CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15630_p0 (12548)

Formula C₂₁H₁₇N₉O₂S

MW 459.48

InChIKey RYBLECYFLJXEJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.95

logP 3.1978

PSA 126.17

MR 120.314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.72685

PM7_Total_Energy_ev -5246.83759

PM7_Electronic_Energy_ev -45792.19119

PM7_Dipole_Debye 2.76735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 427.62

PM7_COSMO_Volue_cubic_ang 503.36

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.176

PM7_Electronigativity_ev 5.176

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.2937024834029995

OPENEYE_Name 6-(1-methylpyrazol-4-yl)-1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonyl-pyrazolo[4,5-b]pyridine

SMILES c1c(cnc2c1n(nc2)S(=O)(=O)c3cnc4n3cc(cc4)c5cnn(c5)C)c6cnn(c6)C

Canonical_SMILES Cn1ncc(c1)c1ccc2n(c1)c(cn2)S(=O)(=O)n1ncc2c1cc(cn2)c1cnn(c1)C

InChI 1/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3

InChI_3D 1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3

AuxInfo 1/0/N:21,20,17,16,1,2,4,3,5,6,8,7,18,19,9,11,10,12,13,15,14,22,23,25,24,26,28,27,30,29,31,32,33/E:(31,32)/CRV:33.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOSHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;s3d7s9;s4d8;s5;s1d12;d6;;s15;d16;;s11s17d18;;;d2s12;s6d15;d3;d4;d5;s7s20s24;s8s21s25;s13s26;s14s15s18;;;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:.868,1.5137,0;;-.9762,2.4973,0;-.1772,6.0283,0;2.6938,-.3126,0;4.2697,3.5299,0;-1.7817,1.0945,0;-.352,4.4201,0;0,1.0058,0;-.8675,1.5033,0;.3213,5.1615,0;1.736,-.0013,0;1.736,1.0058,0;3.3119,3.2189,0;3.3119,4.8482,0;2.9016,5.7602,0;1.9068,5.8677,0;1.7191,4.1329,0;1.3155,5.054,0;-3.4491,1.7286,0;-2.1337,4.3317,0;.868,-.4979,0;4.2697,4.537,0;-1.9543,2.7071,0;-1.1573,5.8279,0;3.2858,.5022,0;-2.4549,1.8361,0;-1.2662,4.8292,0;2.6938,1.3168,0;2.7199,4.0335,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;.868,2.0137,0;-.4327,-.2506,0;-.605,2.8323,0;.0283,6.4841,0;2.8483,-.7881,0;4.6741,3.2359,0;-1.8843,.6051,0;-.2496,3.9307,0;3.1953,6.1649,0;1.7041,6.3247,0;1.4252,3.7284,0;-3.3953,1.2315,0;-3.5029,2.2257,0;-3.9462,1.6748,0;-2.3825,4.7655,0;-1.885,3.898,0;-2.5674,4.083,0;

Duplicates DB15630_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p0.sdf

Formula	C₂₁H₁₇N₉O₂S
MW	459.48
InChIKey	RYBLECYFLJXEJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.95
logP	3.1978
PSA	126.17
MR	120.314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.72685
PM7_Total_Energy_ev	-5246.83759
PM7_Electronic_Energy_ev	-45792.19119
PM7_Dipole_Debye	2.76735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	427.62
PM7_COSMO_Volue_cubic_ang	503.36
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.176
PM7_Electronigativity_ev	5.176
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.2937024834029995
OPENEYE_Name	6-(1-methylpyrazol-4-yl)-1-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonyl-pyrazolo[4,5-b]pyridine
SMILES	c1c(cnc2c1n(nc2)S(=O)(=O)c3cnc4n3cc(cc4)c5cnn(c5)C)c6cnn(c6)C
Canonical_SMILES	Cn1ncc(c1)c1ccc2n(c1)c(cn2)S(=O)(=O)n1ncc2c1cc(cn2)c1cnn(c1)C
InChI	1/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3
InChI_3D	1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3
AuxInfo	1/0/N:21,20,17,16,1,2,4,3,5,6,8,7,18,19,9,11,10,12,13,15,14,22,23,25,24,26,28,27,30,29,31,32,33/E:(31,32)/CRV:33.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOSHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1s2;s3d7s9;s4d8;s5;s1d12;d6;;s15;d16;;s11s17d18;;;d2s12;s6d15;d3;d4;d5;s7s20s24;s8s21s25;s13s26;s14s15s18;;;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:.868,1.5137,0;;-.9762,2.4973,0;-.1772,6.0283,0;2.6938,-.3126,0;4.2697,3.5299,0;-1.7817,1.0945,0;-.352,4.4201,0;0,1.0058,0;-.8675,1.5033,0;.3213,5.1615,0;1.736,-.0013,0;1.736,1.0058,0;3.3119,3.2189,0;3.3119,4.8482,0;2.9016,5.7602,0;1.9068,5.8677,0;1.7191,4.1329,0;1.3155,5.054,0;-3.4491,1.7286,0;-2.1337,4.3317,0;.868,-.4979,0;4.2697,4.537,0;-1.9543,2.7071,0;-1.1573,5.8279,0;3.2858,.5022,0;-2.4549,1.8361,0;-1.2662,4.8292,0;2.6938,1.3168,0;2.7199,4.0335,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;.868,2.0137,0;-.4327,-.2506,0;-.605,2.8323,0;.0283,6.4841,0;2.8483,-.7881,0;4.6741,3.2359,0;-1.8843,.6051,0;-.2496,3.9307,0;3.1953,6.1649,0;1.7041,6.3247,0;1.4252,3.7284,0;-3.3953,1.2315,0;-3.5029,2.2257,0;-3.9462,1.6748,0;-2.3825,4.7655,0;-1.885,3.898,0;-2.5674,4.083,0;
Duplicates	DB15630_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15630_p0.sdf