CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04118_p7_t0 (4418)

Formula C₃₀H₂₇N₃O₄

MW 493.56

InChIKey OMOBIXPIGAIKCC-NYKAQWTENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.8583

PSA 110.46

MR 155.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 400.10465

PM7_Total_Energy_ev -5768.13662

PM7_Electronic_Energy_ev -59799.56507

PM7_Dipole_Debye 6.44492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.22

PM7_LUMO_Energy_ev -8.507

PM7_COSMO_Area_square_ang 429.57

PM7_COSMO_Volue_cubic_ang 593.64

PM7_Electron_Affinity_ev 8.507

PM7_Ionization_Energy_ev 14.22

PM7_Energy_Gap_ev 5.713

PM7_Global_Hardness_ev 2.8565

PM7_Global_Softness_ev 0.3500787677227376

PM7_Chemical_Potential_ev -11.3635

PM7_Electronigativity_ev 11.3635

PM7_Back_Donation_Energy_ev -0.714125

PM7_Electrophilicity_ev 22.602683747593208

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

SMILES c1ccc(cc1)CC2C3=[NH+]C(C(=O)N3C=C([NH2+]2)c4ccc(cc4)O)(Cc5ccc6ccccc6c5)OO

Canonical_SMILES OO[C@]1(Cc2ccc3c(c2)cccc3)[NH]=C2N(C1=O)C=C([NH2+][C@H]2Cc1ccccc1)c1ccc(cc1)O

InChI 1/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/p+2/fC30H27N3O4/h31-32H/q+2

InChI_3D 1S/C30H26N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31-32,34,36H,17-18H2/p+1/t26-,30-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,11,12,6,7,13,8,9,10,14,15,16,29,30,23,20,21,17,19,18,22,27,24,25,26,28,32,31,33,35,34,36,37/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;;s4;d5;d8;d9;s10;;d6s8;d7s16s17;s9d10;d11s12;s13d16;s14d15;;s19d23;;;s25;s26;s20s27;s21s28;d25s28;s24s27;s23s25s26;d26;s22;;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s27;s29;s29;s30;s30;s32;s35;s36;s31;s32;/rC:-2.199,5.1544,0;6.8034,-3.8285,0;5.8468,-4.1391,0;-1.215,5.3329,0;-2.5419,4.215,0;7.0088,-2.8493,0;5.0958,-3.4704,0;6.4739,-1.1979,0;-.861,-1.5012,0;-1.7306,.0001,0;-.5674,4.5641,0;-1.8943,3.4463,0;5.7283,-.5242,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;4.5617,-1.8215,0;6.267,-2.1763,0;5.3108,-2.4881,0;-.8653,-.5012,0;-.9038,3.6169,0;4.7721,-.836,0;-2.605,-1.5089,0;.868,-.4979,0;;1.736,1.0058,0;2.6938,-.3126,0;.868,1.5137,0;3.2858,.5022,0;-.2595,2.8521,0;4.029,-.1669,0;2.6938,1.3168,0;0,1.0058,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.4703,-2.0101,0;3.8209,2.1495,0;4.0289,1.1714,0;-2.5211,5.5368,0;7.1753,-4.1626,0;5.7442,-4.6284,0;-1.0456,5.8033,0;-3.0343,4.128,0;7.4845,-2.6951,0;4.6203,-3.6248,0;6.9494,-1.0436,0;-.4273,-1.75,0;-1.7306,.5001,0;-.0754,4.6533,0;-2.0658,2.9766,0;5.8324,-.0352,0;-1.7287,-2.5051,0;-3.0331,-.253,0;4.0865,-1.9771,0;.8677,-.9979,0;1.1901,1.8961,0;.1229,3.1742,0;-.6419,2.53,0;3.6944,-.5385,0;4.3635,.2047,0;-.4922,.918,0;-3.4696,-2.5101,0;4.1924,2.4841,0;2.8483,1.7923,0;-.1728,1.475,0;

Duplicates DB04118_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p7_t0.sdf

Formula	C₃₀H₂₇N₃O₄
MW	493.56
InChIKey	OMOBIXPIGAIKCC-NYKAQWTENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.8583
PSA	110.46
MR	155.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	400.10465
PM7_Total_Energy_ev	-5768.13662
PM7_Electronic_Energy_ev	-59799.56507
PM7_Dipole_Debye	6.44492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.22
PM7_LUMO_Energy_ev	-8.507
PM7_COSMO_Area_square_ang	429.57
PM7_COSMO_Volue_cubic_ang	593.64
PM7_Electron_Affinity_ev	8.507
PM7_Ionization_Energy_ev	14.22
PM7_Energy_Gap_ev	5.713
PM7_Global_Hardness_ev	2.8565
PM7_Global_Softness_ev	0.3500787677227376
PM7_Chemical_Potential_ev	-11.3635
PM7_Electronigativity_ev	11.3635
PM7_Back_Donation_Energy_ev	-0.714125
PM7_Electrophilicity_ev	22.602683747593208
OPENEYE_Name	(2~{S},8~{S})-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(2-naphthylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazine-1,7-diium-3-one
SMILES	c1ccc(cc1)CC2C3=[NH+]C(C(=O)N3C=C([NH2+]2)c4ccc(cc4)O)(Cc5ccc6ccccc6c5)OO
Canonical_SMILES	OO[C@]1(Cc2ccc3c(c2)cccc3)[NH]=C2N(C1=O)C=C([NH2+][C@H]2Cc1ccccc1)c1ccc(cc1)O
InChI	1/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/p+2/fC30H27N3O4/h31-32H/q+2
InChI_3D	1S/C30H26N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31-32,34,36H,17-18H2/p+1/t26-,30-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,11,12,6,7,13,8,9,10,14,15,16,29,30,23,20,21,17,19,18,22,27,24,25,26,28,32,31,33,35,34,36,37/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;;s4;d5;d8;d9;s10;;d6s8;d7s16s17;s9d10;d11s12;s13d16;s14d15;;s19d23;;;s25;s26;s20s27;s21s28;d25s28;s24s27;s23s25s26;d26;s22;;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s27;s29;s29;s30;s30;s32;s35;s36;s31;s32;/rC:-2.199,5.1544,0;6.8034,-3.8285,0;5.8468,-4.1391,0;-1.215,5.3329,0;-2.5419,4.215,0;7.0088,-2.8493,0;5.0958,-3.4704,0;6.4739,-1.1979,0;-.861,-1.5012,0;-1.7306,.0001,0;-.5674,4.5641,0;-1.8943,3.4463,0;5.7283,-.5242,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;4.5617,-1.8215,0;6.267,-2.1763,0;5.3108,-2.4881,0;-.8653,-.5012,0;-.9038,3.6169,0;4.7721,-.836,0;-2.605,-1.5089,0;.868,-.4979,0;;1.736,1.0058,0;2.6938,-.3126,0;.868,1.5137,0;3.2858,.5022,0;-.2595,2.8521,0;4.029,-.1669,0;2.6938,1.3168,0;0,1.0058,0;1.736,-.0013,0;3.0028,-1.2637,0;-3.4703,-2.0101,0;3.8209,2.1495,0;4.0289,1.1714,0;-2.5211,5.5368,0;7.1753,-4.1626,0;5.7442,-4.6284,0;-1.0456,5.8033,0;-3.0343,4.128,0;7.4845,-2.6951,0;4.6203,-3.6248,0;6.9494,-1.0436,0;-.4273,-1.75,0;-1.7306,.5001,0;-.0754,4.6533,0;-2.0658,2.9766,0;5.8324,-.0352,0;-1.7287,-2.5051,0;-3.0331,-.253,0;4.0865,-1.9771,0;.8677,-.9979,0;1.1901,1.8961,0;.1229,3.1742,0;-.6419,2.53,0;3.6944,-.5385,0;4.3635,.2047,0;-.4922,.918,0;-3.4696,-2.5101,0;4.1924,2.4841,0;2.8483,1.7923,0;-.1728,1.475,0;
Duplicates	DB04118_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04118_p7_t0.sdf