CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194575_t0 (2537194)

Formula C₂₂H₂₃N₃O₂S

MW 393.5

InChIKey AYUXICRYMOILKN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 5.4736

PSA 91.88

MR 113.521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.1391

PM7_Total_Energy_ev -4336.7397

PM7_Electronic_Energy_ev -36809.28177

PM7_Dipole_Debye 2.7257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 403.33

PM7_COSMO_Volue_cubic_ang 467

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 7.006

PM7_Global_Hardness_ev 3.503

PM7_Global_Softness_ev 0.28546959748786754

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -0.87575

PM7_Electrophilicity_ev 3.4089022266628604

OPENEYE_Name 5-[[4-(cyclohexylmethoxy)carbazol-9-yl]methyl]-1,3,4-oxadiazole-2-thiol

SMILES c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCC5CCCCC5

Canonical_SMILES Sc1nnc(o1)Cn1c2cccc(c2c2c1cccc2)OCC1CCCCC1

InChI 1/C22H23N3O2S/c28-22-24-23-20(27-22)13-25-17-10-5-4-9-16(17)21-18(25)11-6-12-19(21)26-14-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13-14H2,(H,24,28)/f/h28H

InChI_3D 1S/C22H23N3O2S/c28-22-24-23-20(27-22)13-25-17-10-5-4-9-16(17)21-18(25)11-6-12-19(21)26-14-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13-14H2,(H,24,28)

AuxInfo 1/1/N:15,16,17,1,2,3,18,19,4,5,6,7,21,22,20,8,10,11,12,13,9,14,23,24,25,27,26,28/E:(2,3)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s15;s15;s16;s17;s18s19;s13;s20;d13;d14s23;s10s11s21;s13s14;s12s22;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s28;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;2.4638,3.122,0;2.9601,4.6639,0;5.1821,-6.2047,0;4.3031,-5.7279,0;6.0376,-5.6868,0;4.2792,-4.723,0;6.0137,-4.6819,0;5.1344,-4.1949,0;2.4652,2.122,0;3.9755,-2.8836,0;1.6533,3.7104,0;1.9602,4.6637,0;2.4666,1.122,0;3.2752,3.7144,0;3.3132,-2.1344,0;3.5453,5.4748,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;5.5122,-6.5803,0;4.8703,-6.5956,0;4.1442,-6.202,0;3.8087,-5.6533,0;6.5279,-5.5888,0;6.2188,-6.1528,0;3.7892,-4.8225,0;4.0953,-4.2581,0;6.1754,-4.2087,0;6.5079,-4.7579,0;5.4474,-3.805,0;2.9652,2.1227,0;1.9652,2.1213,0;3.6009,-3.2148,0;4.3501,-2.5525,0;3.3405,5.9309,0;

Duplicates CHEMBL5194575_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194575_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194575_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194575_t0.sdf

Formula	C₂₂H₂₃N₃O₂S
MW	393.5
InChIKey	AYUXICRYMOILKN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	5.4736
PSA	91.88
MR	113.521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.1391
PM7_Total_Energy_ev	-4336.7397
PM7_Electronic_Energy_ev	-36809.28177
PM7_Dipole_Debye	2.7257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	403.33
PM7_COSMO_Volue_cubic_ang	467
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	7.006
PM7_Global_Hardness_ev	3.503
PM7_Global_Softness_ev	0.28546959748786754
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-0.87575
PM7_Electrophilicity_ev	3.4089022266628604
OPENEYE_Name	5-[[4-(cyclohexylmethoxy)carbazol-9-yl]methyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCC5CCCCC5
Canonical_SMILES	Sc1nnc(o1)Cn1c2cccc(c2c2c1cccc2)OCC1CCCCC1
InChI	1/C22H23N3O2S/c28-22-24-23-20(27-22)13-25-17-10-5-4-9-16(17)21-18(25)11-6-12-19(21)26-14-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13-14H2,(H,24,28)/f/h28H
InChI_3D	1S/C22H23N3O2S/c28-22-24-23-20(27-22)13-25-17-10-5-4-9-16(17)21-18(25)11-6-12-19(21)26-14-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13-14H2,(H,24,28)
AuxInfo	1/1/N:15,16,17,1,2,3,18,19,4,5,6,7,21,22,20,8,10,11,12,13,9,14,23,24,25,27,26,28/E:(2,3)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s15;s15;s16;s17;s18s19;s13;s20;d13;d14s23;s10s11s21;s13s14;s12s22;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s28;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;2.4638,3.122,0;2.9601,4.6639,0;5.1821,-6.2047,0;4.3031,-5.7279,0;6.0376,-5.6868,0;4.2792,-4.723,0;6.0137,-4.6819,0;5.1344,-4.1949,0;2.4652,2.122,0;3.9755,-2.8836,0;1.6533,3.7104,0;1.9602,4.6637,0;2.4666,1.122,0;3.2752,3.7144,0;3.3132,-2.1344,0;3.5453,5.4748,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;5.5122,-6.5803,0;4.8703,-6.5956,0;4.1442,-6.202,0;3.8087,-5.6533,0;6.5279,-5.5888,0;6.2188,-6.1528,0;3.7892,-4.8225,0;4.0953,-4.2581,0;6.1754,-4.2087,0;6.5079,-4.7579,0;5.4474,-3.805,0;2.9652,2.1227,0;1.9652,2.1213,0;3.6009,-3.2148,0;4.3501,-2.5525,0;3.3405,5.9309,0;
Duplicates	CHEMBL5194575_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194575_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194575_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194575_t0.sdf