CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39916_p0 (12831)

Formula C₂₈H₄₀N₄O

MW 448.65

InChIKey AWOSZNMNWGRQCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.06

logP 8.267

PSA 89.24

MR 138.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.13021

PM7_Total_Energy_ev -5017.97422

PM7_Electronic_Energy_ev -46063.03254

PM7_Dipole_Debye 3.1353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 528.19

PM7_COSMO_Volue_cubic_ang 600.39

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.631192595241191

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

SMILES c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC(C)CCC)C(N)NC(C)CCC

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

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/t19-,20-,27+,28+/m1/s1

AuxInfo 1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;3.0051,.5871,0;2.4712,2.238,0;-2.9548,.899,0;-2.4193,2.5493,0;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;-2.9667,6.1233,0;8.4319,2.0997,0;-5.8648,4.8579,0;5.463,4.7804,0;-3.7096,5.4539,0;7.6897,2.7698,0;-4.4525,4.7845,0;6.9475,3.44,0;-4.8345,2.421,0;5.8428,2.4165,0;-5.1953,4.115,0;6.2053,4.1102,0;-5.1431,1.4698,0;6.1505,1.465,0;-4.5259,3.3722,0;5.5351,3.368,0;.5008,1.5426,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.8997,.0984,0;2.0996,2.5725,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3316,.5602,0;3.5309,3.0365,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.3014,6.4948,0;-2.632,5.7519,0;-2.5953,6.4581,0;8.767,2.4708,0;8.0968,1.7286,0;8.803,1.7646,0;-6.2362,4.5232,0;-5.4933,5.1926,0;-6.1995,5.2293,0;5.7981,5.1515,0;5.128,4.4093,0;5.0919,5.1154,0;-3.3749,5.0825,0;-4.0443,5.8253,0;7.3546,2.3987,0;8.0248,3.141,0;-4.1177,4.413,0;-4.7872,5.1559,0;6.6124,3.0689,0;7.2825,3.8111,0;-5.3101,2.5753,0;6.3185,2.5703,0;-5.5668,3.7803,0;6.5403,4.4813,0;-4.8084,1.0984,0;-5.6322,1.3656,0;5.8154,1.0939,0;6.6394,1.3604,0;-4.0369,3.4763,0;5.0462,3.4726,0;

Duplicates ChEBI39916_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p0.sdf

Formula	C₂₈H₄₀N₄O
MW	448.65
InChIKey	AWOSZNMNWGRQCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.06
logP	8.267
PSA	89.24
MR	138.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.13021
PM7_Total_Energy_ev	-5017.97422
PM7_Electronic_Energy_ev	-46063.03254
PM7_Dipole_Debye	3.1353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	528.19
PM7_COSMO_Volue_cubic_ang	600.39
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.631192595241191
OPENEYE_Name	(1~{S})-1-[4-[5-[4-[(~{S})-amino-[[(1~{R})-1-methylbutyl]amino]methyl]phenyl]-2-furyl]phenyl]-~{N}'-[(1~{R})-1-methylbutyl]methanediamine
SMILES	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC(C)CCC)C(N)NC(C)CCC
Canonical_SMILES	CCC[C@H](N[C@@H](c1ccc(cc1)c1ccc(o1)c1ccc(cc1)[C@H](N[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
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/t19-,20-,27+,28+/m1/s1
AuxInfo	1/0/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)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;3.0051,.5871,0;2.4712,2.238,0;-2.9548,.899,0;-2.4193,2.5493,0;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;-2.9667,6.1233,0;8.4319,2.0997,0;-5.8648,4.8579,0;5.463,4.7804,0;-3.7096,5.4539,0;7.6897,2.7698,0;-4.4525,4.7845,0;6.9475,3.44,0;-4.8345,2.421,0;5.8428,2.4165,0;-5.1953,4.115,0;6.2053,4.1102,0;-5.1431,1.4698,0;6.1505,1.465,0;-4.5259,3.3722,0;5.5351,3.368,0;.5008,1.5426,0;-1.8938,.0999,0;-1.0912,2.5733,0;2.8997,.0984,0;2.0996,2.5725,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3316,.5602,0;3.5309,3.0365,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.3014,6.4948,0;-2.632,5.7519,0;-2.5953,6.4581,0;8.767,2.4708,0;8.0968,1.7286,0;8.803,1.7646,0;-6.2362,4.5232,0;-5.4933,5.1926,0;-6.1995,5.2293,0;5.7981,5.1515,0;5.128,4.4093,0;5.0919,5.1154,0;-3.3749,5.0825,0;-4.0443,5.8253,0;7.3546,2.3987,0;8.0248,3.141,0;-4.1177,4.413,0;-4.7872,5.1559,0;6.6124,3.0689,0;7.2825,3.8111,0;-5.3101,2.5753,0;6.3185,2.5703,0;-5.5668,3.7803,0;6.5403,4.4813,0;-4.8084,1.0984,0;-5.6322,1.3656,0;5.8154,1.0939,0;6.6394,1.3604,0;-4.0369,3.4763,0;5.0462,3.4726,0;
Duplicates	ChEBI39916_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39916_p0.sdf