CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34097_p7 (10666)

Formula C₂₂H₃₇N₄O

MW 373.56

InChIKey ZUINPPQIQARTKX-QPXKUPKWNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP -0.1815

PSA 89.96

MR 116.877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 537.3143

PM7_Total_Energy_ev -4216.98865

PM7_Electronic_Energy_ev -40564.28476

PM7_Dipole_Debye 25.532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.827

PM7_LUMO_Energy_ev -8.865

PM7_COSMO_Area_square_ang 396.13

PM7_COSMO_Volue_cubic_ang 511.12

PM7_Electron_Affinity_ev 8.865

PM7_Ionization_Energy_ev 15.827

PM7_Energy_Gap_ev 6.962

PM7_Global_Hardness_ev 3.481

PM7_Global_Softness_ev 0.2872737719046251

PM7_Chemical_Potential_ev -12.346

PM7_Electronigativity_ev 12.346

PM7_Back_Donation_Energy_ev -0.87025

PM7_Electrophilicity_ev 21.893667911519678

OPENEYE_Name 3-azaniumylpropyl-[4-[3-[[2-(1-naphthyl)acetyl]amino]propylammonio]butyl]ammonium

SMILES c1ccc2c(c1)cccc2CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]

Canonical_SMILES [NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=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)/p+3/fC22H37N4O/h23-26H/q+3

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)/p+3

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:64nCCCCCCCCCCCCCCCCCCCCCCN+NN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;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;-4.3243,.4939,0;-3.4596,.9962,0;-7.7831,-1.5154,0;-.0009,3.0055,0;-5.189,-.0084,0;-2.5949,1.4985,0;-8.6477,-2.0177,0;.8638,3.5078,0;-6.9184,-1.013,0;-.8656,2.5031,0;-9.5124,-2.52,0;1.7285,4.0101,0;-6.0537,-.5107,0;-1.7302,2.0008,0;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;-4.5755,.9262,0;-4.0732,.0616,0;-3.2085,.5639,0;-3.7108,1.4285,0;-7.5319,-1.9477,0;-8.0342,-1.083,0;-.252,3.4378,0;.2503,2.5731,0;-5.4401,.4239,0;-4.9378,-.4408,0;-2.3438,1.0662,0;-2.8461,1.9309,0;-8.8989,-1.5853,0;-8.3966,-2.45,0;1.115,3.0754,0;.6127,3.9401,0;-6.6672,-1.4454,0;-7.1695,-.5807,0;-1.1167,2.9355,0;-.6144,2.0708,0;-9.7636,-2.0876,0;-9.2613,-2.9523,0;1.7272,4.5101,0;-6.3048,-.0784,0;-1.4791,1.5685,0;-9.9448,-2.7711,0;-5.8025,-.9431,0;-1.9814,2.4332,0;

Duplicates ChEBI34097_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p7.sdf

Formula	C₂₂H₃₇N₄O
MW	373.56
InChIKey	ZUINPPQIQARTKX-QPXKUPKWNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	-0.1815
PSA	89.96
MR	116.877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	537.3143
PM7_Total_Energy_ev	-4216.98865
PM7_Electronic_Energy_ev	-40564.28476
PM7_Dipole_Debye	25.532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.827
PM7_LUMO_Energy_ev	-8.865
PM7_COSMO_Area_square_ang	396.13
PM7_COSMO_Volue_cubic_ang	511.12
PM7_Electron_Affinity_ev	8.865
PM7_Ionization_Energy_ev	15.827
PM7_Energy_Gap_ev	6.962
PM7_Global_Hardness_ev	3.481
PM7_Global_Softness_ev	0.2872737719046251
PM7_Chemical_Potential_ev	-12.346
PM7_Electronigativity_ev	12.346
PM7_Back_Donation_Energy_ev	-0.87025
PM7_Electrophilicity_ev	21.893667911519678
OPENEYE_Name	3-azaniumylpropyl-[4-[3-[[2-(1-naphthyl)acetyl]amino]propylammonio]butyl]ammonium
SMILES	c1ccc2c(c1)cccc2CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=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)/p+3/fC22H37N4O/h23-26H/q+3
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)/p+3
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:64nCCCCCCCCCCCCCCCCCCCCCCN+NN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;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;-4.3243,.4939,0;-3.4596,.9962,0;-7.7831,-1.5154,0;-.0009,3.0055,0;-5.189,-.0084,0;-2.5949,1.4985,0;-8.6477,-2.0177,0;.8638,3.5078,0;-6.9184,-1.013,0;-.8656,2.5031,0;-9.5124,-2.52,0;1.7285,4.0101,0;-6.0537,-.5107,0;-1.7302,2.0008,0;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;-4.5755,.9262,0;-4.0732,.0616,0;-3.2085,.5639,0;-3.7108,1.4285,0;-7.5319,-1.9477,0;-8.0342,-1.083,0;-.252,3.4378,0;.2503,2.5731,0;-5.4401,.4239,0;-4.9378,-.4408,0;-2.3438,1.0662,0;-2.8461,1.9309,0;-8.8989,-1.5853,0;-8.3966,-2.45,0;1.115,3.0754,0;.6127,3.9401,0;-6.6672,-1.4454,0;-7.1695,-.5807,0;-1.1167,2.9355,0;-.6144,2.0708,0;-9.7636,-2.0876,0;-9.2613,-2.9523,0;1.7272,4.5101,0;-6.3048,-.0784,0;-1.4791,1.5685,0;-9.9448,-2.7711,0;-5.8025,-.9431,0;-1.9814,2.4332,0;
Duplicates	ChEBI34097_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34097_p7.sdf