CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189905_t0 (2532047)

Formula C₂₁H₂₁N₃O₂S

MW 379.48

InChIKey WJKZTBWIIRZOPH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

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 5.66

logP 5.0835

PSA 91.88

MR 108.714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.70602

PM7_Total_Energy_ev -4186.64021

PM7_Electronic_Energy_ev -34637.70999

PM7_Dipole_Debye 2.77392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -1.39

PM7_COSMO_Area_square_ang 389.7

PM7_COSMO_Volue_cubic_ang 448.04

PM7_Electron_Affinity_ev 1.39

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 3.4181205420827387

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

SMILES c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCC5CCCC5

Canonical_SMILES Sc1nnc(o1)Cn1c2cccc(c2c2c1cccc2)OCC1CCCC1

InChI 1/C21H21N3O2S/c27-21-23-22-19(26-21)12-24-16-9-4-3-8-15(16)20-17(24)10-5-11-18(20)25-13-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,23,27)/f/h27H

InChI_3D 1S/C21H21N3O2S/c27-21-23-22-19(26-21)12-24-16-9-4-3-8-15(16)20-17(24)10-5-11-18(20)25-13-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,23,27)

AuxInfo 1/1/N:15,16,1,2,3,17,18,4,5,6,7,20,21,19,8,10,11,12,13,9,14,22,23,24,26,25,27/E:(1,2)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s15;s15;s16;s17s18;s13;s19;d13;d14s22;s10s11s20;s13s14;s12s21;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s27;/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;4.6201,-5.7286,0;5.6217,-5.7395,0;4.3188,-4.7736,0;5.9406,-4.787,0;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;4.6673,-6.2263,0;4.1301,-5.8279,0;6.1097,-5.8481,0;5.5643,-6.2362,0;3.8602,-4.9726,0;4.0733,-4.338,0;6.1934,-4.3556,0;6.3958,-4.9939,0;5.4717,-3.8257,0;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 CHEMBL5189905_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189905_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189905_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189905_t0.sdf

Formula	C₂₁H₂₁N₃O₂S
MW	379.48
InChIKey	WJKZTBWIIRZOPH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
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	5.66
logP	5.0835
PSA	91.88
MR	108.714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.70602
PM7_Total_Energy_ev	-4186.64021
PM7_Electronic_Energy_ev	-34637.70999
PM7_Dipole_Debye	2.77392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-1.39
PM7_COSMO_Area_square_ang	389.7
PM7_COSMO_Volue_cubic_ang	448.04
PM7_Electron_Affinity_ev	1.39
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	3.4181205420827387
OPENEYE_Name	5-[[4-(cyclopentylmethoxy)carbazol-9-yl]methyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCC5CCCC5
Canonical_SMILES	Sc1nnc(o1)Cn1c2cccc(c2c2c1cccc2)OCC1CCCC1
InChI	1/C21H21N3O2S/c27-21-23-22-19(26-21)12-24-16-9-4-3-8-15(16)20-17(24)10-5-11-18(20)25-13-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,23,27)/f/h27H
InChI_3D	1S/C21H21N3O2S/c27-21-23-22-19(26-21)12-24-16-9-4-3-8-15(16)20-17(24)10-5-11-18(20)25-13-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,23,27)
AuxInfo	1/1/N:15,16,1,2,3,17,18,4,5,6,7,20,21,19,8,10,11,12,13,9,14,22,23,24,26,25,27/E:(1,2)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s15;s15;s16;s17s18;s13;s19;d13;d14s22;s10s11s20;s13s14;s12s21;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s27;/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;4.6201,-5.7286,0;5.6217,-5.7395,0;4.3188,-4.7736,0;5.9406,-4.787,0;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;4.6673,-6.2263,0;4.1301,-5.8279,0;6.1097,-5.8481,0;5.5643,-6.2362,0;3.8602,-4.9726,0;4.0733,-4.338,0;6.1934,-4.3556,0;6.3958,-4.9939,0;5.4717,-3.8257,0;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	CHEMBL5189905_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189905_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189905_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189905_t0.sdf