CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09050_p0_t0 (8694)

Formula C₂₃H₃₀N₁₂O₈S₂

MW 666.69

InChIKey JHFNIHVVXRKLEF-SDDOLOLUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 20

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.16

logP 0.8819

PSA 353.97

MR 164.878

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.06352

PM7_Total_Energy_ev -8173.74425

PM7_Electronic_Energy_ev -87396.88056

PM7_Dipole_Debye 10.59046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 555.44

PM7_COSMO_Volue_cubic_ang 724.76

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 6.756

PM7_Global_Hardness_ev 3.378

PM7_Global_Softness_ev 0.2960331557134399

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -0.8445

PM7_Electrophilicity_ev 3.276646684428656

OPENEYE_Name (6~{R},7~{R})-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methyl-pyrazol-2-ium-2-yl]methyl]-7-[[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1c(c(n([n+]1CC2=C(N3C(=O)C(C3SC2)NC(=O)C(=NOC(C(=O)O)(C)C)c4nc(sn4)N)C(=O)[O-])C)N)NC(=O)NCCN

Canonical_SMILES NCCNC(=O)Nc1cn(n(c1N)C)CC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=NOC(C(=O)O)(C)C)/c1nsc(n1)N

InChI 1/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/f/h25,27-29,40H,26H2

InChI_3D 1S/C23H31N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18H,4-6,8,24-25H2,1-3H3,(H,29,36)(H,38,39)(H,40,41)(H2,26,30,32)(H2,27,28,42)/b31-11-/t12-,18-/m1/s1

AuxInfo 1/6/N:17,18,19,21,22,20,1,14,7,2,9,15,6,3,4,11,8,16,10,12,5,13,23,32,30,31,35,33,34,24,26,25,27,28,29,39,37,36,38,40,42,41,43,45,44/E:(1,2)(38,39)(40,41)/F:17,18,19,21,22,20,1,14,7,2,9,15,6,3,4,11,8,16,10,12,5,13,23,32,30,31,35,33,34,24,26,25,27,28,29,39,37,36,38,42,40,41,43,45,44/E:(1,2)(38,39)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNNO-OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;;;d6;;s4;s6;s9;;;s7;s8;s15;;;;s7;;s21;s12s17s18;s4d5;d4;w9;s3s19;d1s20s27;s6s8s16;s3;s5;s21;s2s13;s11s15;s13s22;s10;d8;d10;d11;d12;d13;s12;s23s26;s5s25;s14s16;s1;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s30;s30;s31;s31;s32;s32;s33;s34;s35;s42;/rC:1.8347,-1.9988,0;2.8137,-2.2099,0;3.3139,-1.344,0;-5.7429,1.0058,0;-6.9456,-.0761,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-7.7429,4.4699,0;2.6299,-3.9321,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.3769,4.1039,0;-8.1089,3.1039,0;2.8616,.3809,0;.8653,-.5013,0;1.857,-6.4625,0;2.4461,-5.6544,0;-7.2429,3.6039,0;-6.739,.9023,0;-5.3344,.0913,0;-5.7429,2.7379,0;2.6493,-.5964,0;1.7305,-1.0026,0;-1.7375,.0003,0;4.3088,-1.2428,0;-7.8598,-.4813,0;1.2679,-7.2705,0;3.219,-3.1241,0;-3.7429,1.0058,0;3.0351,-4.8463,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.2429,5.3359,0;1.6355,-3.826,0;-8.7429,4.4699,0;-6.7429,2.7379,0;-6.0815,-.5803,0;-.8713,1.5112,0;1.4626,-2.3327,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.6269,4.5369,0;-6.1269,3.6709,0;-5.9439,4.3539,0;-8.3589,3.5369,0;-7.8589,2.6709,0;-8.5419,2.8539,0;3.3502,.2747,0;2.373,.487,0;2.9677,.8695,0;.6146,-.9339,0;1.1159,-.0687,0;2.261,-6.757,0;1.4529,-6.1679,0;2.042,-5.3599,0;2.8501,-5.9489,0;4.6013,-1.6483,0;4.5137,-.7867,0;-7.9128,-.9785,0;-8.2638,-.1868,0;1.4705,-7.7276,0;.7707,-7.2175,0;3.7162,-3.1771,0;-3.9929,.5728,0;3.5323,-4.8994,0;-8.9929,4.9029,0;

Duplicates DB09050_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09050_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09050_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09050_p0_t0.sdf

Formula	C₂₃H₃₀N₁₂O₈S₂
MW	666.69
InChIKey	JHFNIHVVXRKLEF-SDDOLOLUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	20
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.16
logP	0.8819
PSA	353.97
MR	164.878
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.06352
PM7_Total_Energy_ev	-8173.74425
PM7_Electronic_Energy_ev	-87396.88056
PM7_Dipole_Debye	10.59046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	555.44
PM7_COSMO_Volue_cubic_ang	724.76
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	6.756
PM7_Global_Hardness_ev	3.378
PM7_Global_Softness_ev	0.2960331557134399
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-0.8445
PM7_Electrophilicity_ev	3.276646684428656
OPENEYE_Name	(6~{R},7~{R})-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methyl-pyrazol-2-ium-2-yl]methyl]-7-[[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1c(c(n([n+]1CC2=C(N3C(=O)C(C3SC2)NC(=O)C(=NOC(C(=O)O)(C)C)c4nc(sn4)N)C(=O)[O-])C)N)NC(=O)NCCN
Canonical_SMILES	NCCNC(=O)Nc1cn(n(c1N)C)CC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=NOC(C(=O)O)(C)C)/c1nsc(n1)N
InChI	1/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/f/h25,27-29,40H,26H2
InChI_3D	1S/C23H31N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18H,4-6,8,24-25H2,1-3H3,(H,29,36)(H,38,39)(H,40,41)(H2,26,30,32)(H2,27,28,42)/b31-11-/t12-,18-/m1/s1
AuxInfo	1/6/N:17,18,19,21,22,20,1,14,7,2,9,15,6,3,4,11,8,16,10,12,5,13,23,32,30,31,35,33,34,24,26,25,27,28,29,39,37,36,38,40,42,41,43,45,44/E:(1,2)(38,39)(40,41)/F:17,18,19,21,22,20,1,14,7,2,9,15,6,3,4,11,8,16,10,12,5,13,23,32,30,31,35,33,34,24,26,25,27,28,29,39,37,36,38,42,40,41,43,45,44/E:(1,2)(38,39)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNNNNNO-OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;;;d6;;s4;s6;s9;;;s7;s8;s15;;;;s7;;s21;s12s17s18;s4d5;d4;w9;s3s19;d1s20s27;s6s8s16;s3;s5;s21;s2s13;s11s15;s13s22;s10;d8;d10;d11;d12;d13;s12;s23s26;s5s25;s14s16;s1;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s30;s30;s31;s31;s32;s32;s33;s34;s35;s42;/rC:1.8347,-1.9988,0;2.8137,-2.2099,0;3.3139,-1.344,0;-5.7429,1.0058,0;-6.9456,-.0761,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;-7.7429,4.4699,0;2.6299,-3.9321,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-6.3769,4.1039,0;-8.1089,3.1039,0;2.8616,.3809,0;.8653,-.5013,0;1.857,-6.4625,0;2.4461,-5.6544,0;-7.2429,3.6039,0;-6.739,.9023,0;-5.3344,.0913,0;-5.7429,2.7379,0;2.6493,-.5964,0;1.7305,-1.0026,0;-1.7375,.0003,0;4.3088,-1.2428,0;-7.8598,-.4813,0;1.2679,-7.2705,0;3.219,-3.1241,0;-3.7429,1.0058,0;3.0351,-4.8463,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-7.2429,5.3359,0;1.6355,-3.826,0;-8.7429,4.4699,0;-6.7429,2.7379,0;-6.0815,-.5803,0;-.8713,1.5112,0;1.4626,-2.3327,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-6.6269,4.5369,0;-6.1269,3.6709,0;-5.9439,4.3539,0;-8.3589,3.5369,0;-7.8589,2.6709,0;-8.5419,2.8539,0;3.3502,.2747,0;2.373,.487,0;2.9677,.8695,0;.6146,-.9339,0;1.1159,-.0687,0;2.261,-6.757,0;1.4529,-6.1679,0;2.042,-5.3599,0;2.8501,-5.9489,0;4.6013,-1.6483,0;4.5137,-.7867,0;-7.9128,-.9785,0;-8.2638,-.1868,0;1.4705,-7.7276,0;.7707,-7.2175,0;3.7162,-3.1771,0;-3.9929,.5728,0;3.5323,-4.8994,0;-8.9929,4.9029,0;
Duplicates	DB09050_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09050_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09050_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09050_p0_t0.sdf