CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195918_s0_p0 (2538665)

Formula C₁₇H₂₆N₄O₂S

MW 350.48

InChIKey AXLQJBUXJAMOFZ-OOUOYJAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.4337

PSA 115.7

MR 100.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.25167

PM7_Total_Energy_ev -3952.47653

PM7_Electronic_Energy_ev -31436.85182

PM7_Dipole_Debye 3.41108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 372.24

PM7_COSMO_Volue_cubic_ang 418.23

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.474568295114656

OPENEYE_Name 2-[[(1~{R},2~{S})-1-ethylpyrrolidin-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES c1(c2c(sc1NC(=O)NCC3CCCN3CC)CCCC2)C(=O)N

Canonical_SMILES CCN1CCC[C@H]1CNC(=O)Nc1sc2c(c1C(=O)N)CCCC2

InChI 1/C17H26N4O2S/c1-2-21-9-5-6-11(21)10-19-17(23)20-16-14(15(18)22)12-7-3-4-8-13(12)24-16/h11H,2-10H2,1H3,(H2,18,22)(H2,19,20,23)/f/h19-20H,18H2

InChI_3D 1S/C17H26N4O2S/c1-2-21-9-5-6-11(21)10-19-17(23)20-16-14(15(18)22)12-7-3-4-8-13(12)24-16/h11H,2-10H2,1H3,(H2,18,22)(H2,19,20,23)/t11-/m0/s1

AuxInfo 1/1/N:15,17,9,10,11,12,7,8,13,16,14,2,3,1,5,4,6,19,21,20,18,22,23,24/F:m/rA:50cCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;s8s9;;s11;s11;s12;;s14;s15;s13s14s17;s5;s4s6;s6s16;d5;d6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;/rC:3.3532,5.9834,0;2.6054,6.6579,0;1.7328,6.1553,0;2.9427,5.0637,0;4.3316,6.1903,0;3.3151,2.6817,0;2.6025,7.658,0;.8594,6.6539,0;1.7379,8.1616,0;.8663,7.6596,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;1.8142,1.8173,0;.4981,3.2926,0;.5008,1.5426,0;4.6415,7.1411,0;3.8161,3.5472,0;2.3151,2.6828,0;5,5.4466,0;3.8142,1.8152,0;1.9413,5.1701,0;3.095,7.5715,0;2.7743,8.1275,0;.3672,6.7422,0;.6888,6.1839,0;2.0604,8.5437,0;1.4173,8.5453,0;.6967,8.13,0;.3735,7.5752,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;2.247,1.5668,0;1.3815,2.0678,0;.9981,3.2934,0;-.0019,3.2918,0;4.3073,7.513,0;5.1307,7.2446,0;4.3161,3.5467,0;2.0656,3.1161,0;

Duplicates CHEMBL5195918_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p0.sdf

Formula	C₁₇H₂₆N₄O₂S
MW	350.48
InChIKey	AXLQJBUXJAMOFZ-OOUOYJAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.4337
PSA	115.7
MR	100.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.25167
PM7_Total_Energy_ev	-3952.47653
PM7_Electronic_Energy_ev	-31436.85182
PM7_Dipole_Debye	3.41108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	372.24
PM7_COSMO_Volue_cubic_ang	418.23
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.474568295114656
OPENEYE_Name	2-[[(1~{R},2~{S})-1-ethylpyrrolidin-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES	c1(c2c(sc1NC(=O)NCC3CCCN3CC)CCCC2)C(=O)N
Canonical_SMILES	CCN1CCC[C@H]1CNC(=O)Nc1sc2c(c1C(=O)N)CCCC2
InChI	1/C17H26N4O2S/c1-2-21-9-5-6-11(21)10-19-17(23)20-16-14(15(18)22)12-7-3-4-8-13(12)24-16/h11H,2-10H2,1H3,(H2,18,22)(H2,19,20,23)/f/h19-20H,18H2
InChI_3D	1S/C17H26N4O2S/c1-2-21-9-5-6-11(21)10-19-17(23)20-16-14(15(18)22)12-7-3-4-8-13(12)24-16/h11H,2-10H2,1H3,(H2,18,22)(H2,19,20,23)/t11-/m0/s1
AuxInfo	1/1/N:15,17,9,10,11,12,7,8,13,16,14,2,3,1,5,4,6,19,21,20,18,22,23,24/F:m/rA:50cCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;s8s9;;s11;s11;s12;;s14;s15;s13s14s17;s5;s4s6;s6s16;d5;d6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;/rC:3.3532,5.9834,0;2.6054,6.6579,0;1.7328,6.1553,0;2.9427,5.0637,0;4.3316,6.1903,0;3.3151,2.6817,0;2.6025,7.658,0;.8594,6.6539,0;1.7379,8.1616,0;.8663,7.6596,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;1.8142,1.8173,0;.4981,3.2926,0;.5008,1.5426,0;4.6415,7.1411,0;3.8161,3.5472,0;2.3151,2.6828,0;5,5.4466,0;3.8142,1.8152,0;1.9413,5.1701,0;3.095,7.5715,0;2.7743,8.1275,0;.3672,6.7422,0;.6888,6.1839,0;2.0604,8.5437,0;1.4173,8.5453,0;.6967,8.13,0;.3735,7.5752,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;2.247,1.5668,0;1.3815,2.0678,0;.9981,3.2934,0;-.0019,3.2918,0;4.3073,7.513,0;5.1307,7.2446,0;4.3161,3.5467,0;2.0656,3.1161,0;
Duplicates	CHEMBL5195918_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p0.sdf