CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00243_s0_p7 (191)

Formula C₂₄H₃₄N₃O₄

MW 428.55

InChIKey XKLMZUWKNUAPSZ-UMRRFWKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.471

PSA 75.47

MR 130.473

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.86389

PM7_Total_Energy_ev -5139.47863

PM7_Electronic_Energy_ev -47523.16448

PM7_Dipole_Debye 10.01318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.667

PM7_LUMO_Energy_ev -3.333

PM7_COSMO_Area_square_ang 445.52

PM7_COSMO_Volue_cubic_ang 543.42

PM7_Electron_Affinity_ev 3.333

PM7_Ionization_Energy_ev 10.667

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -7

PM7_Electronigativity_ev 7

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 6.681210799018271

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)-2-[4-[(2~{S})-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-4-ium-1-yl]acetamide

SMILES c1ccc(c(c1)OC)OCC(C[NH+]2CCN(CC2)CC(=O)Nc3c(cccc3C)C)O

Canonical_SMILES COc1ccccc1OC[C@H](C[NH+]1CCN(CC1)CC(=O)Nc1c(C)cccc1C)O

InChI 1/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/p+1/fC24H34N3O4/h25-26H/q+1

InChI_3D 1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/p+1/t20-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,16,17,14,15,22,21,23,8,9,24,11,12,13,10,27,26,25,29,28,30,31/E:(1,2)(7,8)(11,12)(13,14)(18,19)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;s4;d5;d8s9;d6;d7s11;;;;s14;s15;s8;s9;;s13;;;s22s23;s14s15s21;s16s17s22;s10s13;d13;s24;s11s20;s12s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s29;s26;/rC:-1.1687,7.9763,0;-.5222,7.2133,0;1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;-2.1537,7.8036,0;-.8642,6.2681,0;.8659,-4.5053,0;2.6009,-4.5053,0;1.7334,-3.9976,0;-2.4957,6.8583,0;-1.8526,6.0858,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6522,-3.6348,0;3.4684,-4.0079,0;-3.8236,5.7463,0;.8674,-1.4976,0;-.2601,2.851,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.0014,-2.9976,0;-1.6691,2.9716,0;-3.4806,6.6857,0;-2.1928,5.1454,0;-.9986,8.4464,0;-.0301,7.3018,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;-2.4753,8.1864,0;-.5409,5.8866,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.9009,-4.0685,0;-1.0859,-3.3861,0;-.4035,-3.201,0;3.2197,-3.5741,0;3.7171,-4.4416,0;3.9022,-3.7591,0;-3.354,5.5748,0;-4.2933,5.9178,0;-3.9951,5.2767,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-.5219,3.9379,0;2.1664,-2.7476,0;-1.5814,2.4793,0;1.1895,1.895,0;

Duplicates DB00243_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00243_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00243_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00243_s0_p7.sdf

Formula	C₂₄H₃₄N₃O₄
MW	428.55
InChIKey	XKLMZUWKNUAPSZ-UMRRFWKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.471
PSA	75.47
MR	130.473
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.86389
PM7_Total_Energy_ev	-5139.47863
PM7_Electronic_Energy_ev	-47523.16448
PM7_Dipole_Debye	10.01318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.667
PM7_LUMO_Energy_ev	-3.333
PM7_COSMO_Area_square_ang	445.52
PM7_COSMO_Volue_cubic_ang	543.42
PM7_Electron_Affinity_ev	3.333
PM7_Ionization_Energy_ev	10.667
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-7
PM7_Electronigativity_ev	7
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	6.681210799018271
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-2-[4-[(2~{S})-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-4-ium-1-yl]acetamide
SMILES	c1ccc(c(c1)OC)OCC(C[NH+]2CCN(CC2)CC(=O)Nc3c(cccc3C)C)O
Canonical_SMILES	COc1ccccc1OC[C@H](C[NH+]1CCN(CC1)CC(=O)Nc1c(C)cccc1C)O
InChI	1/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/p+1/fC24H34N3O4/h25-26H/q+1
InChI_3D	1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/p+1/t20-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,16,17,14,15,22,21,23,8,9,24,11,12,13,10,27,26,25,29,28,30,31/E:(1,2)(7,8)(11,12)(13,14)(18,19)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;s4;d5;d8s9;d6;d7s11;;;;s14;s15;s8;s9;;s13;;;s22s23;s14s15s21;s16s17s22;s10s13;d13;s24;s11s20;s12s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s29;s26;/rC:-1.1687,7.9763,0;-.5222,7.2133,0;1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;-2.1537,7.8036,0;-.8642,6.2681,0;.8659,-4.5053,0;2.6009,-4.5053,0;1.7334,-3.9976,0;-2.4957,6.8583,0;-1.8526,6.0858,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6522,-3.6348,0;3.4684,-4.0079,0;-3.8236,5.7463,0;.8674,-1.4976,0;-.2601,2.851,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.0014,-2.9976,0;-1.6691,2.9716,0;-3.4806,6.6857,0;-2.1928,5.1454,0;-.9986,8.4464,0;-.0301,7.3018,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;-2.4753,8.1864,0;-.5409,5.8866,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.9009,-4.0685,0;-1.0859,-3.3861,0;-.4035,-3.201,0;3.2197,-3.5741,0;3.7171,-4.4416,0;3.9022,-3.7591,0;-3.354,5.5748,0;-4.2933,5.9178,0;-3.9951,5.2767,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-.5219,3.9379,0;2.1664,-2.7476,0;-1.5814,2.4793,0;1.1895,1.895,0;
Duplicates	DB00243_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00243_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00243_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00243_s0_p7.sdf