CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04778_p7 (5111)

Formula C₁₈H₂₈N₄O₂

MW 332.44

InChIKey LPSXGZAUAOMRNU-ZREYGLCMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 1.46

logP -0.1872

PSA 108.77

MR 97.5785

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 315.75335

PM7_Total_Energy_ev -3908.13292

PM7_Electronic_Energy_ev -32491.16883

PM7_Dipole_Debye 13.33005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.712

PM7_LUMO_Energy_ev -6.109

PM7_COSMO_Area_square_ang 369.15

PM7_COSMO_Volue_cubic_ang 424.69

PM7_Electron_Affinity_ev 6.109

PM7_Ionization_Energy_ev 14.712

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -10.4105

PM7_Electronigativity_ev 10.4105

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 12.597757787980937

OPENEYE_Name [(~{S})-[4-(azaniumylmethyl)anilino]-(2,2-dihydroxyethylamino)methyl]-[(1~{R})-1-phenylethyl]ammonium

SMILES c1ccc(cc1)C(C)[NH2+]C(Nc2ccc(cc2)C[NH3+])NCC(O)O

Canonical_SMILES [NH3+]Cc1ccc(cc1)N[C@@H]([NH2+][C@@H](c1ccccc1)C)NCC(O)O

InChI 1/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/p+2/fC18H28N4O2/h19,21H/q+2

InChI_3D 1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/p+2/t13-,18-/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,9,14,15,16,10,11,12,17,18,19,21,22,20,23,24/E:(3,4)(5,6)(7,8)(9,10)(23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s10;;s11s13;s15;;s14;s12s18;s15s18;s16s18;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2595,4.8906,0;4.392,6.3931,0;4.389,4.388,0;3.5215,5.8905,0;5.2566,5.8906,0;0,2.0104,0;3.5155,4.8854,0;-1,3.0104,0;6.1226,6.3906,0;3.5,2.1444,0;0,3.0104,0;4,1.2783,0;2,3.0104,0;6.9887,6.8906,0;2,4.0104,0;3,3.0104,0;1,3.0104,0;4.866,1.7783,0;3.134,.7783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6929,4.6412,0;4.3927,6.8931,0;4.3905,3.888,0;3.0892,6.1418,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;5.8726,6.8236,0;6.3726,5.9576,0;3.067,1.8944,0;3.933,2.3944,0;0,3.5104,0;4.25,.8453,0;2,2.5104,0;6.7387,7.3236,0;7.4217,7.1406,0;1.567,4.2604,0;3.25,3.4434,0;1,3.5104,0;5.299,1.5283,0;3.134,.2783,0;7.2387,6.4576,0;1,2.5104,0;

Duplicates DB04778_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p7.sdf

Formula	C₁₈H₂₈N₄O₂
MW	332.44
InChIKey	LPSXGZAUAOMRNU-ZREYGLCMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	1.46
logP	-0.1872
PSA	108.77
MR	97.5785
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	315.75335
PM7_Total_Energy_ev	-3908.13292
PM7_Electronic_Energy_ev	-32491.16883
PM7_Dipole_Debye	13.33005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.712
PM7_LUMO_Energy_ev	-6.109
PM7_COSMO_Area_square_ang	369.15
PM7_COSMO_Volue_cubic_ang	424.69
PM7_Electron_Affinity_ev	6.109
PM7_Ionization_Energy_ev	14.712
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-10.4105
PM7_Electronigativity_ev	10.4105
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	12.597757787980937
OPENEYE_Name	[(~{S})-[4-(azaniumylmethyl)anilino]-(2,2-dihydroxyethylamino)methyl]-[(1~{R})-1-phenylethyl]ammonium
SMILES	c1ccc(cc1)C(C)[NH2+]C(Nc2ccc(cc2)C[NH3+])NCC(O)O
Canonical_SMILES	[NH3+]Cc1ccc(cc1)N[C@@H]([NH2+][C@@H](c1ccccc1)C)NCC(O)O
InChI	1/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/p+2/fC18H28N4O2/h19,21H/q+2
InChI_3D	1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/p+2/t13-,18-/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,9,14,15,16,10,11,12,17,18,19,21,22,20,23,24/E:(3,4)(5,6)(7,8)(9,10)(23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s10;;s11s13;s15;;s14;s12s18;s15s18;s16s18;s17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2595,4.8906,0;4.392,6.3931,0;4.389,4.388,0;3.5215,5.8905,0;5.2566,5.8906,0;0,2.0104,0;3.5155,4.8854,0;-1,3.0104,0;6.1226,6.3906,0;3.5,2.1444,0;0,3.0104,0;4,1.2783,0;2,3.0104,0;6.9887,6.8906,0;2,4.0104,0;3,3.0104,0;1,3.0104,0;4.866,1.7783,0;3.134,.7783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6929,4.6412,0;4.3927,6.8931,0;4.3905,3.888,0;3.0892,6.1418,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;5.8726,6.8236,0;6.3726,5.9576,0;3.067,1.8944,0;3.933,2.3944,0;0,3.5104,0;4.25,.8453,0;2,2.5104,0;6.7387,7.3236,0;7.4217,7.1406,0;1.567,4.2604,0;3.25,3.4434,0;1,3.5104,0;5.299,1.5283,0;3.134,.2783,0;7.2387,6.4576,0;1,2.5104,0;
Duplicates	DB04778_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p7.sdf