CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04057_t0 (4354)

Formula C₃₂H₃₄N₉O₁₅P

MW 815.65

InChIKey XRZABKCMPVBQFX-JNWPXAEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 57

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 24

HB_Donor 10

HB_Acceptor 15

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -4.84

logP -0.109

PSA 395.84

MR 191.381

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -564.29402

PM7_Total_Energy_ev -10672.90485

PM7_Electronic_Energy_ev -118986.7919

PM7_Dipole_Debye 9.10346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 662.09

PM7_COSMO_Volue_cubic_ang 868.84

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 3.657846362229102

OPENEYE_Name (2~{S})-2-[[4-[(2-amino-4-oxo-1~{H}-pyrido[3,2-d]pyrimidin-6-yl)methyl-[(~{E})-3-[5-carbamoyl-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]prop-2-enoyl]amino]benzoyl]amino]pentanedioic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(C(=O)C=Cc2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)C(=O)N)Cc4ccc5c(n4)c(=O)nc([nH]5)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(C(=O)/C=C/c1n(cnc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)Cc1ccc2c(n1)c(=O)nc([nH]2)N

InChI 1/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/f/h37-38,43,50,52-53H,33-34H2

InChI_3D 1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26+,30+/m0/s1

AuxInfo 1/1/N:1,2,6,4,5,3,31,17,18,29,28,30,7,8,14,10,9,32,13,26,21,22,11,12,24,25,20,19,15,27,23,16,39,38,33,34,40,37,35,41,36,45,46,50,52,53,44,43,42,47,51,48,54,55,56,49,57/E:(1,2)(4,5)(43,44)(50,51)(52,53,54)/F:1,2,6,4,5,3,31,17,18,29,28,30,7,8,14,10,9,32,13,26,21,22,11,12,24,25,20,19,15,27,23,16,39,38,33,34,40,37,35,41,36,45,50,46,52,53,44,43,42,51,47,54,55,48,56,49,57/E:(1,2)(4,5)(52,53)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;d9;;d12;s6;s11;;s13;w17;s8;s12;s18;;;;s24;s24;s25;s14;s22;s26;s29;s23s31;d7s12;s11d14;s15d16;s7s13s27;s9s16;s16;s20;s19s32;s10s21s28;d15;d19;d20;d21;d22;d23;;s26s27;s22;s23;s24;s25;;;s30;d48s54s55s56;s1;s2;s3;s4;s5;s6;s7;s17;s18;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s38;s39;s39;s40;s50;s51;s52;s53;s54;s55;/rC:-.8596,-4.5198,0;-2.5946,-4.5223,0;.8679,.5078,0;-.861,-3.5146,0;-2.596,-3.5171,0;;-3.9701,3.2792,0;-1.7264,-5.0186,0;1.7358,0,0;-1.7292,-3.0082,0;1.7371,-1.0057,0;-2.658,2.3259,0;-3.468,1.7394,0;0,-1.0057,0;2.6038,-1.5046,0;3.4735,.0022,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-1.7249,-6.0186,0;-1.707,2.0166,0;-2.5974,-1.5094,0;-2.5846,-10.5198,0;-3.5888,-7.5212,0;-6.8436,2.1778,0;-6.0969,1.5104,0;-6.4378,3.0917,0;-5.2301,2.0122,0;-.8653,-1.5069,0;-2.586,-9.5198,0;-6.0826,4.8053,0;-2.5874,-8.5198,0;-2.5888,-7.5198,0;-2.9685,3.2779,0;.8679,-1.5035,0;3.4748,-1.0035,0;-4.2798,2.3237,0;2.6012,.5067,0;4.3394,.5024,0;-.9637,2.6855,0;-2.5902,-6.5198,0;-1.7306,-2.0082,0;2.6037,-2.5046,0;-.8582,-6.5173,0;-1.4994,1.0384,0;-3.4627,-2.0106,0;-3.4499,-11.021,0;-4.0901,-6.6559,0;-5.4737,7.7429,0;-5.4421,2.9942,0;-1.7178,-11.0186,0;-4.0876,-8.3879,0;-7.8683,.7592,0;-5.0654,.0967,0;-4.6975,6.5607,0;-6.6558,6.9666,0;-5.8796,5.7845,0;-5.6766,6.7637,0;-.4266,-4.7698,0;-3.0268,-4.7735,0;.8679,1.0078,0;-.4276,-3.2653,0;-3.0301,-3.269,0;-.4337,.2487,0;-4.2639,3.6838,0;-3.8982,-.2612,0;-2.1661,-.2588,0;-7.277,2.427,0;-6.4675,1.1748,0;-6.9138,3.2448,0;-5.0259,1.5559,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-3.086,-9.5205,0;-2.086,-9.5191,0;-6.5722,4.9068,0;-5.593,4.7038,0;-3.0874,-8.5205,0;-2.0874,-8.5191,0;-2.0888,-7.5191,0;2.5999,1.0067,0;4.3393,1.0024,0;4.7725,.2525,0;-1.0675,3.1746,0;-.4882,2.5308,0;-3.0236,-6.2704,0;-1.7171,-11.5185,0;-4.5876,-8.3887,0;-8.3657,.8101,0;-5.2678,-.3605,0;-4.3648,6.934,0;-6.9885,6.5934,0;

Duplicates DB04057_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t0.sdf

Formula	C₃₂H₃₄N₉O₁₅P
MW	815.65
InChIKey	XRZABKCMPVBQFX-JNWPXAEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	57
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	24
HB_Donor	10
HB_Acceptor	15
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-4.84
logP	-0.109
PSA	395.84
MR	191.381
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-564.29402
PM7_Total_Energy_ev	-10672.90485
PM7_Electronic_Energy_ev	-118986.7919
PM7_Dipole_Debye	9.10346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	662.09
PM7_COSMO_Volue_cubic_ang	868.84
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	3.657846362229102
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-4-oxo-1~{H}-pyrido[3,2-d]pyrimidin-6-yl)methyl-[(~{E})-3-[5-carbamoyl-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]prop-2-enoyl]amino]benzoyl]amino]pentanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(C(=O)C=Cc2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)C(=O)N)Cc4ccc5c(n4)c(=O)nc([nH]5)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(C(=O)/C=C/c1n(cnc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)Cc1ccc2c(n1)c(=O)nc([nH]2)N
InChI	1/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/f/h37-38,43,50,52-53H,33-34H2
InChI_3D	1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26+,30+/m0/s1
AuxInfo	1/1/N:1,2,6,4,5,3,31,17,18,29,28,30,7,8,14,10,9,32,13,26,21,22,11,12,24,25,20,19,15,27,23,16,39,38,33,34,40,37,35,41,36,45,46,50,52,53,44,43,42,47,51,48,54,55,56,49,57/E:(1,2)(4,5)(43,44)(50,51)(52,53,54)/F:1,2,6,4,5,3,31,17,18,29,28,30,7,8,14,10,9,32,13,26,21,22,11,12,24,25,20,19,15,27,23,16,39,38,33,34,40,37,35,41,36,45,50,46,52,53,44,43,42,51,47,54,55,48,56,49,57/E:(1,2)(4,5)(52,53)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;d9;;d12;s6;s11;;s13;w17;s8;s12;s18;;;;s24;s24;s25;s14;s22;s26;s29;s23s31;d7s12;s11d14;s15d16;s7s13s27;s9s16;s16;s20;s19s32;s10s21s28;d15;d19;d20;d21;d22;d23;;s26s27;s22;s23;s24;s25;;;s30;d48s54s55s56;s1;s2;s3;s4;s5;s6;s7;s17;s18;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s38;s39;s39;s40;s50;s51;s52;s53;s54;s55;/rC:-.8596,-4.5198,0;-2.5946,-4.5223,0;.8679,.5078,0;-.861,-3.5146,0;-2.596,-3.5171,0;;-3.9701,3.2792,0;-1.7264,-5.0186,0;1.7358,0,0;-1.7292,-3.0082,0;1.7371,-1.0057,0;-2.658,2.3259,0;-3.468,1.7394,0;0,-1.0057,0;2.6038,-1.5046,0;3.4735,.0022,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-1.7249,-6.0186,0;-1.707,2.0166,0;-2.5974,-1.5094,0;-2.5846,-10.5198,0;-3.5888,-7.5212,0;-6.8436,2.1778,0;-6.0969,1.5104,0;-6.4378,3.0917,0;-5.2301,2.0122,0;-.8653,-1.5069,0;-2.586,-9.5198,0;-6.0826,4.8053,0;-2.5874,-8.5198,0;-2.5888,-7.5198,0;-2.9685,3.2779,0;.8679,-1.5035,0;3.4748,-1.0035,0;-4.2798,2.3237,0;2.6012,.5067,0;4.3394,.5024,0;-.9637,2.6855,0;-2.5902,-6.5198,0;-1.7306,-2.0082,0;2.6037,-2.5046,0;-.8582,-6.5173,0;-1.4994,1.0384,0;-3.4627,-2.0106,0;-3.4499,-11.021,0;-4.0901,-6.6559,0;-5.4737,7.7429,0;-5.4421,2.9942,0;-1.7178,-11.0186,0;-4.0876,-8.3879,0;-7.8683,.7592,0;-5.0654,.0967,0;-4.6975,6.5607,0;-6.6558,6.9666,0;-5.8796,5.7845,0;-5.6766,6.7637,0;-.4266,-4.7698,0;-3.0268,-4.7735,0;.8679,1.0078,0;-.4276,-3.2653,0;-3.0301,-3.269,0;-.4337,.2487,0;-4.2639,3.6838,0;-3.8982,-.2612,0;-2.1661,-.2588,0;-7.277,2.427,0;-6.4675,1.1748,0;-6.9138,3.2448,0;-5.0259,1.5559,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-3.086,-9.5205,0;-2.086,-9.5191,0;-6.5722,4.9068,0;-5.593,4.7038,0;-3.0874,-8.5205,0;-2.0874,-8.5191,0;-2.0888,-7.5191,0;2.5999,1.0067,0;4.3393,1.0024,0;4.7725,.2525,0;-1.0675,3.1746,0;-.4882,2.5308,0;-3.0236,-6.2704,0;-1.7171,-11.5185,0;-4.5876,-8.3887,0;-8.3657,.8101,0;-5.2678,-.3605,0;-4.3648,6.934,0;-6.9885,6.5934,0;
Duplicates	DB04057_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t0.sdf