CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34097_p0 (10665)

Formula C₂₂H₃₄N₄O

MW 370.54

InChIKey ZUINPPQIQARTKX-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 4.0698

PSA 79.18

MR 113.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.60642

PM7_Total_Energy_ev -4201.39696

PM7_Electronic_Energy_ev -39219.44342

PM7_Dipole_Debye 4.73427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 387.76

PM7_COSMO_Volue_cubic_ang 514.79

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 3.118076697294538

OPENEYE_Name ~{N}-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(1-naphthyl)acetamide

SMILES c1ccc2c(c1)cccc2CC(=O)NCCCNCCCCNCCCN

Canonical_SMILES NCCCNCCCCNCCCNC(=O)Cc1cccc2c1cccc2

InChI 1/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)/f/h26H

InChI_3D 1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)

AuxInfo 1/1/N:1,2,13,14,3,15,16,4,6,7,5,19,17,18,21,22,20,12,8,10,9,11,23,25,26,24,27/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10s11;;s13;;;s13;s14;s15;s16;s15;s16;s19;s11s20;s17s21;s18s22;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5959,3.5124,0;2.5985,2.5124,0;4.3119,9.517,0;3.4472,9.0147,0;6.0359,12.5216,0;1.7232,6.0101,0;5.1766,10.0193,0;2.5825,8.5124,0;6.0332,13.5216,0;1.7258,5.0101,0;6.0386,11.5216,0;1.7205,7.0101,0;6.0306,14.5216,0;1.7285,4.0101,0;6.0412,10.5216,0;1.7178,8.0101,0;3.4605,4.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0985,2.5111,0;3.0985,2.5137,0;4.0607,9.9493,0;4.563,9.0847,0;3.6983,8.5823,0;3.196,9.447,0;6.5359,12.523,0;5.5359,12.5203,0;1.2232,6.0087,0;2.2232,6.0114,0;4.9254,10.4517,0;5.4277,9.587,0;2.8337,8.08,0;2.3313,8.9447,0;5.5332,13.5203,0;6.5332,13.5229,0;2.2258,5.0114,0;1.2258,5.0087,0;6.5386,11.523,0;5.5386,11.5203,0;1.2205,7.0087,0;2.2205,7.0114,0;5.5969,14.7704,0;6.4629,14.7728,0;1.2962,3.7589,0;6.4749,10.2728,0;1.2841,8.2589,0;

Duplicates ChEBI34097_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p0.sdf

Formula	C₂₂H₃₄N₄O
MW	370.54
InChIKey	ZUINPPQIQARTKX-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	4.0698
PSA	79.18
MR	113.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.60642
PM7_Total_Energy_ev	-4201.39696
PM7_Electronic_Energy_ev	-39219.44342
PM7_Dipole_Debye	4.73427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	387.76
PM7_COSMO_Volue_cubic_ang	514.79
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	3.118076697294538
OPENEYE_Name	~{N}-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(1-naphthyl)acetamide
SMILES	c1ccc2c(c1)cccc2CC(=O)NCCCNCCCCNCCCN
Canonical_SMILES	NCCCNCCCCNCCCNC(=O)Cc1cccc2c1cccc2
InChI	1/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)/f/h26H
InChI_3D	1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)
AuxInfo	1/1/N:1,2,13,14,3,15,16,4,6,7,5,19,17,18,21,22,20,12,8,10,9,11,23,25,26,24,27/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10s11;;s13;;;s13;s14;s15;s16;s15;s16;s19;s11s20;s17s21;s18s22;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5959,3.5124,0;2.5985,2.5124,0;4.3119,9.517,0;3.4472,9.0147,0;6.0359,12.5216,0;1.7232,6.0101,0;5.1766,10.0193,0;2.5825,8.5124,0;6.0332,13.5216,0;1.7258,5.0101,0;6.0386,11.5216,0;1.7205,7.0101,0;6.0306,14.5216,0;1.7285,4.0101,0;6.0412,10.5216,0;1.7178,8.0101,0;3.4605,4.0147,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;2.0985,2.5111,0;3.0985,2.5137,0;4.0607,9.9493,0;4.563,9.0847,0;3.6983,8.5823,0;3.196,9.447,0;6.5359,12.523,0;5.5359,12.5203,0;1.2232,6.0087,0;2.2232,6.0114,0;4.9254,10.4517,0;5.4277,9.587,0;2.8337,8.08,0;2.3313,8.9447,0;5.5332,13.5203,0;6.5332,13.5229,0;2.2258,5.0114,0;1.2258,5.0087,0;6.5386,11.523,0;5.5386,11.5203,0;1.2205,7.0087,0;2.2205,7.0114,0;5.5969,14.7704,0;6.4629,14.7728,0;1.2962,3.7589,0;6.4749,10.2728,0;1.2841,8.2589,0;
Duplicates	ChEBI34097_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p0.sdf