CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191867_p0_t0 (2534208)

Formula C₂₁H₂₄N₄O₂S

MW 396.51

InChIKey AKZGOYOFJBMNJT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.2351

PSA 95.12

MR 113.724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.0279

PM7_Total_Energy_ev -4412.97594

PM7_Electronic_Energy_ev -37485.26144

PM7_Dipole_Debye 3.85421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 414.65

PM7_COSMO_Volue_cubic_ang 479.67

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 7.019

PM7_Global_Hardness_ev 3.5095

PM7_Global_Softness_ev 0.28494087476848556

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -0.877375

PM7_Electrophilicity_ev 3.4172255663199884

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

SMILES c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCCN(CC)CC

Canonical_SMILES CCN(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/h28H

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)

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:52nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.8747,-6.1682,0;.5806,-3.5726,0;2.4652,2.122,0;2.6758,-5.1882,0;1.5288,-3.8904,0;3.2262,-3.5459,0;3.9755,-2.8836,0;1.6533,3.7104,0;1.9602,4.6637,0;2.4666,1.122,0;2.4769,-4.2082,0;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;3.3647,-6.0688,0;2.3847,-6.2676,0;2.9742,-6.6582,0;.4217,-4.0467,0;.7395,-3.0985,0;.1065,-3.4137,0;2.9652,2.1227,0;1.9652,2.1213,0;2.1858,-5.2876,0;3.1658,-5.0887,0;1.6876,-3.4163,0;1.3699,-4.3645,0;3.5573,-3.9205,0;2.8951,-3.1713,0;4.3501,-2.5525,0;4.3066,-3.2583,0;3.3405,5.9309,0;

Duplicates CHEMBL5191867_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p0_t0.sdf

Formula	C₂₁H₂₄N₄O₂S
MW	396.51
InChIKey	AKZGOYOFJBMNJT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.2351
PSA	95.12
MR	113.724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.0279
PM7_Total_Energy_ev	-4412.97594
PM7_Electronic_Energy_ev	-37485.26144
PM7_Dipole_Debye	3.85421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	414.65
PM7_COSMO_Volue_cubic_ang	479.67
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	7.019
PM7_Global_Hardness_ev	3.5095
PM7_Global_Softness_ev	0.28494087476848556
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-0.877375
PM7_Electrophilicity_ev	3.4172255663199884
OPENEYE_Name	5-[[4-[2-(diethylamino)ethoxy]carbazol-9-yl]methyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCCN(CC)CC
Canonical_SMILES	CCN(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/h28H
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)
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:52nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.8747,-6.1682,0;.5806,-3.5726,0;2.4652,2.122,0;2.6758,-5.1882,0;1.5288,-3.8904,0;3.2262,-3.5459,0;3.9755,-2.8836,0;1.6533,3.7104,0;1.9602,4.6637,0;2.4666,1.122,0;2.4769,-4.2082,0;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;3.3647,-6.0688,0;2.3847,-6.2676,0;2.9742,-6.6582,0;.4217,-4.0467,0;.7395,-3.0985,0;.1065,-3.4137,0;2.9652,2.1227,0;1.9652,2.1213,0;2.1858,-5.2876,0;3.1658,-5.0887,0;1.6876,-3.4163,0;1.3699,-4.3645,0;3.5573,-3.9205,0;2.8951,-3.1713,0;4.3501,-2.5525,0;4.3066,-3.2583,0;3.3405,5.9309,0;
Duplicates	CHEMBL5191867_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191867_p0_t0.sdf