CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04792_s0_p0 (5123)

Formula C₂₀H₂₂N₄O₄

MW 382.42

InChIKey CDEVHSIVANGYRI-UBDFAHDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.8474

PSA 136.66

MR 103.452

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.95018

PM7_Total_Energy_ev -4676.27802

PM7_Electronic_Energy_ev -37079.38505

PM7_Dipole_Debye 3.60331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 394.56

PM7_COSMO_Volue_cubic_ang 440.99

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 2.5103228674319156

OPENEYE_Name 4-[[(3~{S},3~{a}~{S},6~{R},6~{a}~{R})-6-(4-carbamimidoylphenoxy)-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-yl]oxy]benzamidine

SMILES c1cc(ccc1C(=N)N)OC2COC3C2OCC3Oc4ccc(cc4)C(=N)N

Canonical_SMILES NC(=N)c1ccc(cc1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Oc1ccc(cc1)C(=N)N

InChI 1/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/f/h21,23H,22,24H2

InChI_3D 1S/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,16,9,10,11,12,19,20,17,18,13,14,21,23,22,24,25,26,27,28/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,28)/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;s17;s15s17;s16s18;w13;w14;s13;s14;s15s18;s16s17;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;/rC:.631,-3.3911,0;2.366,-3.3999,0;-2.5327,5.02,0;-4.2677,5.0279,0;.636,-2.3859,0;2.371,-2.3947,0;-2.5373,4.0148,0;-4.2723,4.0227,0;1.496,-3.893,0;-3.398,5.5215,0;1.5061,-1.8826,0;-3.4071,3.5111,0;1.4909,-4.893,0;-3.3934,6.5214,0;.5952,.8107,0;-2.4916,.8228,0;-.9549,.3157,0;-.9503,1.3158,0;;-1.9001,1.6292,0;2.3544,-5.3973,0;-2.5251,7.0175,0;.6224,-5.3886,0;-4.2572,7.0254,0;.0082,1.6271,0;-1.9074,.0111,0;1.5111,-.8826,0;-3.4117,2.5111,0;.1971,-3.6396,0;2.7973,-3.6527,0;-2.0989,5.2687,0;-4.6992,5.2805,0;.2036,-2.135,0;2.806,-2.1481,0;-2.1047,3.7641,0;-4.7072,3.776,0;.9684,1.1434,0;.9651,.4743,0;-2.8647,.4899,0;-2.8617,1.159,0;-.9573,-.1843,0;-.9491,1.8158,0;-.2057,-.4557,0;-1.6947,2.085,0;2.3519,-5.8973,0;-2.5229,7.5175,0;.1907,-5.1364,0;.6199,-5.8886,0;-4.2549,7.5254,0;-4.6913,6.7773,0;

Duplicates DB04792_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04792_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04792_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04792_s0_p0.sdf

Formula	C₂₀H₂₂N₄O₄
MW	382.42
InChIKey	CDEVHSIVANGYRI-UBDFAHDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.8474
PSA	136.66
MR	103.452
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.95018
PM7_Total_Energy_ev	-4676.27802
PM7_Electronic_Energy_ev	-37079.38505
PM7_Dipole_Debye	3.60331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	394.56
PM7_COSMO_Volue_cubic_ang	440.99
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	2.5103228674319156
OPENEYE_Name	4-[[(3~{S},3~{a}~{S},6~{R},6~{a}~{R})-6-(4-carbamimidoylphenoxy)-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-yl]oxy]benzamidine
SMILES	c1cc(ccc1C(=N)N)OC2COC3C2OCC3Oc4ccc(cc4)C(=N)N
Canonical_SMILES	NC(=N)c1ccc(cc1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Oc1ccc(cc1)C(=N)N
InChI	1/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/f/h21,23H,22,24H2
InChI_3D	1S/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,16,9,10,11,12,19,20,17,18,13,14,21,23,22,24,25,26,27,28/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/gE:(1,2)/F:m/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)(27,28)/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;s17;s15s17;s16s18;w13;w14;s13;s14;s15s18;s16s17;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;/rC:.631,-3.3911,0;2.366,-3.3999,0;-2.5327,5.02,0;-4.2677,5.0279,0;.636,-2.3859,0;2.371,-2.3947,0;-2.5373,4.0148,0;-4.2723,4.0227,0;1.496,-3.893,0;-3.398,5.5215,0;1.5061,-1.8826,0;-3.4071,3.5111,0;1.4909,-4.893,0;-3.3934,6.5214,0;.5952,.8107,0;-2.4916,.8228,0;-.9549,.3157,0;-.9503,1.3158,0;;-1.9001,1.6292,0;2.3544,-5.3973,0;-2.5251,7.0175,0;.6224,-5.3886,0;-4.2572,7.0254,0;.0082,1.6271,0;-1.9074,.0111,0;1.5111,-.8826,0;-3.4117,2.5111,0;.1971,-3.6396,0;2.7973,-3.6527,0;-2.0989,5.2687,0;-4.6992,5.2805,0;.2036,-2.135,0;2.806,-2.1481,0;-2.1047,3.7641,0;-4.7072,3.776,0;.9684,1.1434,0;.9651,.4743,0;-2.8647,.4899,0;-2.8617,1.159,0;-.9573,-.1843,0;-.9491,1.8158,0;-.2057,-.4557,0;-1.6947,2.085,0;2.3519,-5.8973,0;-2.5229,7.5175,0;.1907,-5.1364,0;.6199,-5.8886,0;-4.2549,7.5254,0;-4.6913,6.7773,0;
Duplicates	DB04792_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04792_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04792_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04792_s0_p0.sdf