CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16112_s0_p7 (12840)

Formula C₂₅H₃₇N₂O₈

MW 493.58

InChIKey ANXXSWNMHQHOQC-KHABOQDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.1605

PSA 148

MR 128.627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.81837

PM7_Total_Energy_ev -6298.96467

PM7_Electronic_Energy_ev -61989.40457

PM7_Dipole_Debye 9.60835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.209

PM7_LUMO_Energy_ev -3.363

PM7_COSMO_Area_square_ang 478.5

PM7_COSMO_Volue_cubic_ang 606.74

PM7_Electron_Affinity_ev 3.363

PM7_Ionization_Energy_ev 11.209

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -7.286

PM7_Electronigativity_ev 7.286

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 6.7659694111649245

OPENEYE_Name [(2~{S})-3-(4,5-dihydroxy-2-methyl-benzoyl)oxy-2-(1-methylcyclopropanecarbonyl)oxy-propyl]-[1,1-dimethyl-2-[[(3~{R})-tetrahydrofuran-3-carbonyl]amino]ethyl]ammonium

SMILES c1c(c(cc(c1O)O)C)C(=O)OCC(C[NH2+]C(C)(C)CNC(=O)C2CCOC2)OC(=O)C3(CC3)C

Canonical_SMILES O=C([C@H]1COCC1)NCC([NH2+]C[C@H](OC(=O)C1(C)CC1)COC(=O)c1cc(O)c(cc1C)O)(C)C

InChI 1/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/p+1/fC25H37N2O8/h26-27H/q+1

InChI_3D 1S/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/p+1/t16-,17+/m1/s1

AuxInfo 1/1/N:17,19,20,18,12,10,11,13,2,1,21,14,23,22,4,15,24,3,6,5,8,7,9,25,16,26,27,33,32,29,28,30,31,34,35/E:(2,3)(6,7)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;;s12;;s8s12s14;s9s10s11;s4;s16;;;;;;s21s23;s19s20s22;s8s22;s21s25;d7;d8;d9;s13s14;s5;s6;s7s23;s9s24;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s32;s33;s27;/rC:-.1864,-7.4136,0;-2.0177,-8.2305,0;-.9967,-6.8275,0;-1.9118,-7.2309,0;-.2923,-8.4132,0;-1.2085,-8.8267,0;-.8914,-5.8331,0;.8962,-.9944,0;-2.8897,-2.2366,0;-4.1618,-3.0939,0;-4.8561,-2.3742,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-3.8841,-2.1312,0;-2.7195,-6.6413,0;-4.0061,-.3855,0;2.4885,-3.6771,0;1.3887,-4.5662,0;-.4948,-3.3611,0;1.5994,-2.5773,0;-1.5946,-4.2502,0;-1.4893,-3.2558,0;1.4941,-3.5717,0;1.7047,-1.5829,0;.4996,-3.4664,0;.0225,-5.4271,0;-.0177,-1.4004,0;-2.3013,-1.428,0;.5008,1.5426,0;.518,-8.9993,0;-1.3138,-9.8212,0;-1.6999,-5.2446,0;-2.4837,-3.1504,0;.2702,-7.21,0;-2.4752,-8.4321,0;-4.456,-3.4982,0;-3.7126,-3.3136,0;-5.0596,-1.9175,0;-5.2706,-2.6538,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.4904,-.1047,0;-3.0143,-7.0451,0;-2.4247,-6.2374,0;-3.1233,-6.3465,0;-4.5048,-.4203,0;-3.5073,-.3506,0;-4.0409,.1133,0;2.5412,-3.1799,0;2.4358,-4.1743,0;2.9857,-3.7297,0;1.8859,-4.6189,0;.8915,-4.5135,0;1.3361,-5.0634,0;-.4422,-2.8639,0;-.5475,-3.8583,0;2.0966,-2.63,0;1.1022,-2.5246,0;-1.0974,-4.3029,0;-2.0918,-4.1975,0;-1.4366,-2.7585,0;2.1617,-1.3799,0;.5523,-2.9692,0;.9743,-8.7949,0;-.9095,-10.1154,0;.447,-3.9636,0;

Duplicates DB16112_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p7.sdf

Formula	C₂₅H₃₇N₂O₈
MW	493.58
InChIKey	ANXXSWNMHQHOQC-KHABOQDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.1605
PSA	148
MR	128.627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.81837
PM7_Total_Energy_ev	-6298.96467
PM7_Electronic_Energy_ev	-61989.40457
PM7_Dipole_Debye	9.60835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.209
PM7_LUMO_Energy_ev	-3.363
PM7_COSMO_Area_square_ang	478.5
PM7_COSMO_Volue_cubic_ang	606.74
PM7_Electron_Affinity_ev	3.363
PM7_Ionization_Energy_ev	11.209
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-7.286
PM7_Electronigativity_ev	7.286
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	6.7659694111649245
OPENEYE_Name	[(2~{S})-3-(4,5-dihydroxy-2-methyl-benzoyl)oxy-2-(1-methylcyclopropanecarbonyl)oxy-propyl]-[1,1-dimethyl-2-[[(3~{R})-tetrahydrofuran-3-carbonyl]amino]ethyl]ammonium
SMILES	c1c(c(cc(c1O)O)C)C(=O)OCC(C[NH2+]C(C)(C)CNC(=O)C2CCOC2)OC(=O)C3(CC3)C
Canonical_SMILES	O=C([C@H]1COCC1)NCC([NH2+]C[C@H](OC(=O)C1(C)CC1)COC(=O)c1cc(O)c(cc1C)O)(C)C
InChI	1/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/p+1/fC25H37N2O8/h26-27H/q+1
InChI_3D	1S/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/p+1/t16-,17+/m1/s1
AuxInfo	1/1/N:17,19,20,18,12,10,11,13,2,1,21,14,23,22,4,15,24,3,6,5,8,7,9,25,16,26,27,33,32,29,28,30,31,34,35/E:(2,3)(6,7)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;;s12;;s8s12s14;s9s10s11;s4;s16;;;;;;s21s23;s19s20s22;s8s22;s21s25;d7;d8;d9;s13s14;s5;s6;s7s23;s9s24;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;s32;s33;s27;/rC:-.1864,-7.4136,0;-2.0177,-8.2305,0;-.9967,-6.8275,0;-1.9118,-7.2309,0;-.2923,-8.4132,0;-1.2085,-8.8267,0;-.8914,-5.8331,0;.8962,-.9944,0;-2.8897,-2.2366,0;-4.1618,-3.0939,0;-4.8561,-2.3742,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-3.8841,-2.1312,0;-2.7195,-6.6413,0;-4.0061,-.3855,0;2.4885,-3.6771,0;1.3887,-4.5662,0;-.4948,-3.3611,0;1.5994,-2.5773,0;-1.5946,-4.2502,0;-1.4893,-3.2558,0;1.4941,-3.5717,0;1.7047,-1.5829,0;.4996,-3.4664,0;.0225,-5.4271,0;-.0177,-1.4004,0;-2.3013,-1.428,0;.5008,1.5426,0;.518,-8.9993,0;-1.3138,-9.8212,0;-1.6999,-5.2446,0;-2.4837,-3.1504,0;.2702,-7.21,0;-2.4752,-8.4321,0;-4.456,-3.4982,0;-3.7126,-3.3136,0;-5.0596,-1.9175,0;-5.2706,-2.6538,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.4904,-.1047,0;-3.0143,-7.0451,0;-2.4247,-6.2374,0;-3.1233,-6.3465,0;-4.5048,-.4203,0;-3.5073,-.3506,0;-4.0409,.1133,0;2.5412,-3.1799,0;2.4358,-4.1743,0;2.9857,-3.7297,0;1.8859,-4.6189,0;.8915,-4.5135,0;1.3361,-5.0634,0;-.4422,-2.8639,0;-.5475,-3.8583,0;2.0966,-2.63,0;1.1022,-2.5246,0;-1.0974,-4.3029,0;-2.0918,-4.1975,0;-1.4366,-2.7585,0;2.1617,-1.3799,0;.5523,-2.9692,0;.9743,-8.7949,0;-.9095,-10.1154,0;.447,-3.9636,0;
Duplicates	DB16112_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16112_s0_p7.sdf