CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01897 (2132)

Formula C₂₄H₁₆N₇O₂S

MW 466.5

InChIKey BEIGFKLRGRRJJA-XOYPWHHPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 3.649

PSA 142.49

MR 132.388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 357.94131

PM7_Total_Energy_ev -5221.68231

PM7_Electronic_Energy_ev -44172.55678

PM7_Dipole_Debye 3.4786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.702

PM7_LUMO_Energy_ev -6.058

PM7_COSMO_Area_square_ang 448.96

PM7_COSMO_Volue_cubic_ang 511.8

PM7_Electron_Affinity_ev 6.058

PM7_Ionization_Energy_ev 11.702

PM7_Energy_Gap_ev 5.644

PM7_Global_Hardness_ev 2.822

PM7_Global_Softness_ev 0.3543586109142452

PM7_Chemical_Potential_ev -8.88

PM7_Electronigativity_ev 8.88

PM7_Back_Donation_Energy_ev -0.7055

PM7_Electrophilicity_ev 13.97136782423813

OPENEYE_Name 6-[3-(1,3-benzothiazol-2-yl)-5-[(~{E})-styryl]tetrazol-2-ium-2-yl]-2,3-dihydrophthalazine-1,4-dione

SMILES c1ccc(cc1)C=Cc2nn([n+](n2)c3ccc4c(c3)c(=O)[nH][nH]c4=O)c5nc6ccccc6s5

Canonical_SMILES O=c1[nH][nH]c(=O)c2c1ccc(c2)n1nc(nn1c1nc2c(s1)cccc2)/C=C/c1ccccc1

InChI 1/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/fC24H16N7O2S/h26-27H/q+1

InChI_3D 1S/C24H16N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,26,32)(H,27,33)/b13-10+

AuxInfo 1/5/N:1,2,3,4,5,7,8,9,11,23,10,6,24,12,15,17,13,14,16,18,19,21,22,20,25,30,31,27,26,29,28,32,33,34/E:(2,3)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;d6;s5;;s6;s12d13;d7s8;d9;s10d12;d11s16;;;s13;s14;s15;s19w23;s16d20;d19;s19;s20s26;s17d27s28;s21;s22s30;d21;d22;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s30;s31;/rC:-7.6726,-2.629,0;-7.0899,-1.8163,0;-7.2656,-3.5424,0;1.9066,-5.3679,0;1.2347,-6.1164,0;.8679,.5078,0;-6.0898,-1.9181,0;-6.2655,-3.6442,0;1.5931,-4.4176,0;;.2494,-5.9147,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;-5.6726,-2.8326,0;.6154,-4.2074,0;0,-1.0057,0;-.0572,-4.9569,0;-3.0977,-2.2241,0;-.8743,-3.547,0;2.6012,.5067,0;2.6038,-1.5046,0;-4.6777,-2.9338,0;-4.0926,-2.1229,0;.1105,-3.336,0;-2.5976,-3.0901,0;-2.4331,-1.4764,0;-1.6185,-2.8791,0;-1.5143,-1.8829,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.9778,-4.5486,0;-8.1701,-2.5783,0;-7.2954,-1.3605,0;-7.5587,-3.9474,0;2.3959,-5.4704,0;1.3914,-6.5912,0;.8679,1.0078,0;-5.7985,-1.5118,0;-6.062,-4.1009,0;1.9272,-4.0457,0;-.4337,.2487,0;-.0845,-6.2868,0;.8677,-2.0035,0;-4.4729,-3.3899,0;-4.2975,-1.6668,0;3.9064,.2523,0;3.9078,-1.2536,0;

Duplicates DB01897

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01897.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01897.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01897.sdf

Formula	C₂₄H₁₆N₇O₂S
MW	466.5
InChIKey	BEIGFKLRGRRJJA-XOYPWHHPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	3.649
PSA	142.49
MR	132.388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	357.94131
PM7_Total_Energy_ev	-5221.68231
PM7_Electronic_Energy_ev	-44172.55678
PM7_Dipole_Debye	3.4786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.702
PM7_LUMO_Energy_ev	-6.058
PM7_COSMO_Area_square_ang	448.96
PM7_COSMO_Volue_cubic_ang	511.8
PM7_Electron_Affinity_ev	6.058
PM7_Ionization_Energy_ev	11.702
PM7_Energy_Gap_ev	5.644
PM7_Global_Hardness_ev	2.822
PM7_Global_Softness_ev	0.3543586109142452
PM7_Chemical_Potential_ev	-8.88
PM7_Electronigativity_ev	8.88
PM7_Back_Donation_Energy_ev	-0.7055
PM7_Electrophilicity_ev	13.97136782423813
OPENEYE_Name	6-[3-(1,3-benzothiazol-2-yl)-5-[(~{E})-styryl]tetrazol-2-ium-2-yl]-2,3-dihydrophthalazine-1,4-dione
SMILES	c1ccc(cc1)C=Cc2nn([n+](n2)c3ccc4c(c3)c(=O)[nH][nH]c4=O)c5nc6ccccc6s5
Canonical_SMILES	O=c1[nH][nH]c(=O)c2c1ccc(c2)n1nc(nn1c1nc2c(s1)cccc2)/C=C/c1ccccc1
InChI	1/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/fC24H16N7O2S/h26-27H/q+1
InChI_3D	1S/C24H16N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,26,32)(H,27,33)/b13-10+
AuxInfo	1/5/N:1,2,3,4,5,7,8,9,11,23,10,6,24,12,15,17,13,14,16,18,19,21,22,20,25,30,31,27,26,29,28,32,33,34/E:(2,3)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;d6;s5;;s6;s12d13;d7s8;d9;s10d12;d11s16;;;s13;s14;s15;s19w23;s16d20;d19;s19;s20s26;s17d27s28;s21;s22s30;d21;d22;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s30;s31;/rC:-7.6726,-2.629,0;-7.0899,-1.8163,0;-7.2656,-3.5424,0;1.9066,-5.3679,0;1.2347,-6.1164,0;.8679,.5078,0;-6.0898,-1.9181,0;-6.2655,-3.6442,0;1.5931,-4.4176,0;;.2494,-5.9147,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;-5.6726,-2.8326,0;.6154,-4.2074,0;0,-1.0057,0;-.0572,-4.9569,0;-3.0977,-2.2241,0;-.8743,-3.547,0;2.6012,.5067,0;2.6038,-1.5046,0;-4.6777,-2.9338,0;-4.0926,-2.1229,0;.1105,-3.336,0;-2.5976,-3.0901,0;-2.4331,-1.4764,0;-1.6185,-2.8791,0;-1.5143,-1.8829,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.9778,-4.5486,0;-8.1701,-2.5783,0;-7.2954,-1.3605,0;-7.5587,-3.9474,0;2.3959,-5.4704,0;1.3914,-6.5912,0;.8679,1.0078,0;-5.7985,-1.5118,0;-6.062,-4.1009,0;1.9272,-4.0457,0;-.4337,.2487,0;-.0845,-6.2868,0;.8677,-2.0035,0;-4.4729,-3.3899,0;-4.2975,-1.6668,0;3.9064,.2523,0;3.9078,-1.2536,0;
Duplicates	DB01897
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01897.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01897.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01897.sdf