CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41794_p0 (13059)

Formula C₂₄H₂₈N₄O

MW 388.51

InChIKey YKBBTHHMEIPZMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

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 0

XLogP3 0

XLogP 4.33

logP 6.2146

PSA 89.24

MR 115.144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.44329

PM7_Total_Energy_ev -4361.69563

PM7_Electronic_Energy_ev -36544.09511

PM7_Dipole_Debye 3.63311

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 437.42

PM7_COSMO_Volue_cubic_ang 495.65

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 2.631237006237006

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

SMILES c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CC4)C(N)NC5CC5

Canonical_SMILES N[C@H](c1ccc(cc1)c1ccc(o1)c1ccc(cc1)[C@@H](NC1CC1)N)NC1CC1

InChI 1/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2

InChI_3D 1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,17,18,19,20,9,10,11,12,13,14,21,22,15,16,23,24,25,26,27,28,29/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)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10s12;;s17;;s19;s17s18;s19s20;s13;s14;s23;s24;s21s23;s22s24;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;/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;-7.3188,2.6761,0;-7.4579,1.6858,0;8.3273,2.6692,0;8.4654,1.6787,0;-6.5286,2.0602,0;7.5365,2.054,0;-4.8345,2.421,0;5.8428,2.4165,0;-4.5259,3.3722,0;5.5351,3.368,0;-5.7857,2.7296,0;6.7943,2.7242,0;.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;-7.7944,2.8304,0;-7.0844,3.1177,0;-7.3543,1.1967,0;-7.9576,1.6685,0;8.803,2.823,0;8.0933,3.111,0;8.3613,1.1897,0;8.9651,1.661,0;-6.2637,1.6361,0;7.2712,1.6302,0;-4.9888,1.9454,0;5.9966,1.9408,0;-4.8606,3.7436,0;-4.0369,3.4763,0;5.8702,3.7391,0;5.0462,3.4726,0;-5.8899,3.2186,0;6.8989,3.2131,0;

Duplicates ChEBI41794_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p0.sdf

Formula	C₂₄H₂₈N₄O
MW	388.51
InChIKey	YKBBTHHMEIPZMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
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	0
XLogP3	0
XLogP	4.33
logP	6.2146
PSA	89.24
MR	115.144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.44329
PM7_Total_Energy_ev	-4361.69563
PM7_Electronic_Energy_ev	-36544.09511
PM7_Dipole_Debye	3.63311
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	437.42
PM7_COSMO_Volue_cubic_ang	495.65
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	2.631237006237006
OPENEYE_Name	(1~{S})-1-[4-[5-[4-[(~{R})-amino-(cyclopropylamino)methyl]phenyl]-2-furyl]phenyl]-~{N}'-cyclopropyl-methanediamine
SMILES	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CC4)C(N)NC5CC5
Canonical_SMILES	N[C@H](c1ccc(cc1)c1ccc(o1)c1ccc(cc1)[C@@H](NC1CC1)N)NC1CC1
InChI	1/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2
InChI_3D	1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,17,18,19,20,9,10,11,12,13,14,21,22,15,16,23,24,25,26,27,28,29/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)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10s12;;s17;;s19;s17s18;s19s20;s13;s14;s23;s24;s21s23;s22s24;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;/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;-7.3188,2.6761,0;-7.4579,1.6858,0;8.3273,2.6692,0;8.4654,1.6787,0;-6.5286,2.0602,0;7.5365,2.054,0;-4.8345,2.421,0;5.8428,2.4165,0;-4.5259,3.3722,0;5.5351,3.368,0;-5.7857,2.7296,0;6.7943,2.7242,0;.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;-7.7944,2.8304,0;-7.0844,3.1177,0;-7.3543,1.1967,0;-7.9576,1.6685,0;8.803,2.823,0;8.0933,3.111,0;8.3613,1.1897,0;8.9651,1.661,0;-6.2637,1.6361,0;7.2712,1.6302,0;-4.9888,1.9454,0;5.9966,1.9408,0;-4.8606,3.7436,0;-4.0369,3.4763,0;5.8702,3.7391,0;5.0462,3.4726,0;-5.8899,3.2186,0;6.8989,3.2131,0;
Duplicates	ChEBI41794_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p0.sdf