CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02223_s0_p0_t1 (2479)

Formula C₃₅H₃₇N₈O₁₅

MW 809.72

InChIKey SQRYGVCBUVIUBB-ZIBXRTBINA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 100

Number_Heavy_Atoms 58

Number_Rings 3

Number_Bonds 102

Rotat_Bonds 33

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 23

HB_Donor 10

HB_Acceptor 15

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -1.27

logP -0.9084

PSA 389.93

MR 200.764

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.42987

PM7_Total_Energy_ev -10718.91028

PM7_Electronic_Energy_ev -130162.42628

PM7_Dipole_Debye 27.2857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.124

PM7_LUMO_Energy_ev 1.546

PM7_COSMO_Area_square_ang 638.77

PM7_COSMO_Volue_cubic_ang 917.31

PM7_Electron_Affinity_ev -1.546

PM7_Ionization_Energy_ev 2.124

PM7_Energy_Gap_ev 3.67

PM7_Global_Hardness_ev 1.835

PM7_Global_Softness_ev 0.5449591280653951

PM7_Chemical_Potential_ev -0.289

PM7_Electronigativity_ev 0.289

PM7_Back_Donation_Energy_ev -0.45875

PM7_Electrophilicity_ev 0.022757765667574932

OPENEYE_Name (2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[(4~{S})-4-[[4-[2-(2-azaniumylidene-4-oxo-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)ethyl]benzoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]pentanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)[O-])CCC2=C3C(=[NH+]C(=[NH2+])NC3=O)N=C2

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCC1=c2c(N=C1)[nH]c(=[NH2])[nH]c2=O

InChI 1/C35H40N8O15/c36-35-42-28-27(30(50)43-35)18(15-37-28)6-3-16-1-4-17(5-2-16)29(49)41-22(34(57)58)9-13-25(46)39-20(32(53)54)7-11-23(44)38-19(31(51)52)8-12-24(45)40-21(33(55)56)10-14-26(47)48/h1-2,4-5,15,19-22H,3,6-14H2,(H,38,44)(H,39,46)(H,40,45)(H,41,49)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,36,43,50)/p-3/fC35H37N8O15/h38-43H,36H2/q-3

InChI_3D 1S/C35H42N8O15/c36-35-42-28-27(30(50)43-35)18(15-37-28)6-3-16-1-4-17(5-2-16)29(49)41-22(34(57)58)9-13-25(46)39-20(32(53)54)7-11-23(44)38-19(31(51)52)8-12-24(45)40-21(33(55)56)10-14-26(47)48/h1-2,4-5,15,19-22,42H,3,6-14,36H2,(H,38,44)(H,39,46)(H,40,45)(H,41,49)(H,43,50)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t19-,20-,21-,22-/m0/s1

AuxInfo 1/1/N:3,4,22,1,2,23,29,30,28,31,25,26,24,27,7,6,5,9,34,33,35,32,15,16,14,17,8,10,13,11,20,19,21,18,12,43,36,41,40,42,39,38,37,52,53,51,44,54,50,49,47,57,46,56,48,58,45,55/E:(1,2)(4,5)(47,48)(51,52)(53,54)(55,56)(57,58)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNN+O-O-O-O-O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7d8;s8;s8;;s5;;;;;;;;;s6;s9s22;s14;s15;s16;s17;s24;s25;s26;s27;s18s28;s19s29;s20s30;s21s31;d7s10;s11s12;d10s12;s13s32;s14s33;s15s34;s16s35;d12;s17;s18;s19;s20;s21;d11;d13;d14;d15;d16;d17;d18;d19;d20;d21;s1;s2;s3;s4;s7;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s37;s38;s39;s40;s41;s42;s43;s43;/rC:2.2197,4.0239,0;.5697,4.5601,0;1.9091,3.0679,0;.259,3.6041,0;1.5485,4.7651,0;.9271,2.8531,0;.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.8575,5.7162,0;2.4246,10.2635,0;2.9917,14.8109,0;3.5588,19.3582,0;4.5131,22.7283,0;.5464,7.7194,0;1.1135,12.2668,0;1.6806,16.8141,0;5.7971,20.2081,0;.6181,1.9021,0;.309,.951,0;2.1156,9.3125,0;2.6827,13.8598,0;3.2498,18.4072,0;4.204,21.7772,0;1.8065,8.3614,0;2.3736,12.9088,0;2.9407,17.4561,0;3.895,20.8262,0;1.4975,7.4104,0;2.0646,11.9577,0;2.6317,16.5051,0;4.846,20.5171,0;0,-1.6294,0;-2.6938,-.311,0;-1.8258,-1.8147,0;1.1884,6.4593,0;1.7555,11.0067,0;2.3226,15.554,0;4.537,19.5661,0;-3.5591,-1.818,0;3.844,23.4715,0;.3385,8.6976,0;.3703,11.5977,0;1.4727,17.7923,0;6.5402,20.8772,0;-1.8258,1.1969,0;2.8357,5.924,0;3.4028,10.4714,0;3.9699,15.0187,0;2.8897,20.1014,0;5.4912,22.9362,0;-.1968,7.0503,0;.9056,13.2449,0;.9374,16.145,0;6.0049,19.2299,0;2.7087,4.1285,0;.2357,4.9321,0;2.2447,2.6973,0;-.2304,3.5016,0;1.092,-.8146,0;1.0936,1.7476,0;.1426,2.0566,0;-.1665,1.1056,0;.7846,.7965,0;1.64,9.467,0;2.5911,9.1579,0;3.1582,13.7053,0;2.2071,14.0143,0;2.7742,18.5617,0;3.7253,18.2526,0;4.6795,21.6227,0;3.7285,21.9318,0;1.331,8.516,0;2.282,8.2069,0;2.8491,12.7543,0;1.8981,13.0633,0;2.4652,17.6107,0;3.4162,17.3016,0;3.7404,20.3507,0;3.4194,20.9807,0;1.973,7.2559,0;2.5401,11.8032,0;3.1072,16.3506,0;5.0005,20.9927,0;-3.1275,-.0623,0;-1.8261,-2.3147,0;.6993,6.3554,0;1.2664,10.9027,0;1.8335,15.4501,0;4.8715,19.1945,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;

Duplicates DB02223_s0_p0_t1;DB02223_s0_p7_t0;DB02223_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02223_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02223_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02223_s0_p0_t1.sdf

Formula	C₃₅H₃₇N₈O₁₅
MW	809.72
InChIKey	SQRYGVCBUVIUBB-ZIBXRTBINA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	100
Number_Heavy_Atoms	58
Number_Rings	3
Number_Bonds	102
Rotat_Bonds	33
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	23
HB_Donor	10
HB_Acceptor	15
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-1.27
logP	-0.9084
PSA	389.93
MR	200.764
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.42987
PM7_Total_Energy_ev	-10718.91028
PM7_Electronic_Energy_ev	-130162.42628
PM7_Dipole_Debye	27.2857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.124
PM7_LUMO_Energy_ev	1.546
PM7_COSMO_Area_square_ang	638.77
PM7_COSMO_Volue_cubic_ang	917.31
PM7_Electron_Affinity_ev	-1.546
PM7_Ionization_Energy_ev	2.124
PM7_Energy_Gap_ev	3.67
PM7_Global_Hardness_ev	1.835
PM7_Global_Softness_ev	0.5449591280653951
PM7_Chemical_Potential_ev	-0.289
PM7_Electronigativity_ev	0.289
PM7_Back_Donation_Energy_ev	-0.45875
PM7_Electrophilicity_ev	0.022757765667574932
OPENEYE_Name	(2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-[[(4~{S})-4-[[4-[2-(2-azaniumylidene-4-oxo-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl)ethyl]benzoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]pentanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)[O-])CCC2=C3C(=[NH+]C(=[NH2+])NC3=O)N=C2
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCC1=c2c(N=C1)[nH]c(=[NH2])[nH]c2=O
InChI	1/C35H40N8O15/c36-35-42-28-27(30(50)43-35)18(15-37-28)6-3-16-1-4-17(5-2-16)29(49)41-22(34(57)58)9-13-25(46)39-20(32(53)54)7-11-23(44)38-19(31(51)52)8-12-24(45)40-21(33(55)56)10-14-26(47)48/h1-2,4-5,15,19-22H,3,6-14H2,(H,38,44)(H,39,46)(H,40,45)(H,41,49)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H2,36,43,50)/p-3/fC35H37N8O15/h38-43H,36H2/q-3
InChI_3D	1S/C35H42N8O15/c36-35-42-28-27(30(50)43-35)18(15-37-28)6-3-16-1-4-17(5-2-16)29(49)41-22(34(57)58)9-13-25(46)39-20(32(53)54)7-11-23(44)38-19(31(51)52)8-12-24(45)40-21(33(55)56)10-14-26(47)48/h1-2,4-5,15,19-22,42H,3,6-14,36H2,(H,38,44)(H,39,46)(H,40,45)(H,41,49)(H,43,50)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t19-,20-,21-,22-/m0/s1
AuxInfo	1/1/N:3,4,22,1,2,23,29,30,28,31,25,26,24,27,7,6,5,9,34,33,35,32,15,16,14,17,8,10,13,11,20,19,21,18,12,43,36,41,40,42,39,38,37,52,53,51,44,54,50,49,47,57,46,56,48,58,45,55/E:(1,2)(4,5)(47,48)(51,52)(53,54)(55,56)(57,58)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNN+O-O-O-O-O-OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7d8;s8;s8;;s5;;;;;;;;;s6;s9s22;s14;s15;s16;s17;s24;s25;s26;s27;s18s28;s19s29;s20s30;s21s31;d7s10;s11s12;d10s12;s13s32;s14s33;s15s34;s16s35;d12;s17;s18;s19;s20;s21;d11;d13;d14;d15;d16;d17;d18;d19;d20;d21;s1;s2;s3;s4;s7;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s37;s38;s39;s40;s41;s42;s43;s43;/rC:2.2197,4.0239,0;.5697,4.5601,0;1.9091,3.0679,0;.259,3.6041,0;1.5485,4.7651,0;.9271,2.8531,0;.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.8575,5.7162,0;2.4246,10.2635,0;2.9917,14.8109,0;3.5588,19.3582,0;4.5131,22.7283,0;.5464,7.7194,0;1.1135,12.2668,0;1.6806,16.8141,0;5.7971,20.2081,0;.6181,1.9021,0;.309,.951,0;2.1156,9.3125,0;2.6827,13.8598,0;3.2498,18.4072,0;4.204,21.7772,0;1.8065,8.3614,0;2.3736,12.9088,0;2.9407,17.4561,0;3.895,20.8262,0;1.4975,7.4104,0;2.0646,11.9577,0;2.6317,16.5051,0;4.846,20.5171,0;0,-1.6294,0;-2.6938,-.311,0;-1.8258,-1.8147,0;1.1884,6.4593,0;1.7555,11.0067,0;2.3226,15.554,0;4.537,19.5661,0;-3.5591,-1.818,0;3.844,23.4715,0;.3385,8.6976,0;.3703,11.5977,0;1.4727,17.7923,0;6.5402,20.8772,0;-1.8258,1.1969,0;2.8357,5.924,0;3.4028,10.4714,0;3.9699,15.0187,0;2.8897,20.1014,0;5.4912,22.9362,0;-.1968,7.0503,0;.9056,13.2449,0;.9374,16.145,0;6.0049,19.2299,0;2.7087,4.1285,0;.2357,4.9321,0;2.2447,2.6973,0;-.2304,3.5016,0;1.092,-.8146,0;1.0936,1.7476,0;.1426,2.0566,0;-.1665,1.1056,0;.7846,.7965,0;1.64,9.467,0;2.5911,9.1579,0;3.1582,13.7053,0;2.2071,14.0143,0;2.7742,18.5617,0;3.7253,18.2526,0;4.6795,21.6227,0;3.7285,21.9318,0;1.331,8.516,0;2.282,8.2069,0;2.8491,12.7543,0;1.8981,13.0633,0;2.4652,17.6107,0;3.4162,17.3016,0;3.7404,20.3507,0;3.4194,20.9807,0;1.973,7.2559,0;2.5401,11.8032,0;3.1072,16.3506,0;5.0005,20.9927,0;-3.1275,-.0623,0;-1.8261,-2.3147,0;.6993,6.3554,0;1.2664,10.9027,0;1.8335,15.4501,0;4.8715,19.1945,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;
Duplicates	DB02223_s0_p0_t1;DB02223_s0_p7_t0;DB02223_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02223_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02223_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02223_s0_p0_t1.sdf