CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13276_p0 (11009)

Formula C₂₄H₂₉N₃O₄

MW 423.51

InChIKey HVYGXNYMNHSBGD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.1897

PSA 71.11

MR 128.925

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.59101

PM7_Total_Energy_ev -5078.3632

PM7_Electronic_Energy_ev -44963.39509

PM7_Dipole_Debye 3.04696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.102

PM7_COSMO_Area_square_ang 444.42

PM7_COSMO_Volue_cubic_ang 514.75

PM7_Electron_Affinity_ev 0.102

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.4165

PM7_Electronigativity_ev 4.4165

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.260455701703558

OPENEYE_Name 5,5-bis(4-methoxyphenyl)-3-[2-(1-piperidyl)ethyl]imidazolidine-2,4-dione

SMILES c1cc(ccc1C2(C(=O)N(C(=O)N2)CCN3CCCCC3)c4ccc(cc4)OC)OC

Canonical_SMILES COc1ccc(cc1)C1(NC(=O)N(C1=O)CCN1CCCCC1)c1ccc(cc1)OC

InChI 1/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29)/f/h25H

InChI_3D 1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29)

AuxInfo 1/1/N:21,22,15,16,17,1,2,3,4,5,6,7,8,18,19,24,23,9,10,11,12,13,14,20,25,27,26,28,29,30,31/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)(30,31)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s16;s17;s9s10s13;;;;s23;s14s20;s13s14s23;s18s19s24;d13;d14;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-2.8789,6.1662,0;-2.5191,7.8635,0;-1.1341,8.873,0;.5919,8.696,0;-3.8623,6.3747,0;-3.5024,8.072,0;-1.0316,9.8729,0;.6944,9.6959,0;-2.2123,6.9117,0;-.3219,8.2896,0;-4.179,7.3286,0;-.1168,10.2895,0;-.8108,5.5981,0;.811,5.5982,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5004,6.5487,0;-5.826,6.7925,0;-.8253,11.87,0;0,4.0104,0;0,3.0104,0;.4999,6.5533,0;0,5.0104,0;0,2.0104,0;-1.7619,5.2892,0;1.762,5.289,0;-5.1572,7.536,0;-.0148,11.2843,0;-2.7235,5.691,0;-2.1842,8.2347,0;-1.5901,8.6678,0;.9967,8.4025,0;-4.1955,6.002,0;-3.6558,8.5479,0;-1.4377,10.1646,0;1.1512,9.8991,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.4542,6.4582,0;-6.1977,7.1269,0;-6.1604,6.4208,0;-1.1182,11.4647,0;-.5324,12.2752,0;-1.2306,12.1629,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.7927,6.9586,0;

Duplicates DB13276_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p0.sdf

Formula	C₂₄H₂₉N₃O₄
MW	423.51
InChIKey	HVYGXNYMNHSBGD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.1897
PSA	71.11
MR	128.925
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.59101
PM7_Total_Energy_ev	-5078.3632
PM7_Electronic_Energy_ev	-44963.39509
PM7_Dipole_Debye	3.04696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.102
PM7_COSMO_Area_square_ang	444.42
PM7_COSMO_Volue_cubic_ang	514.75
PM7_Electron_Affinity_ev	0.102
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.4165
PM7_Electronigativity_ev	4.4165
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.260455701703558
OPENEYE_Name	5,5-bis(4-methoxyphenyl)-3-[2-(1-piperidyl)ethyl]imidazolidine-2,4-dione
SMILES	c1cc(ccc1C2(C(=O)N(C(=O)N2)CCN3CCCCC3)c4ccc(cc4)OC)OC
Canonical_SMILES	COc1ccc(cc1)C1(NC(=O)N(C1=O)CCN1CCCCC1)c1ccc(cc1)OC
InChI	1/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29)/f/h25H
InChI_3D	1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29)
AuxInfo	1/1/N:21,22,15,16,17,1,2,3,4,5,6,7,8,18,19,24,23,9,10,11,12,13,14,20,25,27,26,28,29,30,31/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)(30,31)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s16;s17;s9s10s13;;;;s23;s14s20;s13s14s23;s18s19s24;d13;d14;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-2.8789,6.1662,0;-2.5191,7.8635,0;-1.1341,8.873,0;.5919,8.696,0;-3.8623,6.3747,0;-3.5024,8.072,0;-1.0316,9.8729,0;.6944,9.6959,0;-2.2123,6.9117,0;-.3219,8.2896,0;-4.179,7.3286,0;-.1168,10.2895,0;-.8108,5.5981,0;.811,5.5982,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5004,6.5487,0;-5.826,6.7925,0;-.8253,11.87,0;0,4.0104,0;0,3.0104,0;.4999,6.5533,0;0,5.0104,0;0,2.0104,0;-1.7619,5.2892,0;1.762,5.289,0;-5.1572,7.536,0;-.0148,11.2843,0;-2.7235,5.691,0;-2.1842,8.2347,0;-1.5901,8.6678,0;.9967,8.4025,0;-4.1955,6.002,0;-3.6558,8.5479,0;-1.4377,10.1646,0;1.1512,9.8991,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.4542,6.4582,0;-6.1977,7.1269,0;-6.1604,6.4208,0;-1.1182,11.4647,0;-.5324,12.2752,0;-1.2306,12.1629,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;.7927,6.9586,0;
Duplicates	DB13276_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p0.sdf