CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02794_p0_t0 (3061)

Formula C₃₀H₃₇N₆O₁₅P

MW 752.63

InChIKey QZUCAWXKEZPFBV-QEEVLDHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 21

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -4.63

logP -1.0009

PSA 363.09

MR 175.467

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -656.04964

PM7_Total_Energy_ev -9910.81158

PM7_Electronic_Energy_ev -110174.84564

PM7_Dipole_Debye 14.2392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 602.38

PM7_COSMO_Volue_cubic_ang 827.66

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 3.0718291153935455

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

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)C(Cc2ccc3c(c2)c(=O)nc([nH]3)N)(CNCC(=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)CNC[C@@](c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)(Cc1ccc2c(c1)c(=O)nc([nH]2)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)/f/h33-35,38,44,47-48H,31H2

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)/t19-,20+,23+,24+,27+,30+/m0/s1

AuxInfo 1/1/N:5,1,2,3,4,6,27,25,7,23,24,26,28,11,9,10,8,12,29,21,16,17,19,20,15,13,22,18,14,30,33,36,34,32,35,31,39,40,44,46,47,38,37,41,45,48,42,49,50,51,43,52/E:(2,3)(4,5)(38,39)(44,45)(47,48,49)/F:5,1,2,3,4,6,27,25,7,23,24,26,28,11,9,10,8,12,29,21,16,17,19,20,15,13,22,18,14,30,33,36,34,32,35,31,39,44,40,46,47,38,37,45,41,48,49,50,42,51,43,52/E:(2,3)(4,5)(47,48)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s8;;s9;;;;;s19;s19;s20;s11;s16;s17;s21;s25;;s18s27;s10s23s28;s13d14;s12s14;s14;s15s29;s16s22;s24s28;d13;d15;d16;d17;d18;;s21s22;s17;s18;s19;s20;s30;;;s26;d42s49s50s51;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;s44;s45;s46;s47;s48;s49;s50;/rC:-2.6155,2.2557,0;-4.1168,1.386,0;-2.1117,1.3859,0;-3.6129,.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;-3.6156,2.2513,0;-2.6078,.5117,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.1168,3.1166,0;-3.4582,-4.0051,0;-5.9872,6.078,0;-3.2541,5.3499,0;-4.9798,-6.9889,0;-4.1137,-6.486,0;-5.7228,-6.3198,0;-4.3221,-5.5063,0;-.8653,-.5013,0;-3.4597,-3.0051,0;-5.4859,5.2127,0;-7.2418,-5.4508,0;-4.9846,4.3474,0;-2.5959,-1.5038,0;-4.1194,4.8487,0;-1.7306,-1.0025,0;3.4748,.0023,0;2.6012,1.5123,0;4.9888,1.8834,0;-3.6181,3.9834,0;-4.3235,-4.5063,0;-3.4612,-2.0051,0;2.6037,-1.4989,0;-5.1168,3.1151,0;-2.5915,-4.5038,0;-5.4884,6.9447,0;-2.3873,4.8512,0;-9.8458,-3.961,0;-5.3214,-5.4035,0;-6.9872,6.0765,0;-3.2555,6.3499,0;-3.9488,-8.403,0;-2.4499,-5.9437,0;-1.2293,-1.8678,0;-8.4812,-3.5896,0;-9.4744,-5.3256,0;-8.1098,-4.9542,0;-8.9778,-4.4576,0;-2.3668,2.6894,0;-4.6168,1.386,0;-1.6117,1.3881,0;-3.8636,.0835,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-5.3511,-7.3238,0;-3.9096,-6.9424,0;-6.0159,-6.7249,0;-3.8249,-5.4537,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.9597,-3.0043,0;-3.9597,-3.0058,0;-5.0533,5.4633,0;-5.9186,4.962,0;-7.4901,-5.8848,0;-6.9935,-5.0168,0;-4.734,3.9147,0;-5.4173,4.0968,0;-2.8465,-1.0712,0;-2.3452,-1.9364,0;-4.37,5.2813,0;2.5998,2.0123,0;4.9886,2.3834,0;5.4219,1.6335,0;-3.1181,3.9841,0;-4.7569,-4.257,0;-3.8945,-1.7557,0;-7.2378,6.5092,0;-2.8229,6.6006,0;-4.1514,-8.8601,0;-2.078,-6.2779,0;-.7293,-1.8671,0;-8.7329,-3.1576,0;-9.2227,-5.7576,0;

Duplicates DB02794_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t0.sdf

Formula	C₃₀H₃₇N₆O₁₅P
MW	752.63
InChIKey	QZUCAWXKEZPFBV-QEEVLDHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	21
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-4.63
logP	-1.0009
PSA	363.09
MR	175.467
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-656.04964
PM7_Total_Energy_ev	-9910.81158
PM7_Electronic_Energy_ev	-110174.84564
PM7_Dipole_Debye	14.2392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	602.38
PM7_COSMO_Volue_cubic_ang	827.66
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	3.0718291153935455
OPENEYE_Name	(2~{S})-2-[[4-[(1~{S})-1-[(2-amino-4-oxo-1~{H}-quinazolin-6-yl)methyl]-2-[[2-[[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]amino]-2-oxo-ethyl]amino]-1-hydroxy-ethyl]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)C(Cc2ccc3c(c2)c(=O)nc([nH]3)N)(CNCC(=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)CNC[C@@](c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)(Cc1ccc2c(c1)c(=O)nc([nH]2)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)/f/h33-35,38,44,47-48H,31H2
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)/t19-,20+,23+,24+,27+,30+/m0/s1
AuxInfo	1/1/N:5,1,2,3,4,6,27,25,7,23,24,26,28,11,9,10,8,12,29,21,16,17,19,20,15,13,22,18,14,30,33,36,34,32,35,31,39,40,44,46,47,38,37,41,45,48,42,49,50,51,43,52/E:(2,3)(4,5)(38,39)(44,45)(47,48,49)/F:5,1,2,3,4,6,27,25,7,23,24,26,28,11,9,10,8,12,29,21,16,17,19,20,15,13,22,18,14,30,33,36,34,32,35,31,39,44,40,46,47,38,37,45,41,48,49,50,42,51,43,52/E:(2,3)(4,5)(47,48)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s8;;s9;;;;;s19;s19;s20;s11;s16;s17;s21;s25;;s18s27;s10s23s28;s13d14;s12s14;s14;s15s29;s16s22;s24s28;d13;d15;d16;d17;d18;;s21s22;s17;s18;s19;s20;s30;;;s26;d42s49s50s51;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;s44;s45;s46;s47;s48;s49;s50;/rC:-2.6155,2.2557,0;-4.1168,1.386,0;-2.1117,1.3859,0;-3.6129,.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;-3.6156,2.2513,0;-2.6078,.5117,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.1168,3.1166,0;-3.4582,-4.0051,0;-5.9872,6.078,0;-3.2541,5.3499,0;-4.9798,-6.9889,0;-4.1137,-6.486,0;-5.7228,-6.3198,0;-4.3221,-5.5063,0;-.8653,-.5013,0;-3.4597,-3.0051,0;-5.4859,5.2127,0;-7.2418,-5.4508,0;-4.9846,4.3474,0;-2.5959,-1.5038,0;-4.1194,4.8487,0;-1.7306,-1.0025,0;3.4748,.0023,0;2.6012,1.5123,0;4.9888,1.8834,0;-3.6181,3.9834,0;-4.3235,-4.5063,0;-3.4612,-2.0051,0;2.6037,-1.4989,0;-5.1168,3.1151,0;-2.5915,-4.5038,0;-5.4884,6.9447,0;-2.3873,4.8512,0;-9.8458,-3.961,0;-5.3214,-5.4035,0;-6.9872,6.0765,0;-3.2555,6.3499,0;-3.9488,-8.403,0;-2.4499,-5.9437,0;-1.2293,-1.8678,0;-8.4812,-3.5896,0;-9.4744,-5.3256,0;-8.1098,-4.9542,0;-8.9778,-4.4576,0;-2.3668,2.6894,0;-4.6168,1.386,0;-1.6117,1.3881,0;-3.8636,.0835,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-5.3511,-7.3238,0;-3.9096,-6.9424,0;-6.0159,-6.7249,0;-3.8249,-5.4537,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.9597,-3.0043,0;-3.9597,-3.0058,0;-5.0533,5.4633,0;-5.9186,4.962,0;-7.4901,-5.8848,0;-6.9935,-5.0168,0;-4.734,3.9147,0;-5.4173,4.0968,0;-2.8465,-1.0712,0;-2.3452,-1.9364,0;-4.37,5.2813,0;2.5998,2.0123,0;4.9886,2.3834,0;5.4219,1.6335,0;-3.1181,3.9841,0;-4.7569,-4.257,0;-3.8945,-1.7557,0;-7.2378,6.5092,0;-2.8229,6.6006,0;-4.1514,-8.8601,0;-2.078,-6.2779,0;-.7293,-1.8671,0;-8.7329,-3.1576,0;-9.2227,-5.7576,0;
Duplicates	DB02794_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02794_p0_t0.sdf