CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196911_t0 (2539764)

Formula C₂₁H₂₃N₃O₂S

MW 381.49

InChIKey QYTYORMNXNLUGU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 7

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 6.28

logP 5.4736

PSA 91.88

MR 110.828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.25269

PM7_Total_Energy_ev -4213.89452

PM7_Electronic_Energy_ev -34478.05126

PM7_Dipole_Debye 2.83326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 411.13

PM7_COSMO_Volue_cubic_ang 461.35

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 3.4153279600570614

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

SMILES c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCCCCCC

Canonical_SMILES CCCCCCOc1cccc2c1c1ccccc1n2Cc1nnc(o1)S

InChI 1/C21H23N3O2S/c1-2-3-4-7-13-25-18-12-8-11-17-20(18)15-9-5-6-10-16(15)24(17)14-19-22-23-21(27)26-19/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,23,27)/f/h27H

InChI_3D 1S/C21H23N3O2S/c1-2-3-4-7-13-25-18-12-8-11-17-20(18)15-9-5-6-10-16(15)24(17)14-19-22-23-21(27)26-19/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,23,27)

AuxInfo 1/1/N:15,17,18,19,1,2,20,3,4,5,6,7,21,16,8,10,11,12,13,9,14,22,23,24,26,25,27/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s13;s15;s17;s18;s19;s20;d13;d14s22;s10s11s16;s13s14;s12s21;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;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;7.2868,-6.63,0;2.4652,2.122,0;6.6245,-5.8808,0;5.9623,-5.1315,0;5.3,-4.3822,0;4.6377,-3.6329,0;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;7.6614,-6.2989,0;6.9121,-6.9612,0;7.6179,-7.0047,0;2.9652,2.1227,0;1.9652,2.1213,0;6.2499,-6.2119,0;6.9992,-5.5496,0;5.5876,-5.4626,0;6.3369,-4.8004,0;4.9254,-4.7133,0;5.6746,-4.0511,0;4.2631,-3.9641,0;5.0124,-3.3018,0;3.6009,-3.2148,0;4.3501,-2.5525,0;3.3405,5.9309,0;

Duplicates CHEMBL5196911_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196911_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196911_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196911_t0.sdf

Formula	C₂₁H₂₃N₃O₂S
MW	381.49
InChIKey	QYTYORMNXNLUGU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	7
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	6.28
logP	5.4736
PSA	91.88
MR	110.828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.25269
PM7_Total_Energy_ev	-4213.89452
PM7_Electronic_Energy_ev	-34478.05126
PM7_Dipole_Debye	2.83326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	411.13
PM7_COSMO_Volue_cubic_ang	461.35
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	3.4153279600570614
OPENEYE_Name	5-[(4-hexoxycarbazol-9-yl)methyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCCCCCC
Canonical_SMILES	CCCCCCOc1cccc2c1c1ccccc1n2Cc1nnc(o1)S
InChI	1/C21H23N3O2S/c1-2-3-4-7-13-25-18-12-8-11-17-20(18)15-9-5-6-10-16(15)24(17)14-19-22-23-21(27)26-19/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,23,27)/f/h27H
InChI_3D	1S/C21H23N3O2S/c1-2-3-4-7-13-25-18-12-8-11-17-20(18)15-9-5-6-10-16(15)24(17)14-19-22-23-21(27)26-19/h5-6,8-12H,2-4,7,13-14H2,1H3,(H,23,27)
AuxInfo	1/1/N:15,17,18,19,1,2,20,3,4,5,6,7,21,16,8,10,11,12,13,9,14,22,23,24,26,25,27/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s13;s15;s17;s18;s19;s20;d13;d14s22;s10s11s16;s13s14;s12s21;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;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;7.2868,-6.63,0;2.4652,2.122,0;6.6245,-5.8808,0;5.9623,-5.1315,0;5.3,-4.3822,0;4.6377,-3.6329,0;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;7.6614,-6.2989,0;6.9121,-6.9612,0;7.6179,-7.0047,0;2.9652,2.1227,0;1.9652,2.1213,0;6.2499,-6.2119,0;6.9992,-5.5496,0;5.5876,-5.4626,0;6.3369,-4.8004,0;4.9254,-4.7133,0;5.6746,-4.0511,0;4.2631,-3.9641,0;5.0124,-3.3018,0;3.6009,-3.2148,0;4.3501,-2.5525,0;3.3405,5.9309,0;
Duplicates	CHEMBL5196911_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196911_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196911_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196911_t0.sdf