CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191867_p7_t0 (2534209)

Formula C₂₁H₂₄N₄O₂S

MW 396.51

InChIKey AKZGOYOFJBMNJT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 2.818

PSA 96.32

MR 114.982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.40103

PM7_Total_Energy_ev -4411.98399

PM7_Electronic_Energy_ev -41503.8805

PM7_Dipole_Debye 15.51946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.08

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 339.83

PM7_COSMO_Volue_cubic_ang 480.64

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 7.08

PM7_Energy_Gap_ev 6.13

PM7_Global_Hardness_ev 3.065

PM7_Global_Softness_ev 0.3262642740619902

PM7_Chemical_Potential_ev -4.015

PM7_Electronigativity_ev 4.015

PM7_Back_Donation_Energy_ev -0.76625

PM7_Electrophilicity_ev 2.629726753670473

OPENEYE_Name 5-[[4-[2-(diethylammonio)ethoxy]carbazol-9-yl]methyl]-1,3,4-oxadiazole-2-thiolate

SMILES c1ccc2c(c1)c3c(n2Cc4nnc(o4)[S-])cccc3OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOc1cccc2c1c1ccccc1n2Cc1nnc(o1)S)CC

InChI 1/C21H24N4O2S/c1-3-24(4-2)12-13-26-18-11-7-10-17-20(18)15-8-5-6-9-16(15)25(17)14-19-22-23-21(28)27-19/h5-11H,3-4,12-14H2,1-2H3,(H,23,28)/f/h24H

InChI_3D 1S/C21H24N4O2S/c1-3-24(4-2)12-13-26-18-11-7-10-17-20(18)15-8-5-6-9-16(15)25(17)14-19-22-23-21(28)27-19/h5-11H,3-4,12-14H2,1-2H3,(H,23,28)/p+1

AuxInfo 1/1/N:15,16,18,19,1,2,3,4,5,6,7,20,21,17,8,10,11,12,13,9,14,22,23,25,24,27,26,28/E:(1,2)(3,4)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+OOS-HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;;s13;s15;s16;;s20;d13;d14s22;s10s11s17;s18s19s20;s13s14;s12s21;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;6.7986,-3.0577,0;6.6245,-5.8808,0;2.4652,2.122,0;6.0493,-3.7199,0;5.9623,-5.1315,0;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;5.3,-4.3822,0;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;6.4674,-2.6831,0;7.1297,-3.4323,0;7.1732,-2.7266,0;6.9992,-5.5496,0;6.2499,-6.2119,0;6.9556,-6.2554,0;2.9652,2.1227,0;1.9652,2.1213,0;6.3804,-4.0946,0;5.7182,-3.3453,0;5.5876,-5.4626,0;6.3369,-4.8004,0;5.0124,-3.3018,0;4.2631,-3.9641,0;3.6009,-3.2148,0;4.3501,-2.5525,0;4.9254,-4.7133,0;

Duplicates CHEMBL5191867_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p7_t0.sdf

Formula	C₂₁H₂₄N₄O₂S
MW	396.51
InChIKey	AKZGOYOFJBMNJT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	2.818
PSA	96.32
MR	114.982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.40103
PM7_Total_Energy_ev	-4411.98399
PM7_Electronic_Energy_ev	-41503.8805
PM7_Dipole_Debye	15.51946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.08
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	339.83
PM7_COSMO_Volue_cubic_ang	480.64
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	7.08
PM7_Energy_Gap_ev	6.13
PM7_Global_Hardness_ev	3.065
PM7_Global_Softness_ev	0.3262642740619902
PM7_Chemical_Potential_ev	-4.015
PM7_Electronigativity_ev	4.015
PM7_Back_Donation_Energy_ev	-0.76625
PM7_Electrophilicity_ev	2.629726753670473
OPENEYE_Name	5-[[4-[2-(diethylammonio)ethoxy]carbazol-9-yl]methyl]-1,3,4-oxadiazole-2-thiolate
SMILES	c1ccc2c(c1)c3c(n2Cc4nnc(o4)[S-])cccc3OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOc1cccc2c1c1ccccc1n2Cc1nnc(o1)S)CC
InChI	1/C21H24N4O2S/c1-3-24(4-2)12-13-26-18-11-7-10-17-20(18)15-8-5-6-9-16(15)25(17)14-19-22-23-21(28)27-19/h5-11H,3-4,12-14H2,1-2H3,(H,23,28)/f/h24H
InChI_3D	1S/C21H24N4O2S/c1-3-24(4-2)12-13-26-18-11-7-10-17-20(18)15-8-5-6-9-16(15)25(17)14-19-22-23-21(28)27-19/h5-11H,3-4,12-14H2,1-2H3,(H,23,28)/p+1
AuxInfo	1/1/N:15,16,18,19,1,2,3,4,5,6,7,20,21,17,8,10,11,12,13,9,14,22,23,25,24,27,26,28/E:(1,2)(3,4)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNN+OOS-HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;;s13;s15;s16;;s20;d13;d14s22;s10s11s17;s18s19s20;s13s14;s12s21;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;6.7986,-3.0577,0;6.6245,-5.8808,0;2.4652,2.122,0;6.0493,-3.7199,0;5.9623,-5.1315,0;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;5.3,-4.3822,0;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;6.4674,-2.6831,0;7.1297,-3.4323,0;7.1732,-2.7266,0;6.9992,-5.5496,0;6.2499,-6.2119,0;6.9556,-6.2554,0;2.9652,2.1227,0;1.9652,2.1213,0;6.3804,-4.0946,0;5.7182,-3.3453,0;5.5876,-5.4626,0;6.3369,-4.8004,0;5.0124,-3.3018,0;4.2631,-3.9641,0;3.6009,-3.2148,0;4.3501,-2.5525,0;4.9254,-4.7133,0;
Duplicates	CHEMBL5191867_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p7_t0.sdf