CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13091_s0_p0 (10852)

Formula C₂₈H₄₁N₃O₃

MW 467.65

InChIKey FDBWMYOFXWMGEY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 4.7878

PSA 61.88

MR 138.9

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.04182

PM7_Total_Energy_ev -5437.75374

PM7_Electronic_Energy_ev -52234.45184

PM7_Dipole_Debye 2.49807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 527.74

PM7_COSMO_Volue_cubic_ang 627.7

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.3635062441093306

OPENEYE_Name ~{N}-[(1~{S})-1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(dipropylamino)-2-oxo-ethyl]benzamide

SMILES c1ccc(cc1)C(=O)NC(C(=O)N(CCC)CCC)Cc2ccc(cc2)OCCN(CC)CC

Canonical_SMILES CCCN(C(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccc(cc1)OCCN(CC)CC)CCC

InChI 1/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)/t26-/m0/s1

AuxInfo 1/1/N:15,16,17,18,20,21,22,23,1,2,3,4,5,6,7,8,9,24,25,26,27,19,11,10,12,28,13,14,29,31,30,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;;;s11;s15;s16;s17;s18;s20;s21;;s26;s14s19;s13s28;s14s24s25;s22s23s26;d13;d14;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3635,5.3779,0;-3.3635,3.6429,0;-4.3687,5.3779,0;-4.3687,3.6429,0;0,2.0104,0;-2.866,4.5104,0;-4.8764,4.5104,0;0,3.0104,0;.134,4.5104,0;-.866,7.9745,0;3.634,5.3764,0;-9.3764,7.1085,0;-6.3764,8.8405,0;-1.866,4.5104,0;-.366,7.1085,0;2.634,5.3764,0;-8.3764,7.1085,0;-6.8764,7.9745,0;.134,6.2425,0;1.634,5.3764,0;-6.8764,6.2425,0;-6.3764,5.3764,0;-.866,4.5104,0;-.866,3.5104,0;.634,5.3764,0;-7.3764,7.1085,0;.866,3.5104,0;.634,3.6444,0;-5.8764,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1129,5.8105,0;-3.1129,3.2102,0;-4.6174,5.8116,0;-4.6174,3.2092,0;-1.299,7.7245,0;-.433,8.2245,0;-1.116,8.4075,0;3.634,5.8764,0;3.634,4.8764,0;4.134,5.3764,0;-9.3764,6.6085,0;-9.3764,7.6085,0;-9.8764,7.1085,0;-6.8094,9.0905,0;-5.9434,8.5905,0;-6.1264,9.2735,0;-1.866,5.0104,0;-1.866,4.0104,0;.067,7.3585,0;-.799,6.8585,0;2.634,4.8764,0;2.634,5.8764,0;-8.3764,7.6085,0;-8.3764,6.6085,0;-6.4434,7.7245,0;-7.3094,8.2245,0;.567,6.4925,0;-.299,5.9925,0;1.634,4.8764,0;1.634,5.8764,0;-6.4434,6.4925,0;-7.3094,5.9925,0;-6.8094,5.1264,0;-5.9434,5.6264,0;-.866,5.0104,0;-1.299,3.2604,0;

Duplicates DB13091_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p0.sdf

Formula	C₂₈H₄₁N₃O₃
MW	467.65
InChIKey	FDBWMYOFXWMGEY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	4.7878
PSA	61.88
MR	138.9
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.04182
PM7_Total_Energy_ev	-5437.75374
PM7_Electronic_Energy_ev	-52234.45184
PM7_Dipole_Debye	2.49807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	527.74
PM7_COSMO_Volue_cubic_ang	627.7
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.3635062441093306
OPENEYE_Name	~{N}-[(1~{S})-1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(dipropylamino)-2-oxo-ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NC(C(=O)N(CCC)CCC)Cc2ccc(cc2)OCCN(CC)CC
Canonical_SMILES	CCCN(C(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccc(cc1)OCCN(CC)CC)CCC
InChI	1/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)/t26-/m0/s1
AuxInfo	1/1/N:15,16,17,18,20,21,22,23,1,2,3,4,5,6,7,8,9,24,25,26,27,19,11,10,12,28,13,14,29,31,30,32,33,34/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;;;;s11;s15;s16;s17;s18;s20;s21;;s26;s14s19;s13s28;s14s24s25;s22s23s26;d13;d14;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3635,5.3779,0;-3.3635,3.6429,0;-4.3687,5.3779,0;-4.3687,3.6429,0;0,2.0104,0;-2.866,4.5104,0;-4.8764,4.5104,0;0,3.0104,0;.134,4.5104,0;-.866,7.9745,0;3.634,5.3764,0;-9.3764,7.1085,0;-6.3764,8.8405,0;-1.866,4.5104,0;-.366,7.1085,0;2.634,5.3764,0;-8.3764,7.1085,0;-6.8764,7.9745,0;.134,6.2425,0;1.634,5.3764,0;-6.8764,6.2425,0;-6.3764,5.3764,0;-.866,4.5104,0;-.866,3.5104,0;.634,5.3764,0;-7.3764,7.1085,0;.866,3.5104,0;.634,3.6444,0;-5.8764,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1129,5.8105,0;-3.1129,3.2102,0;-4.6174,5.8116,0;-4.6174,3.2092,0;-1.299,7.7245,0;-.433,8.2245,0;-1.116,8.4075,0;3.634,5.8764,0;3.634,4.8764,0;4.134,5.3764,0;-9.3764,6.6085,0;-9.3764,7.6085,0;-9.8764,7.1085,0;-6.8094,9.0905,0;-5.9434,8.5905,0;-6.1264,9.2735,0;-1.866,5.0104,0;-1.866,4.0104,0;.067,7.3585,0;-.799,6.8585,0;2.634,4.8764,0;2.634,5.8764,0;-8.3764,7.6085,0;-8.3764,6.6085,0;-6.4434,7.7245,0;-7.3094,8.2245,0;.567,6.4925,0;-.299,5.9925,0;1.634,4.8764,0;1.634,5.8764,0;-6.4434,6.4925,0;-7.3094,5.9925,0;-6.8094,5.1264,0;-5.9434,5.6264,0;-.866,5.0104,0;-1.299,3.2604,0;
Duplicates	DB13091_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13091_s0_p0.sdf