CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13276_p7 (11010)

Formula C₂₄H₃₀N₃O₄

MW 424.52

InChIKey HVYGXNYMNHSBGD-UNZMTCABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.4039

PSA 72.31

MR 129.887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.30217

PM7_Total_Energy_ev -5085.75361

PM7_Electronic_Energy_ev -45301.99577

PM7_Dipole_Debye 19.03839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.932

PM7_LUMO_Energy_ev -3.763

PM7_COSMO_Area_square_ang 446.03

PM7_COSMO_Volue_cubic_ang 516.42

PM7_Electron_Affinity_ev 3.763

PM7_Ionization_Energy_ev 10.932

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -7.3475

PM7_Electronigativity_ev 7.3475

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 7.530444448319152

OPENEYE_Name 5,5-bis(4-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)imidazolidine-2,4-dione

SMILES c1cc(ccc1C2(C(=O)N(C(=O)N2)CC[NH+]3CCCCC3)c4ccc(cc4)OC)OC

Canonical_SMILES COc1ccc(cc1)C1(NC(=O)N(C1=O)CC[NH+]1CCCCC1)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)/p+1/fC24H30N3O4/h25-26H/q+1

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)/p+1

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:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-6.1808,5.4373,0;-5.3625,3.9074,0;-5.772,7.1016,0;-4.3381,8.0783,0;-7.0672,4.9632,0;-6.2489,3.4333,0;-6.3379,7.9324,0;-4.9039,8.9091,0;-5.333,4.907,0;-4.775,7.1788,0;-7.1057,3.9588,0;-5.9067,8.8404,0;-3.4148,4.8054,0;-2.1746,5.8504,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7899,5.7324,0;-8.8369,4.0149,0;-7.8891,10.2125,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0279,6.3803,0;-2.4161,4.8783,0;0,2.0104,0;-3.9432,3.9564,0;-1.2481,6.2267,0;-7.9875,3.4871,0;-6.8918,10.2868,0;-6.1639,5.937,0;-4.9374,3.6441,0;-5.9886,6.6509,0;-3.8394,8.1147,0;-7.4911,5.2283,0;-6.2636,2.9335,0;-6.8364,7.8938,0;-4.6854,9.3589,0;.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;-8.573,4.4396,0;-9.1008,3.5902,0;-9.2615,4.2788,0;-7.8519,9.7139,0;-7.9262,10.7111,0;-8.3877,10.1754,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0651,6.879,0;.3221,2.3928,0;

Duplicates DB13276_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p7.sdf

Formula	C₂₄H₃₀N₃O₄
MW	424.52
InChIKey	HVYGXNYMNHSBGD-UNZMTCABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.4039
PSA	72.31
MR	129.887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.30217
PM7_Total_Energy_ev	-5085.75361
PM7_Electronic_Energy_ev	-45301.99577
PM7_Dipole_Debye	19.03839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.932
PM7_LUMO_Energy_ev	-3.763
PM7_COSMO_Area_square_ang	446.03
PM7_COSMO_Volue_cubic_ang	516.42
PM7_Electron_Affinity_ev	3.763
PM7_Ionization_Energy_ev	10.932
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-7.3475
PM7_Electronigativity_ev	7.3475
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	7.530444448319152
OPENEYE_Name	5,5-bis(4-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)imidazolidine-2,4-dione
SMILES	c1cc(ccc1C2(C(=O)N(C(=O)N2)CC[NH+]3CCCCC3)c4ccc(cc4)OC)OC
Canonical_SMILES	COc1ccc(cc1)C1(NC(=O)N(C1=O)CC[NH+]1CCCCC1)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)/p+1/fC24H30N3O4/h25-26H/q+1
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)/p+1
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:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-6.1808,5.4373,0;-5.3625,3.9074,0;-5.772,7.1016,0;-4.3381,8.0783,0;-7.0672,4.9632,0;-6.2489,3.4333,0;-6.3379,7.9324,0;-4.9039,8.9091,0;-5.333,4.907,0;-4.775,7.1788,0;-7.1057,3.9588,0;-5.9067,8.8404,0;-3.4148,4.8054,0;-2.1746,5.8504,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7899,5.7324,0;-8.8369,4.0149,0;-7.8891,10.2125,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0279,6.3803,0;-2.4161,4.8783,0;0,2.0104,0;-3.9432,3.9564,0;-1.2481,6.2267,0;-7.9875,3.4871,0;-6.8918,10.2868,0;-6.1639,5.937,0;-4.9374,3.6441,0;-5.9886,6.6509,0;-3.8394,8.1147,0;-7.4911,5.2283,0;-6.2636,2.9335,0;-6.8364,7.8938,0;-4.6854,9.3589,0;.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;-8.573,4.4396,0;-9.1008,3.5902,0;-9.2615,4.2788,0;-7.8519,9.7139,0;-7.9262,10.7111,0;-8.3877,10.1754,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0651,6.879,0;.3221,2.3928,0;
Duplicates	DB13276_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13276_p7.sdf