CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41794_p7 (13060)

Formula C₂₄H₃₀N₄O

MW 390.53

InChIKey YKBBTHHMEIPZMC-BCWNKDNENA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

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 0

XLogP3 0

XLogP 4.33

logP 3.3804

PSA 98.4

MR 117.66

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 427.09973

PM7_Total_Energy_ev -4375.03453

PM7_Electronic_Energy_ev -37405.49722

PM7_Dipole_Debye 10.18712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.08

PM7_LUMO_Energy_ev -5.705

PM7_COSMO_Area_square_ang 437.89

PM7_COSMO_Volue_cubic_ang 507.34

PM7_Electron_Affinity_ev 5.705

PM7_Ionization_Energy_ev 13.08

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -9.3925

PM7_Electronigativity_ev 9.3925

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 11.96190593220339

OPENEYE_Name [(~{S})-amino-[4-[5-[4-[(~{R})-amino-(cyclopropylammonio)methyl]phenyl]-2-furyl]phenyl]methyl]-cyclopropyl-ammonium

SMILES c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)[NH2+]C4CC4)C(N)[NH2+]C5CC5

Canonical_SMILES N[C@H](c1ccc(cc1)c1ccc(o1)c1ccc(cc1)[C@@H]([NH2+]C1CC1)N)[NH2+]C1CC1

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/p+2/fC24H30N4O/h27-28H/q+2

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/p+2/t23-,24+

AuxInfo 1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/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;-6.6755,-.0565,0;-6.3009,-.9836,0;8.9291,2.3777,0;9.4605,3.2248,0;-5.6832,-.1948,0;8.4594,3.2626,0;-4.8345,2.421,0;5.8428,2.4165,0;-5.7857,2.7296,0;5.5351,3.368,0;-5.1431,1.4698,0;6.7943,2.7242,0;.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;-7.1646,-.1606,0;-6.6934,.4432,0;-5.9666,-1.3554,0;-6.725,-1.2485,0;9.3002,2.0426,0;8.5348,2.0703,0;9.5657,3.7136,0;9.9237,3.0365,0;-5.2418,-.4296,0;8.3908,3.7579,0;-4.6802,2.8966,0;5.9966,1.9408,0;-5.8899,3.2186,0;-6.1571,2.3949,0;5.8702,3.7391,0;5.0462,3.4726,0;-4.6675,1.3155,0;6.6404,3.1999,0;-5.6187,1.6241,0;6.9481,2.2484,0;

Duplicates ChEBI41794_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p7.sdf

Formula	C₂₄H₃₀N₄O
MW	390.53
InChIKey	YKBBTHHMEIPZMC-BCWNKDNENA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
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	0
XLogP3	0
XLogP	4.33
logP	3.3804
PSA	98.4
MR	117.66
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	427.09973
PM7_Total_Energy_ev	-4375.03453
PM7_Electronic_Energy_ev	-37405.49722
PM7_Dipole_Debye	10.18712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.08
PM7_LUMO_Energy_ev	-5.705
PM7_COSMO_Area_square_ang	437.89
PM7_COSMO_Volue_cubic_ang	507.34
PM7_Electron_Affinity_ev	5.705
PM7_Ionization_Energy_ev	13.08
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-9.3925
PM7_Electronigativity_ev	9.3925
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	11.96190593220339
OPENEYE_Name	[(~{S})-amino-[4-[5-[4-[(~{R})-amino-(cyclopropylammonio)methyl]phenyl]-2-furyl]phenyl]methyl]-cyclopropyl-ammonium
SMILES	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)[NH2+]C4CC4)C(N)[NH2+]C5CC5
Canonical_SMILES	N[C@H](c1ccc(cc1)c1ccc(o1)c1ccc(cc1)[C@@H]([NH2+]C1CC1)N)[NH2+]C1CC1
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/p+2/fC24H30N4O/h27-28H/q+2
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/p+2/t23-,24+
AuxInfo	1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/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;-6.6755,-.0565,0;-6.3009,-.9836,0;8.9291,2.3777,0;9.4605,3.2248,0;-5.6832,-.1948,0;8.4594,3.2626,0;-4.8345,2.421,0;5.8428,2.4165,0;-5.7857,2.7296,0;5.5351,3.368,0;-5.1431,1.4698,0;6.7943,2.7242,0;.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;-7.1646,-.1606,0;-6.6934,.4432,0;-5.9666,-1.3554,0;-6.725,-1.2485,0;9.3002,2.0426,0;8.5348,2.0703,0;9.5657,3.7136,0;9.9237,3.0365,0;-5.2418,-.4296,0;8.3908,3.7579,0;-4.6802,2.8966,0;5.9966,1.9408,0;-5.8899,3.2186,0;-6.1571,2.3949,0;5.8702,3.7391,0;5.0462,3.4726,0;-4.6675,1.3155,0;6.6404,3.1999,0;-5.6187,1.6241,0;6.9481,2.2484,0;
Duplicates	ChEBI41794_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41794_p7.sdf