CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39916_p7 (12832)

Formula C₂₈H₄₂N₄O

MW 450.67

InChIKey AWOSZNMNWGRQCU-TYXDQCFXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.06

logP 5.4328

PSA 98.4

MR 141.116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 323.48196

PM7_Total_Energy_ev -5031.74304

PM7_Electronic_Energy_ev -47405.49964

PM7_Dipole_Debye 6.40445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.048

PM7_LUMO_Energy_ev -5.661

PM7_COSMO_Area_square_ang 525.75

PM7_COSMO_Volue_cubic_ang 605.01

PM7_Electron_Affinity_ev 5.661

PM7_Ionization_Energy_ev 13.048

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -9.3545

PM7_Electronigativity_ev 9.3545

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 11.846036313794503

OPENEYE_Name [(~{S})-amino-[4-[5-[4-[(~{S})-amino-[[(1~{R})-1-methylbutyl]ammonio]methyl]phenyl]-2-furyl]phenyl]methyl]-[(1~{R})-1-methylbutyl]ammonium

SMILES c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)[NH2+]C(C)CCC)C(N)[NH2+]C(C)CCC

Canonical_SMILES CCC[C@H]([NH2+][C@@H](c1ccc(cc1)c1ccc(o1)c1ccc(cc1)[C@H]([NH2+][C@@H](CCC)C)N)N)C

InChI 1/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/p+2/fC28H42N4O/h31-32H/q+2

InChI_3D 1S/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/p+2/t19-,20-,27+,28+/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,27,28,11,12,13,14,15,16,25,26,29,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10s12;;;;;s17;s18;s21;s22;s13;s14;s19s23;s20s24;s25;s26;s25s27;s26s28;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s31;s32;/rC:-1.4632,2.2391,0;-1.9986,.5888,0;3.0051,.5871,0;2.4712,2.238,0;-2.4193,2.5493,0;-2.9548,.899,0;3.9615,.8964,0;3.4277,2.5473,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.3065,.9518,0;1.3133,.9518,0;-7.5919,1.213,0;7.9552,-.0534,0;-3.7872,-.0215,0;6.7244,3.7526,0;-6.6407,.9044,0;7.6475,.8981,0;-5.6896,.5958,0;7.3398,1.8496,0;-4.1211,2.1895,0;5.1291,2.1857,0;-4.7384,.2871,0;7.0321,2.8011,0;-5.0723,2.4981,0;4.8215,3.1372,0;-4.4298,1.2383,0;6.0806,2.4934,0;.5008,1.5426,0;-1.0912,2.5733,0;-1.8938,.0999,0;2.8997,.0984,0;2.0996,2.5725,0;-2.522,3.0387,0;-3.3252,.5632,0;4.3316,.5602,0;3.5309,3.0365,0;-.2944,-.4041,0;1.2949,-.4049,0;-7.4376,1.6886,0;-7.7462,.7374,0;-8.0675,1.3673,0;7.4794,-.2072,0;8.4309,.1005,0;8.109,-.5291,0;-3.9415,-.4971,0;-3.6329,.4541,0;-3.3116,-.1758,0;7.2002,3.9064,0;6.5706,4.2283,0;6.2487,3.5987,0;-6.7951,.4288,0;-6.4864,1.38,0;8.1232,1.052,0;7.1718,.7443,0;-5.8439,.1202,0;-5.5352,1.0714,0;7.8156,2.0035,0;6.8641,1.6958,0;-3.9668,2.6651,0;5.283,1.71,0;-4.8927,-.1884,0;7.5079,2.9549,0;-5.1765,2.9872,0;-5.4437,2.1634,0;5.1566,3.5083,0;4.3325,3.2419,0;-4.9053,1.3926,0;6.2345,2.0177,0;-3.9542,1.084,0;5.9268,2.9692,0;

Duplicates ChEBI39916_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p7.sdf

Formula	C₂₈H₄₂N₄O
MW	450.67
InChIKey	AWOSZNMNWGRQCU-TYXDQCFXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.06
logP	5.4328
PSA	98.4
MR	141.116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	323.48196
PM7_Total_Energy_ev	-5031.74304
PM7_Electronic_Energy_ev	-47405.49964
PM7_Dipole_Debye	6.40445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.048
PM7_LUMO_Energy_ev	-5.661
PM7_COSMO_Area_square_ang	525.75
PM7_COSMO_Volue_cubic_ang	605.01
PM7_Electron_Affinity_ev	5.661
PM7_Ionization_Energy_ev	13.048
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-9.3545
PM7_Electronigativity_ev	9.3545
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	11.846036313794503
OPENEYE_Name	[(~{S})-amino-[4-[5-[4-[(~{S})-amino-[[(1~{R})-1-methylbutyl]ammonio]methyl]phenyl]-2-furyl]phenyl]methyl]-[(1~{R})-1-methylbutyl]ammonium
SMILES	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)[NH2+]C(C)CCC)C(N)[NH2+]C(C)CCC
Canonical_SMILES	CCC[C@H]([NH2+][C@@H](c1ccc(cc1)c1ccc(o1)c1ccc(cc1)[C@H]([NH2+][C@@H](CCC)C)N)N)C
InChI	1/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/p+2/fC28H42N4O/h31-32H/q+2
InChI_3D	1S/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/p+2/t19-,20-,27+,28+/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,27,28,11,12,13,14,15,16,25,26,29,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10s12;;;;;s17;s18;s21;s22;s13;s14;s19s23;s20s24;s25;s26;s25s27;s26s28;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s31;s32;/rC:-1.4632,2.2391,0;-1.9986,.5888,0;3.0051,.5871,0;2.4712,2.238,0;-2.4193,2.5493,0;-2.9548,.899,0;3.9615,.8964,0;3.4277,2.5473,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.1699,1.8809,0;4.1777,1.8781,0;-.3065,.9518,0;1.3133,.9518,0;-7.5919,1.213,0;7.9552,-.0534,0;-3.7872,-.0215,0;6.7244,3.7526,0;-6.6407,.9044,0;7.6475,.8981,0;-5.6896,.5958,0;7.3398,1.8496,0;-4.1211,2.1895,0;5.1291,2.1857,0;-4.7384,.2871,0;7.0321,2.8011,0;-5.0723,2.4981,0;4.8215,3.1372,0;-4.4298,1.2383,0;6.0806,2.4934,0;.5008,1.5426,0;-1.0912,2.5733,0;-1.8938,.0999,0;2.8997,.0984,0;2.0996,2.5725,0;-2.522,3.0387,0;-3.3252,.5632,0;4.3316,.5602,0;3.5309,3.0365,0;-.2944,-.4041,0;1.2949,-.4049,0;-7.4376,1.6886,0;-7.7462,.7374,0;-8.0675,1.3673,0;7.4794,-.2072,0;8.4309,.1005,0;8.109,-.5291,0;-3.9415,-.4971,0;-3.6329,.4541,0;-3.3116,-.1758,0;7.2002,3.9064,0;6.5706,4.2283,0;6.2487,3.5987,0;-6.7951,.4288,0;-6.4864,1.38,0;8.1232,1.052,0;7.1718,.7443,0;-5.8439,.1202,0;-5.5352,1.0714,0;7.8156,2.0035,0;6.8641,1.6958,0;-3.9668,2.6651,0;5.283,1.71,0;-4.8927,-.1884,0;7.5079,2.9549,0;-5.1765,2.9872,0;-5.4437,2.1634,0;5.1566,3.5083,0;4.3325,3.2419,0;-4.9053,1.3926,0;6.2345,2.0177,0;-3.9542,1.084,0;5.9268,2.9692,0;
Duplicates	ChEBI39916_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p7.sdf