-(2-pyridyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate

SMILES c1ccc(cc1)COC(=O)NCc2ccccc2c3ccccc3C(=O)NCCc4ccccn4

Canonical_SMILES O=C(NCc1ccccc1c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1

InChI 1/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)/f/h31-32H

InChI_3D 1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)

AuxInfo 1/1/N:1,5,6,7,3,2,4,8,9,13,14,15,16,11,10,12,28,17,29,26,27,21,22,23,19,18,20,24,25,30,31,32,33,34,35/E:(2,3)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;d8;s2;s3;s4;s5;d6;s7;s8;s9;d10;d11s18;d12s18;d13s14;d15s19;d16;s20;;s22;s21;s23;s28;d17s23;s24s29;s25s26;d24;d25;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;/rC:5.4651,13.8893,0;6.0845,5.4925,0;1.1039,6.3865,0;6.0844,4.4925,0;4.5962,13.3944,0;6.3312,13.3893,0;1.1039,7.3866,0;;-.8675,.4975,0;5.2213,5.9976,0;1.967,5.8815,0;5.2124,3.9925,0;4.5932,12.3892,0;6.3282,12.3841,0;1.9759,7.8866,0;.8675,.4975,0;-.8675,1.5027,0;4.3493,5.4976,0;2.839,6.3815,0;4.3404,4.4925,0;5.4592,11.8789,0;2.8479,7.3866,0;.8675,1.5027,0;3.4729,3.995,0;4.5858,9.3815,0;3.7154,7.884,0;5.4563,10.8789,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;4.5829,8.3815,0;2.6084,4.4976,0;3.7213,9.884,0;5.4533,9.8789,0;5.4666,14.3893,0;6.5182,5.7412,0;.6701,6.1378,0;6.517,4.2418,0;4.1643,13.6463,0;6.7646,13.6386,0;.6713,7.6372,0;0,-.5,0;-1.3001,.2469,0;5.2235,6.4976,0;1.9648,5.3815,0;5.2124,3.4925,0;4.1587,12.1417,0;6.7612,12.1341,0;1.9759,8.3866,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9641,7.4503,0;3.4667,8.3178,0;4.9563,10.8804,0;5.9563,10.8775,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.9023,2.7438,0;5.0151,8.1302,0;

Duplicates ChEBI34965

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34965.sdf

Formula	C₂₉H₂₇N₃O₃
MW	465.55
InChIKey	FLOLVFLAXFXKBU-WUSLAWIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.9293
PSA	80.32
MR	135.506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.40088
PM7_Total_Energy_ev	-5370.54335
PM7_Electronic_Energy_ev	-53119.87712
PM7_Dipole_Debye	3.92404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	429.29
PM7_COSMO_Volue_cubic_ang	584.08
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	2.554171593687486
OPENEYE_Name	benzyl ~{N}-[[2-[2-[2-(2-pyridyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NCc2ccccc2c3ccccc3C(=O)NCCc4ccccn4
Canonical_SMILES	O=C(NCc1ccccc1c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1
InChI	1/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)/f/h31-32H
InChI_3D	1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)
AuxInfo	1/1/N:1,5,6,7,3,2,4,8,9,13,14,15,16,11,10,12,28,17,29,26,27,21,22,23,19,18,20,24,25,30,31,32,33,34,35/E:(2,3)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d1;s1;d3;;d8;s2;s3;s4;s5;d6;s7;s8;s9;d10;d11s18;d12s18;d13s14;d15s19;d16;s20;;s22;s21;s23;s28;d17s23;s24s29;s25s26;d24;d25;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;/rC:5.4651,13.8893,0;6.0845,5.4925,0;1.1039,6.3865,0;6.0844,4.4925,0;4.5962,13.3944,0;6.3312,13.3893,0;1.1039,7.3866,0;;-.8675,.4975,0;5.2213,5.9976,0;1.967,5.8815,0;5.2124,3.9925,0;4.5932,12.3892,0;6.3282,12.3841,0;1.9759,7.8866,0;.8675,.4975,0;-.8675,1.5027,0;4.3493,5.4976,0;2.839,6.3815,0;4.3404,4.4925,0;5.4592,11.8789,0;2.8479,7.3866,0;.8675,1.5027,0;3.4729,3.995,0;4.5858,9.3815,0;3.7154,7.884,0;5.4563,10.8789,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;4.5829,8.3815,0;2.6084,4.4976,0;3.7213,9.884,0;5.4533,9.8789,0;5.4666,14.3893,0;6.5182,5.7412,0;.6701,6.1378,0;6.517,4.2418,0;4.1643,13.6463,0;6.7646,13.6386,0;.6713,7.6372,0;0,-.5,0;-1.3001,.2469,0;5.2235,6.4976,0;1.9648,5.3815,0;5.2124,3.4925,0;4.1587,12.1417,0;6.7612,12.1341,0;1.9759,8.3866,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9641,7.4503,0;3.4667,8.3178,0;4.9563,10.8804,0;5.9563,10.8775,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.9023,2.7438,0;5.0151,8.1302,0;
Duplicates	ChEBI34965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34965.sdf