CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04057_t1 (4355)

Formula C₃₂H₃₀N₉O₁₅P

MW 811.61

InChIKey XRZABKCMPVBQFX-URGZDIQUNA-J

Entry_Date 2023-09-01

Net_Charge -4

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 8

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -4.75

logP -0.109

PSA 395.84

MR 191.381

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.8128

PM7_Total_Energy_ev -10617.62847

PM7_Electronic_Energy_ev -116646.40484

PM7_Dipole_Debye 37.80569

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.189

PM7_LUMO_Energy_ev 6.014

PM7_COSMO_Area_square_ang 641.45

PM7_COSMO_Volue_cubic_ang 841.35

PM7_Electron_Affinity_ev -6.014

PM7_Ionization_Energy_ev -0.189

PM7_Energy_Gap_ev 5.825

PM7_Global_Hardness_ev 2.9125

PM7_Global_Softness_ev 0.34334763948497854

PM7_Chemical_Potential_ev 3.1015

PM7_Electronigativity_ev -3.1015

PM7_Back_Donation_Energy_ev -0.728125

PM7_Electrophilicity_ev 1.6513823605150215

OPENEYE_Name (2~{S})-2-[[4-[(2-amino-4-oxo-3~{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-(phosphonatooxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]prop-2-enoyl]amino]benzoyl]amino]pentanedioate

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)[nH]c(n5)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)[nH]c(n2)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)/p-4/fC32H30N9O15P/h37,39H,33-34H2/q-4

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:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOO-O-OOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s15s16;s7s13s27;s9d16;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;s35;s38;s38;s39;s39;s40;s52;s53;/rC:-4.12,-.389,0;-4.9919,1.1111,0;.8679,-.4978,0;-3.251,.1162,0;-4.1228,1.6162,0;;-5.2139,6.5688,0;-4.9861,.1111,0;1.7371,0,0;-3.2479,1.1213,0;1.7358,1.0057,0;-5.0374,4.9566,0;-4.1263,5.3688,0;0,1.0057,0;2.6012,1.5124,0;3.4748,.0022,0;-2.6082,4.4982,0;-2.6053,3.4982,0;-5.8507,-.3914,0;-5.2408,3.9775,0;-1.7378,3.0007,0;-8.8094,-2.266,0;-8.0852,.4681,0;-2.8318,8.5169,0;-2.6229,7.5375,0;-3.8266,8.6182,0;-3.4887,7.034,0;-.8675,1.5032,0;-7.9448,-1.7635,0;-5.4905,9.1602,0;-7.0802,-1.261,0;-7.5827,-.3964,0;-5.7099,5.6986,0;.8679,1.5135,0;3.4735,1.0079,0;-4.2307,6.3636,0;2.6038,-.4989,0;4.3408,-.4979,0;-6.1904,3.6641,0;-6.7181,.1061,0;-1.7349,2.0007,0;2.5985,2.5124,0;-5.8478,-1.3914,0;-4.4946,3.3118,0;-.8733,3.5032,0;-9.6768,-1.7685,0;-7.5877,1.3356,0;-8.343,10.0893,0;-4.236,7.7054,0;-8.8065,-3.266,0;-9.0852,.4652,0;-1.0916,8.7026,0;-1.9074,5.9404,0;-7.7019,8.8288,0;-7.0824,10.7304,0;-6.4413,9.4699,0;-7.3922,9.7796,0;-4.1193,-.889,0;-5.426,1.3592,0;.8677,-.9978,0;-2.818,-.1339,0;-4.1257,2.1162,0;-.4327,-.2506,0;-5.4194,7.0247,0;-2.1759,4.7494,0;-3.0376,3.2469,0;-2.833,9.0169,0;-2.1476,7.6927,0;-3.7232,9.1074,0;-3.1938,6.6302,0;-.6187,1.9369,0;-1.1162,1.0695,0;-8.196,-1.3312,0;-7.6935,-2.1958,0;-5.3356,9.6356,0;-5.6454,8.6848,0;-6.6479,-1.0098,0;-6.8289,-1.6933,0;-8.015,-.6477,0;3.9064,1.258,0;4.7738,-.248,0;4.3407,-.9979,0;-6.5635,3.997,0;-6.2921,3.1746,0;-6.7196,.6061,0;-.889,9.1597,0;-1.41,5.8893,0;

Duplicates DB04057_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t1.sdf

Formula	C₃₂H₃₀N₉O₁₅P
MW	811.61
InChIKey	XRZABKCMPVBQFX-URGZDIQUNA-J
Entry_Date	2023-09-01
Net_Charge	-4
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	8
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-4.75
logP	-0.109
PSA	395.84
MR	191.381
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.8128
PM7_Total_Energy_ev	-10617.62847
PM7_Electronic_Energy_ev	-116646.40484
PM7_Dipole_Debye	37.80569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.189
PM7_LUMO_Energy_ev	6.014
PM7_COSMO_Area_square_ang	641.45
PM7_COSMO_Volue_cubic_ang	841.35
PM7_Electron_Affinity_ev	-6.014
PM7_Ionization_Energy_ev	-0.189
PM7_Energy_Gap_ev	5.825
PM7_Global_Hardness_ev	2.9125
PM7_Global_Softness_ev	0.34334763948497854
PM7_Chemical_Potential_ev	3.1015
PM7_Electronigativity_ev	-3.1015
PM7_Back_Donation_Energy_ev	-0.728125
PM7_Electrophilicity_ev	1.6513823605150215
OPENEYE_Name	(2~{S})-2-[[4-[(2-amino-4-oxo-3~{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-(phosphonatooxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]prop-2-enoyl]amino]benzoyl]amino]pentanedioate
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)[nH]c(n5)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)[nH]c(n2)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)/p-4/fC32H30N9O15P/h37,39H,33-34H2/q-4
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:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOO-O-OOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s15s16;s7s13s27;s9d16;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;s35;s38;s38;s39;s39;s40;s52;s53;/rC:-4.12,-.389,0;-4.9919,1.1111,0;.8679,-.4978,0;-3.251,.1162,0;-4.1228,1.6162,0;;-5.2139,6.5688,0;-4.9861,.1111,0;1.7371,0,0;-3.2479,1.1213,0;1.7358,1.0057,0;-5.0374,4.9566,0;-4.1263,5.3688,0;0,1.0057,0;2.6012,1.5124,0;3.4748,.0022,0;-2.6082,4.4982,0;-2.6053,3.4982,0;-5.8507,-.3914,0;-5.2408,3.9775,0;-1.7378,3.0007,0;-8.8094,-2.266,0;-8.0852,.4681,0;-2.8318,8.5169,0;-2.6229,7.5375,0;-3.8266,8.6182,0;-3.4887,7.034,0;-.8675,1.5032,0;-7.9448,-1.7635,0;-5.4905,9.1602,0;-7.0802,-1.261,0;-7.5827,-.3964,0;-5.7099,5.6986,0;.8679,1.5135,0;3.4735,1.0079,0;-4.2307,6.3636,0;2.6038,-.4989,0;4.3408,-.4979,0;-6.1904,3.6641,0;-6.7181,.1061,0;-1.7349,2.0007,0;2.5985,2.5124,0;-5.8478,-1.3914,0;-4.4946,3.3118,0;-.8733,3.5032,0;-9.6768,-1.7685,0;-7.5877,1.3356,0;-8.343,10.0893,0;-4.236,7.7054,0;-8.8065,-3.266,0;-9.0852,.4652,0;-1.0916,8.7026,0;-1.9074,5.9404,0;-7.7019,8.8288,0;-7.0824,10.7304,0;-6.4413,9.4699,0;-7.3922,9.7796,0;-4.1193,-.889,0;-5.426,1.3592,0;.8677,-.9978,0;-2.818,-.1339,0;-4.1257,2.1162,0;-.4327,-.2506,0;-5.4194,7.0247,0;-2.1759,4.7494,0;-3.0376,3.2469,0;-2.833,9.0169,0;-2.1476,7.6927,0;-3.7232,9.1074,0;-3.1938,6.6302,0;-.6187,1.9369,0;-1.1162,1.0695,0;-8.196,-1.3312,0;-7.6935,-2.1958,0;-5.3356,9.6356,0;-5.6454,8.6848,0;-6.6479,-1.0098,0;-6.8289,-1.6933,0;-8.015,-.6477,0;3.9064,1.258,0;4.7738,-.248,0;4.3407,-.9979,0;-6.5635,3.997,0;-6.2921,3.1746,0;-6.7196,.6061,0;-.889,9.1597,0;-1.41,5.8893,0;
Duplicates	DB04057_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04057_t1.sdf