CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195899_t0 (2538642)

Formula C₁₉H₁₇N₃O₂S

MW 351.42

InChIKey HFDATJAAPNPQCQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 46

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 0

XLogP3 0

XLogP 4.67

logP 4.3033

PSA 91.88

MR 99.1

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.82089

PM7_Total_Energy_ev -3885.76917

PM7_Electronic_Energy_ev -30514.19728

PM7_Dipole_Debye 2.88691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 360.03

PM7_COSMO_Volue_cubic_ang 408.88

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.016

PM7_Global_Hardness_ev 3.508

PM7_Global_Softness_ev 0.28506271379703535

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -0.877

PM7_Electrophilicity_ev 3.4305638540478904

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

SMILES c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCC5CC5

Canonical_SMILES Sc1nnc(o1)Cn1c2ccccc2c2c1cccc2OCC1CC1

InChI 1/C19H17N3O2S/c25-19-21-20-17(24-19)10-22-14-5-2-1-4-13(14)18-15(22)6-3-7-16(18)23-11-12-8-9-12/h1-7,12H,8-11H2,(H,21,25)/f/h25H

InChI_3D 1S/C19H17N3O2S/c25-19-21-20-17(24-19)10-22-14-5-2-1-4-13(14)18-15(22)6-3-7-16(18)23-11-12-8-9-12/h1-7,12H,8-11H2,(H,21,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,16,18,19,17,8,10,11,12,13,9,14,20,21,22,24,23,25/E:(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s15;s15s16;s13;s17;d13;d14s20;s10s11s18;s13s14;s12s19;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s19;s19;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;4.5109,-4.9791,0;5.4998,-5.1278,0;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;4.3521,-5.4532,0;4.0716,-4.7405,0;5.9899,-5.0288,0;5.5123,-5.6276,0;5.5611,-3.9341,0;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 CHEMBL5195899_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195899_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195899_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195899_t0.sdf

Formula	C₁₉H₁₇N₃O₂S
MW	351.42
InChIKey	HFDATJAAPNPQCQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	46
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	0
XLogP3	0
XLogP	4.67
logP	4.3033
PSA	91.88
MR	99.1
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.82089
PM7_Total_Energy_ev	-3885.76917
PM7_Electronic_Energy_ev	-30514.19728
PM7_Dipole_Debye	2.88691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	360.03
PM7_COSMO_Volue_cubic_ang	408.88
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.016
PM7_Global_Hardness_ev	3.508
PM7_Global_Softness_ev	0.28506271379703535
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-0.877
PM7_Electrophilicity_ev	3.4305638540478904
OPENEYE_Name	5-[[4-(cyclopropylmethoxy)carbazol-9-yl]methyl]-1,3,4-oxadiazole-2-thiol
SMILES	c1ccc2c(c1)c3c(n2Cc4nnc(o4)S)cccc3OCC5CC5
Canonical_SMILES	Sc1nnc(o1)Cn1c2ccccc2c2c1cccc2OCC1CC1
InChI	1/C19H17N3O2S/c25-19-21-20-17(24-19)10-22-14-5-2-1-4-13(14)18-15(22)6-3-7-16(18)23-11-12-8-9-12/h1-7,12H,8-11H2,(H,21,25)/f/h25H
InChI_3D	1S/C19H17N3O2S/c25-19-21-20-17(24-19)10-22-14-5-2-1-4-13(14)18-15(22)6-3-7-16(18)23-11-12-8-9-12/h1-7,12H,8-11H2,(H,21,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,16,18,19,17,8,10,11,12,13,9,14,20,21,22,24,23,25/E:(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;;s15;s15s16;s13;s17;d13;d14s20;s10s11s18;s13s14;s12s19;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s19;s19;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;4.5109,-4.9791,0;5.4998,-5.1278,0;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;4.3521,-5.4532,0;4.0716,-4.7405,0;5.9899,-5.0288,0;5.5123,-5.6276,0;5.5611,-3.9341,0;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	CHEMBL5195899_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195899_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195899_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195899_t0.sdf