CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03960_p7_t0 (4254)

Formula C₂₅H₂₉N₃O₅

MW 451.52

InChIKey XOSFCMOTHZJUQK-BJLUZPSGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.7483

PSA 130.69

MR 136.96

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 304.88014

PM7_Total_Energy_ev -5477.4452

PM7_Electronic_Energy_ev -50410.34396

PM7_Dipole_Debye 3.39552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.157

PM7_LUMO_Energy_ev -8.598

PM7_COSMO_Area_square_ang 453.06

PM7_COSMO_Volue_cubic_ang 542.39

PM7_Electron_Affinity_ev 8.598

PM7_Ionization_Energy_ev 14.157

PM7_Energy_Gap_ev 5.559

PM7_Global_Hardness_ev 2.7795

PM7_Global_Softness_ev 0.3597769382982551

PM7_Chemical_Potential_ev -11.3775

PM7_Electronigativity_ev 11.3775

PM7_Back_Donation_Energy_ev -0.694875

PM7_Electrophilicity_ev 23.28611373448462

OPENEYE_Name (2~{S},8~{S})-8-(cyclopentylmethyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[1,2-a]pyrazine-1,7-diium-3-one

SMILES c1cc(ccc1C2=CN3C(=[NH+]C(C3=O)(Cc4ccc(cc4)O)OO)C([NH2+]2)CC5CCCC5)O

Canonical_SMILES OO[C@]1(Cc2ccc(cc2)O)[NH]=C2N(C1=O)C=C([NH2+][C@H]2CC1CCCC1)c1ccc(cc1)O

InChI 1/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/p+2/fC25H29N3O5/h26-27H/q+2

InChI_3D 1S/C25H28N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26-27,29-30,32H,1-4,13-14H2/p+1/t21-,25-/m0/s1

AuxInfo 1/1/N:17,18,19,20,3,4,1,2,7,8,5,6,25,24,13,22,10,9,12,11,21,14,15,16,23,27,26,28,31,30,29,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9d13;;;;s17;s17;s18;s15;s19s20;s16;s10s23;s21s22;d15s23;s14s21;s13s15s16;d16;s11;s12;;s23s32;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s27;s30;s31;s32;s26;s27;/rC:-.861,-1.5012,0;-1.7306,.0001,0;5.7223,-.5242,0;4.5614,-1.8136,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;6.4693,-1.1968,0;5.3084,-2.4862,0;-.8653,-.5012,0;4.7721,-.836,0;-2.605,-1.5089,0;6.2662,-2.1812,0;.868,-.4979,0;;1.736,1.0058,0;2.6938,-.3126,0;-.8363,5.7115,0;-1.8374,5.7462,0;-.5578,4.7496,0;-2.1788,4.8016,0;.868,1.5137,0;-1.387,4.1905,0;3.2858,.5022,0;4.029,-.1669,0;-.2595,2.8521,0;2.6938,1.3168,0;0,1.0058,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.4703,-2.0101,0;7.0094,-2.8503,0;3.8209,2.1495,0;4.0289,1.1714,0;-.4273,-1.75,0;-1.7306,.5001,0;5.8255,-.035,0;4.0857,-1.9674,0;-1.7287,-2.5051,0;-3.0331,-.253,0;6.9444,-1.0408,0;5.2031,-2.9749,0;.8677,-.9979,0;-.8717,6.2103,0;-.3441,5.7992,0;-2.3227,5.8664,0;-1.7682,6.2414,0;-.0946,4.9377,0;-.3228,4.3083,0;-2.4418,4.3763,0;-2.629,5.0192,0;1.1901,1.8961,0;-1.7329,3.8294,0;3.6944,-.5385,0;4.3635,.2047,0;-.6419,2.53,0;.1229,3.1742,0;-.4922,.918,0;-3.4696,-2.5101,0;7.4849,-2.6958,0;4.1924,2.4841,0;2.8483,1.7923,0;-.1728,1.475,0;

Duplicates DB03960_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03960_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03960_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03960_p7_t0.sdf

Formula	C₂₅H₂₉N₃O₅
MW	451.52
InChIKey	XOSFCMOTHZJUQK-BJLUZPSGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.7483
PSA	130.69
MR	136.96
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	304.88014
PM7_Total_Energy_ev	-5477.4452
PM7_Electronic_Energy_ev	-50410.34396
PM7_Dipole_Debye	3.39552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.157
PM7_LUMO_Energy_ev	-8.598
PM7_COSMO_Area_square_ang	453.06
PM7_COSMO_Volue_cubic_ang	542.39
PM7_Electron_Affinity_ev	8.598
PM7_Ionization_Energy_ev	14.157
PM7_Energy_Gap_ev	5.559
PM7_Global_Hardness_ev	2.7795
PM7_Global_Softness_ev	0.3597769382982551
PM7_Chemical_Potential_ev	-11.3775
PM7_Electronigativity_ev	11.3775
PM7_Back_Donation_Energy_ev	-0.694875
PM7_Electrophilicity_ev	23.28611373448462
OPENEYE_Name	(2~{S},8~{S})-8-(cyclopentylmethyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7,8-dihydroimidazo[1,2-a]pyrazine-1,7-diium-3-one
SMILES	c1cc(ccc1C2=CN3C(=[NH+]C(C3=O)(Cc4ccc(cc4)O)OO)C([NH2+]2)CC5CCCC5)O
Canonical_SMILES	OO[C@]1(Cc2ccc(cc2)O)[NH]=C2N(C1=O)C=C([NH2+][C@H]2CC1CCCC1)c1ccc(cc1)O
InChI	1/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/p+2/fC25H29N3O5/h26-27H/q+2
InChI_3D	1S/C25H28N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26-27,29-30,32H,1-4,13-14H2/p+1/t21-,25-/m0/s1
AuxInfo	1/1/N:17,18,19,20,3,4,1,2,7,8,5,6,25,24,13,22,10,9,12,11,21,14,15,16,23,27,26,28,31,30,29,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9d13;;;;s17;s17;s18;s15;s19s20;s16;s10s23;s21s22;d15s23;s14s21;s13s15s16;d16;s11;s12;;s23s32;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s27;s30;s31;s32;s26;s27;/rC:-.861,-1.5012,0;-1.7306,.0001,0;5.7223,-.5242,0;4.5614,-1.8136,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;6.4693,-1.1968,0;5.3084,-2.4862,0;-.8653,-.5012,0;4.7721,-.836,0;-2.605,-1.5089,0;6.2662,-2.1812,0;.868,-.4979,0;;1.736,1.0058,0;2.6938,-.3126,0;-.8363,5.7115,0;-1.8374,5.7462,0;-.5578,4.7496,0;-2.1788,4.8016,0;.868,1.5137,0;-1.387,4.1905,0;3.2858,.5022,0;4.029,-.1669,0;-.2595,2.8521,0;2.6938,1.3168,0;0,1.0058,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.4703,-2.0101,0;7.0094,-2.8503,0;3.8209,2.1495,0;4.0289,1.1714,0;-.4273,-1.75,0;-1.7306,.5001,0;5.8255,-.035,0;4.0857,-1.9674,0;-1.7287,-2.5051,0;-3.0331,-.253,0;6.9444,-1.0408,0;5.2031,-2.9749,0;.8677,-.9979,0;-.8717,6.2103,0;-.3441,5.7992,0;-2.3227,5.8664,0;-1.7682,6.2414,0;-.0946,4.9377,0;-.3228,4.3083,0;-2.4418,4.3763,0;-2.629,5.0192,0;1.1901,1.8961,0;-1.7329,3.8294,0;3.6944,-.5385,0;4.3635,.2047,0;-.6419,2.53,0;.1229,3.1742,0;-.4922,.918,0;-3.4696,-2.5101,0;7.4849,-2.6958,0;4.1924,2.4841,0;2.8483,1.7923,0;-.1728,1.475,0;
Duplicates	DB03960_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03960_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03960_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03960_p7_t0.sdf