CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188645_s0 (2530634)

Formula C₂₃H₂₅N₇O₃S

MW 479.56

InChIKey ZBYGNFAHZNIARF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP 1.27058

PSA 150.77

MR 135.758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.98073

PM7_Total_Energy_ev -5527.09148

PM7_Electronic_Energy_ev -51282.9363

PM7_Dipole_Debye 12.56137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.427

PM7_LUMO_Energy_ev -1.505

PM7_COSMO_Area_square_ang 443.37

PM7_COSMO_Volue_cubic_ang 553

PM7_Electron_Affinity_ev 1.505

PM7_Ionization_Energy_ev 9.427

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -5.466

PM7_Electronigativity_ev 5.466

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 3.771415804089876

OPENEYE_Name (3~{R})-1-cyano-~{N}-[5-[(2~{R},3~{S})-1-methyl-5-oxo-2-(3-pyridyl)pyrrolidine-3-carbonyl]-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide

SMILES C(#N)N1CCC(C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)C4CC(=O)N(C4c5cccnc5)C

Canonical_SMILES N#CN1CC[C@H](C1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)[C@H]1CC(=O)N([C@H]1c1cccnc1)C

InChI 1/C23H25N7O3S/c1-28-19(31)9-16(20(28)14-3-2-6-25-10-14)22(33)30-8-5-17-18(12-30)34-23(26-17)27-21(32)15-4-7-29(11-15)13-24/h2-3,6,10,15-16,20H,4-5,7-9,11-12H2,1H3,(H,26,27,32)/f/h27H

InChI_3D 1S/C23H25N7O3S/c1-28-19(31)9-16(20(28)14-3-2-6-25-10-14)22(33)30-8-5-17-18(12-30)34-23(26-17)27-21(32)15-4-7-29(11-15)13-24/h2-3,6,10,15-16,20H,4-5,7-9,11-12H2,1H3,(H,26,27,32)/t15-,16+,20+/m1/s1

AuxInfo 1/1/N:23,2,3,16,13,4,18,17,15,5,19,14,1,6,22,21,7,8,10,20,12,11,9,24,25,26,30,28,27,29,31,33,32,34/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;;d7;;;;;s7;s8;s10;;s13;s16;;s6;s11s15s20;s12s16s19;;t1;d4s5;s7d9;s1s18s19;s10s20s23;s11s14s17;s9s12;d10;d11;d12;s8s9;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s30;/rC:7.5593,3.7496,0;-5.2288,2.9591,0;-4.2771,3.2663,0;-5.4369,1.9757,0;-3.7394,1.6166,0;-3.5314,2.6,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-1.5337,4.7297,0;-.8675,1.5032,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;-.6658,4.2331,0;7.515,1.1588,0;;8.0141,2.0253,0;6.4302,2.3645,0;-1.8683,3.1448,0;-.8727,3.2532,0;6.5357,1.3685,0;-3.2567,4.2699,0;7.7703,4.7271,0;-4.6932,1.2994,0;2.6938,-.3125,0;7.3484,2.772,0;-2.2785,4.0618,0;0,1.0058,0;4.2858,.5024,0;-1.6392,5.7241,0;-1.732,1.0007,0;4.2857,2.2344,0;2.6938,1.3169,0;-5.6002,3.2939,0;-4.1736,3.7555,0;-5.9127,1.8221,0;-3.3666,1.2835,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1899,4.0797,0;-.4638,4.6905,0;7.3602,.6834,0;7.9719,.9555,0;-.1701,-.4702,0;-.4925,.0863,0;8.4183,1.731,0;8.3497,2.3959,0;6.2759,2.8401,0;5.9411,2.2605,0;-1.7629,2.656,0;-.3753,3.202,0;6.4831,.8713,0;-3.1526,4.759,0;-3.3607,3.7809,0;-3.7457,4.374,0;4.5358,.0694,0;

Duplicates CHEMBL5188645_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188645_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188645_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188645_s0.sdf

Formula	C₂₃H₂₅N₇O₃S
MW	479.56
InChIKey	ZBYGNFAHZNIARF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	1.27058
PSA	150.77
MR	135.758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.98073
PM7_Total_Energy_ev	-5527.09148
PM7_Electronic_Energy_ev	-51282.9363
PM7_Dipole_Debye	12.56137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.427
PM7_LUMO_Energy_ev	-1.505
PM7_COSMO_Area_square_ang	443.37
PM7_COSMO_Volue_cubic_ang	553
PM7_Electron_Affinity_ev	1.505
PM7_Ionization_Energy_ev	9.427
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-5.466
PM7_Electronigativity_ev	5.466
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	3.771415804089876
OPENEYE_Name	(3~{R})-1-cyano-~{N}-[5-[(2~{R},3~{S})-1-methyl-5-oxo-2-(3-pyridyl)pyrrolidine-3-carbonyl]-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide
SMILES	C(#N)N1CCC(C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)C4CC(=O)N(C4c5cccnc5)C
Canonical_SMILES	N#CN1CC[C@H](C1)C(=O)Nc1nc2c(s1)CN(CC2)C(=O)[C@H]1CC(=O)N([C@H]1c1cccnc1)C
InChI	1/C23H25N7O3S/c1-28-19(31)9-16(20(28)14-3-2-6-25-10-14)22(33)30-8-5-17-18(12-30)34-23(26-17)27-21(32)15-4-7-29(11-15)13-24/h2-3,6,10,15-16,20H,4-5,7-9,11-12H2,1H3,(H,26,27,32)/f/h27H
InChI_3D	1S/C23H25N7O3S/c1-28-19(31)9-16(20(28)14-3-2-6-25-10-14)22(33)30-8-5-17-18(12-30)34-23(26-17)27-21(32)15-4-7-29(11-15)13-24/h2-3,6,10,15-16,20H,4-5,7-9,11-12H2,1H3,(H,26,27,32)/t15-,16+,20+/m1/s1
AuxInfo	1/1/N:23,2,3,16,13,4,18,17,15,5,19,14,1,6,22,21,7,8,10,20,12,11,9,24,25,26,30,28,27,29,31,33,32,34/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;;d7;;;;;s7;s8;s10;;s13;s16;;s6;s11s15s20;s12s16s19;;t1;d4s5;s7d9;s1s18s19;s10s20s23;s11s14s17;s9s12;d10;d11;d12;s8s9;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s30;/rC:7.5593,3.7496,0;-5.2288,2.9591,0;-4.2771,3.2663,0;-5.4369,1.9757,0;-3.7394,1.6166,0;-3.5314,2.6,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-1.5337,4.7297,0;-.8675,1.5032,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;-.6658,4.2331,0;7.515,1.1588,0;;8.0141,2.0253,0;6.4302,2.3645,0;-1.8683,3.1448,0;-.8727,3.2532,0;6.5357,1.3685,0;-3.2567,4.2699,0;7.7703,4.7271,0;-4.6932,1.2994,0;2.6938,-.3125,0;7.3484,2.772,0;-2.2785,4.0618,0;0,1.0058,0;4.2858,.5024,0;-1.6392,5.7241,0;-1.732,1.0007,0;4.2857,2.2344,0;2.6938,1.3169,0;-5.6002,3.2939,0;-4.1736,3.7555,0;-5.9127,1.8221,0;-3.3666,1.2835,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1899,4.0797,0;-.4638,4.6905,0;7.3602,.6834,0;7.9719,.9555,0;-.1701,-.4702,0;-.4925,.0863,0;8.4183,1.731,0;8.3497,2.3959,0;6.2759,2.8401,0;5.9411,2.2605,0;-1.7629,2.656,0;-.3753,3.202,0;6.4831,.8713,0;-3.1526,4.759,0;-3.3607,3.7809,0;-3.7457,4.374,0;4.5358,.0694,0;
Duplicates	CHEMBL5188645_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188645_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188645_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188645_s0.sdf