CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02794_p0_t1 (3062)

Formula C₃₀H₃₄N₆O₁₅P

MW 749.6

InChIKey QZUCAWXKEZPFBV-NQLABJEJNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 21

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -4.54

logP -2.418

PSA 367.67

MR 176.725

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -662.31462

PM7_Total_Energy_ev -9871.12118

PM7_Electronic_Energy_ev -105226.14778

PM7_Dipole_Debye 43.01826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.458

PM7_LUMO_Energy_ev 4.805

PM7_COSMO_Area_square_ang 594.76

PM7_COSMO_Volue_cubic_ang 807.84

PM7_Electron_Affinity_ev -4.805

PM7_Ionization_Energy_ev 1.458

PM7_Energy_Gap_ev 6.263

PM7_Global_Hardness_ev 3.1315

PM7_Global_Softness_ev 0.3193357815743254

PM7_Chemical_Potential_ev 1.6735

PM7_Electronigativity_ev -1.6735

PM7_Back_Donation_Energy_ev -0.782875

PM7_Electrophilicity_ev 0.44716625419128214

OPENEYE_Name (2~{S})-2-[[4-[(1~{S})-1-[(2-amino-4-oxo-3~{H}-quinazolin-6-yl)methyl]-2-[[2-[[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-2-yl]amino]-2-oxo-ethyl]ammonio]-1-hydroxy-ethyl]benzoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])C(Cc2ccc3c(c2)c(=O)[nH]c(n3)N)(C[NH2+]CC(=O)NC4C(C(C(O4)COP(=O)([O-])[O-])O)O)O

Canonical_SMILES O=C(N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C[NH2+]C[C@@](c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)(Cc1ccc2c(c1)c(=O)[nH]c(n2)N)O

InChI 1/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/p-3/fC30H34N6O15P/h32-33,35-36H,31H2/q-3

InChI_3D 1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/p+1/t19-,20+,23+,24+,27+,30+/m0/s1

AuxInfo 1/1/N:5,1,2,3,4,6,27,25,7,23,24,26,28,11,9,10,8,12,29,21,16,17,19,20,15,13,22,18,14,30,33,36,34,31,35,32,43,37,44,48,49,42,41,38,45,50,39,40,46,51,47,52/E:(2,3)(4,5)(38,39)(44,45)(47,48,49)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-O-O-O-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s8;;s9;;;;;s19;s19;s20;s11;s16;s17;s21;s25;;s18s27;s10s23s28;s12d14;s13s14;s14;s15s29;s16s22;s24s28;s17;s18;;;d13;d15;d16;d17;d18;;s21s22;s19;s20;s30;s26;s39s40d46s51;s1;s2;s3;s4;s5;s6;s7;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s33;s33;s34;s35;s36;s36;s48;s49;s50;/rC:-4.9888,-1.8875,0;-4.1191,-3.3888,0;-4.119,-1.3836,0;-3.2493,-2.8849,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;-4.9844,-2.8875,0;-3.2448,-1.8798,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.8497,-3.3888,0;-3.7357,2.4586,0;-9.3094,-6.3938,0;-6.2123,-5.7553,0;-6.5506,4.2737,0;-5.5491,4.2741,0;-6.8567,3.3218,0;-5.2369,3.3225,0;-.8653,-.5013,0;-3.2344,1.5933,0;-8.4441,-5.8926,0;-7.7333,1.8072,0;-7.5788,-5.3913,0;-2.2319,-.1372,0;-6.7136,-4.89,0;-1.7306,-1.0025,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-5.8483,-4.3888,0;-4.7357,2.4572,0;-2.7331,.7281,0;-10.1762,-5.8951,0;-6.711,-6.6221,0;-9.2359,-.7894,0;-7.8695,-.4247,0;2.6037,-1.4989,0;-6.7165,-2.89,0;-3.2369,3.3254,0;-9.308,-7.3938,0;-5.2123,-5.7539,0;-9.6006,.577,0;-6.0492,2.7313,0;-6.3699,6.0144,0;-3.8381,4.6414,0;-1.2293,-1.8678,0;-8.2342,.9417,0;-8.735,.0761,0;-5.4225,-1.6387,0;-4.1191,-3.8888,0;-4.1212,-.8836,0;-2.8167,-3.1355,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-7.0399,4.3766,0;-5.602,4.7713,0;-7.3137,3.5247,0;-4.7806,3.5268,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.8017,1.844,0;-3.667,1.3427,0;-8.1935,-6.3252,0;-8.6948,-5.4599,0;-8.166,2.0576,0;-7.3005,1.5567,0;-7.3282,-5.8239,0;-7.8295,-4.9587,0;-2.6645,-.3879,0;-1.7992,.1134,0;-6.9642,-4.4574,0;3.9078,-.2477,0;4.7725,1.2583,0;4.3392,2.0082,0;-5.4149,-4.6381,0;-4.985,2.0238,0;-2.3005,.9787,0;-3.1658,.4774,0;-6.7748,6.3078,0;-3.6845,5.1173,0;-.7293,-1.8671,0;

Duplicates DB02794_p0_t1;DB02794_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t1.sdf

Formula	C₃₀H₃₄N₆O₁₅P
MW	749.6
InChIKey	QZUCAWXKEZPFBV-NQLABJEJNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	21
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-4.54
logP	-2.418
PSA	367.67
MR	176.725
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-662.31462
PM7_Total_Energy_ev	-9871.12118
PM7_Electronic_Energy_ev	-105226.14778
PM7_Dipole_Debye	43.01826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.458
PM7_LUMO_Energy_ev	4.805
PM7_COSMO_Area_square_ang	594.76
PM7_COSMO_Volue_cubic_ang	807.84
PM7_Electron_Affinity_ev	-4.805
PM7_Ionization_Energy_ev	1.458
PM7_Energy_Gap_ev	6.263
PM7_Global_Hardness_ev	3.1315
PM7_Global_Softness_ev	0.3193357815743254
PM7_Chemical_Potential_ev	1.6735
PM7_Electronigativity_ev	-1.6735
PM7_Back_Donation_Energy_ev	-0.782875
PM7_Electrophilicity_ev	0.44716625419128214
OPENEYE_Name	(2~{S})-2-[[4-[(1~{S})-1-[(2-amino-4-oxo-3~{H}-quinazolin-6-yl)methyl]-2-[[2-[[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-2-yl]amino]-2-oxo-ethyl]ammonio]-1-hydroxy-ethyl]benzoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)[O-])C(Cc2ccc3c(c2)c(=O)[nH]c(n3)N)(C[NH2+]CC(=O)NC4C(C(C(O4)COP(=O)([O-])[O-])O)O)O
Canonical_SMILES	O=C(N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)C[NH2+]C[C@@](c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)(Cc1ccc2c(c1)c(=O)[nH]c(n2)N)O
InChI	1/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/p-3/fC30H34N6O15P/h32-33,35-36H,31H2/q-3
InChI_3D	1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/p+1/t19-,20+,23+,24+,27+,30+/m0/s1
AuxInfo	1/1/N:5,1,2,3,4,6,27,25,7,23,24,26,28,11,9,10,8,12,29,21,16,17,19,20,15,13,22,18,14,30,33,36,34,31,35,32,43,37,44,48,49,42,41,38,45,50,39,40,46,51,47,52/E:(2,3)(4,5)(38,39)(44,45)(47,48,49)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-O-O-O-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s8;;s9;;;;;s19;s19;s20;s11;s16;s17;s21;s25;;s18s27;s10s23s28;s12d14;s13s14;s14;s15s29;s16s22;s24s28;s17;s18;;;d13;d15;d16;d17;d18;;s21s22;s19;s20;s30;s26;s39s40d46s51;s1;s2;s3;s4;s5;s6;s7;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s33;s33;s34;s35;s36;s36;s48;s49;s50;/rC:-4.9888,-1.8875,0;-4.1191,-3.3888,0;-4.119,-1.3836,0;-3.2493,-2.8849,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;-4.9844,-2.8875,0;-3.2448,-1.8798,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.8497,-3.3888,0;-3.7357,2.4586,0;-9.3094,-6.3938,0;-6.2123,-5.7553,0;-6.5506,4.2737,0;-5.5491,4.2741,0;-6.8567,3.3218,0;-5.2369,3.3225,0;-.8653,-.5013,0;-3.2344,1.5933,0;-8.4441,-5.8926,0;-7.7333,1.8072,0;-7.5788,-5.3913,0;-2.2319,-.1372,0;-6.7136,-4.89,0;-1.7306,-1.0025,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-5.8483,-4.3888,0;-4.7357,2.4572,0;-2.7331,.7281,0;-10.1762,-5.8951,0;-6.711,-6.6221,0;-9.2359,-.7894,0;-7.8695,-.4247,0;2.6037,-1.4989,0;-6.7165,-2.89,0;-3.2369,3.3254,0;-9.308,-7.3938,0;-5.2123,-5.7539,0;-9.6006,.577,0;-6.0492,2.7313,0;-6.3699,6.0144,0;-3.8381,4.6414,0;-1.2293,-1.8678,0;-8.2342,.9417,0;-8.735,.0761,0;-5.4225,-1.6387,0;-4.1191,-3.8888,0;-4.1212,-.8836,0;-2.8167,-3.1355,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-7.0399,4.3766,0;-5.602,4.7713,0;-7.3137,3.5247,0;-4.7806,3.5268,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.8017,1.844,0;-3.667,1.3427,0;-8.1935,-6.3252,0;-8.6948,-5.4599,0;-8.166,2.0576,0;-7.3005,1.5567,0;-7.3282,-5.8239,0;-7.8295,-4.9587,0;-2.6645,-.3879,0;-1.7992,.1134,0;-6.9642,-4.4574,0;3.9078,-.2477,0;4.7725,1.2583,0;4.3392,2.0082,0;-5.4149,-4.6381,0;-4.985,2.0238,0;-2.3005,.9787,0;-3.1658,.4774,0;-6.7748,6.3078,0;-3.6845,5.1173,0;-.7293,-1.8671,0;
Duplicates	DB02794_p0_t1;DB02794_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t1.sdf