CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04778_p0 (5110)

Formula C₁₈H₂₆N₄O₂

MW 330.43

InChIKey LPSXGZAUAOMRNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 1.46

logP 2.647

PSA 102.57

MR 95.0631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.07581

PM7_Total_Energy_ev -3896.3278

PM7_Electronic_Energy_ev -31646.68216

PM7_Dipole_Debye 6.02405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 365.67

PM7_COSMO_Volue_cubic_ang 424.24

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -4.2125

PM7_Electronigativity_ev 4.2125

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 2.1107596348281192

OPENEYE_Name 2-[[(~{R})-[4-(aminomethyl)anilino]-[[(1~{R})-1-phenylethyl]amino]methyl]amino]ethane-1,1-diol

SMILES c1ccc(cc1)C(C)NC(Nc2ccc(cc2)CN)NCC(O)O

Canonical_SMILES NCc1ccc(cc1)N[C@@H](N[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

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/t13-,18-/m1/s1

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.342,5.2552,0;3.4745,3.7527,0;3.4715,5.7578,0;2.604,4.2553,0;4.3391,4.2552,0;0,2.0104,0;2.5981,5.2604,0;-1,3.7604,0;5.2052,3.7552,0;.866,6.9925,0;0,3.7604,0;1.366,7.8585,0;.866,5.2604,0;6.0712,3.2552,0;1.7321,5.7604,0;.366,6.1264,0;0,4.7604,0;.5,8.3585,0;2.232,7.3585,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7754,5.5046,0;3.4753,3.2527,0;3.473,6.2578,0;2.1717,4.004,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;4.9552,3.3222,0;5.4552,4.1882,0;1.299,6.7425,0;.433,7.2425,0;.5,3.7604,0;1.616,8.2915,0;1.116,4.8274,0;6.0712,2.7552,0;6.5042,3.5052,0;1.732,6.2604,0;-.134,6.1264,0;-.433,5.0104,0;.5,8.8585,0;2.6651,7.6085,0;

Duplicates DB04778_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p0.sdf

Formula	C₁₈H₂₆N₄O₂
MW	330.43
InChIKey	LPSXGZAUAOMRNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	1.46
logP	2.647
PSA	102.57
MR	95.0631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.07581
PM7_Total_Energy_ev	-3896.3278
PM7_Electronic_Energy_ev	-31646.68216
PM7_Dipole_Debye	6.02405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	365.67
PM7_COSMO_Volue_cubic_ang	424.24
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-4.2125
PM7_Electronigativity_ev	4.2125
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	2.1107596348281192
OPENEYE_Name	2-[[(~{R})-[4-(aminomethyl)anilino]-[[(1~{R})-1-phenylethyl]amino]methyl]amino]ethane-1,1-diol
SMILES	c1ccc(cc1)C(C)NC(Nc2ccc(cc2)CN)NCC(O)O
Canonical_SMILES	NCc1ccc(cc1)N[C@@H](N[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
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/t13-,18-/m1/s1
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.342,5.2552,0;3.4745,3.7527,0;3.4715,5.7578,0;2.604,4.2553,0;4.3391,4.2552,0;0,2.0104,0;2.5981,5.2604,0;-1,3.7604,0;5.2052,3.7552,0;.866,6.9925,0;0,3.7604,0;1.366,7.8585,0;.866,5.2604,0;6.0712,3.2552,0;1.7321,5.7604,0;.366,6.1264,0;0,4.7604,0;.5,8.3585,0;2.232,7.3585,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7754,5.5046,0;3.4753,3.2527,0;3.473,6.2578,0;2.1717,4.004,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;4.9552,3.3222,0;5.4552,4.1882,0;1.299,6.7425,0;.433,7.2425,0;.5,3.7604,0;1.616,8.2915,0;1.116,4.8274,0;6.0712,2.7552,0;6.5042,3.5052,0;1.732,6.2604,0;-.134,6.1264,0;-.433,5.0104,0;.5,8.8585,0;2.6651,7.6085,0;
Duplicates	DB04778_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04778_p0.sdf