CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195918_s0_p7 (2538666)

Formula C₁₇H₂₇N₄O₂S

MW 351.49

InChIKey AXLQJBUXJAMOFZ-WGOLCJIYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.6479

PSA 116.9

MR 101.851

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.35301

PM7_Total_Energy_ev -3960.02999

PM7_Electronic_Energy_ev -32051.71928

PM7_Dipole_Debye 17.11269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.667

PM7_LUMO_Energy_ev -3.442

PM7_COSMO_Area_square_ang 370.35

PM7_COSMO_Volue_cubic_ang 418.76

PM7_Electron_Affinity_ev 3.442

PM7_Ionization_Energy_ev 10.667

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -7.0545

PM7_Electronigativity_ev 7.0545

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 6.8880235640138405

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

SMILES c1(c2c(sc1NC(=O)NCC3CCC[NH+]3CC)CCCC2)C(=O)N

Canonical_SMILES CC[N@@H+]1CCC[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)/p+1/fC17H27N4O2S/h19-21H,18H2/q+1

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)/p+1/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:51cCCCCCCCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:4.2856,5.877,0;5.243,5.5647,0;5.2419,4.5577,0;3.6927,5.0629,0;3.9777,6.8284,0;2.1918,4.1985,0;6.1116,6.0603,0;6.1093,4.0487,0;6.979,5.5615,0;6.9779,4.5557,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;4.6477,7.5708,0;2.6927,5.064,0;2.6908,3.3319,0;2.9998,7.0375,0;1.1918,4.1995,0;4.2838,4.2476,0;5.7913,6.4442,0;6.4332,6.4431,0;6.4311,3.6659,0;5.7868,3.6667,0;7.1497,6.0315,0;7.4714,5.4746,0;7.4702,4.6429,0;7.1502,4.0863,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;5.1366,7.4663,0;4.4937,8.0465,0;2.4431,5.4972,0;3.1908,3.3314,0;.835,1.9145,0;

Duplicates CHEMBL5195918_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p7.sdf

Formula	C₁₇H₂₇N₄O₂S
MW	351.49
InChIKey	AXLQJBUXJAMOFZ-WGOLCJIYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.6479
PSA	116.9
MR	101.851
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.35301
PM7_Total_Energy_ev	-3960.02999
PM7_Electronic_Energy_ev	-32051.71928
PM7_Dipole_Debye	17.11269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.667
PM7_LUMO_Energy_ev	-3.442
PM7_COSMO_Area_square_ang	370.35
PM7_COSMO_Volue_cubic_ang	418.76
PM7_Electron_Affinity_ev	3.442
PM7_Ionization_Energy_ev	10.667
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-7.0545
PM7_Electronigativity_ev	7.0545
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	6.8880235640138405
OPENEYE_Name	2-[[(1~{R},2~{S})-1-ethylpyrrolidin-1-ium-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES	c1(c2c(sc1NC(=O)NCC3CCC[NH+]3CC)CCCC2)C(=O)N
Canonical_SMILES	CC[N@@H+]1CCC[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)/p+1/fC17H27N4O2S/h19-21H,18H2/q+1
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)/p+1/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:51cCCCCCCCCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:4.2856,5.877,0;5.243,5.5647,0;5.2419,4.5577,0;3.6927,5.0629,0;3.9777,6.8284,0;2.1918,4.1985,0;6.1116,6.0603,0;6.1093,4.0487,0;6.979,5.5615,0;6.9779,4.5557,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;4.6477,7.5708,0;2.6927,5.064,0;2.6908,3.3319,0;2.9998,7.0375,0;1.1918,4.1995,0;4.2838,4.2476,0;5.7913,6.4442,0;6.4332,6.4431,0;6.4311,3.6659,0;5.7868,3.6667,0;7.1497,6.0315,0;7.4714,5.4746,0;7.4702,4.6429,0;7.1502,4.0863,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;5.1366,7.4663,0;4.4937,8.0465,0;2.4431,5.4972,0;3.1908,3.3314,0;.835,1.9145,0;
Duplicates	CHEMBL5195918_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195918_s0_p7.sdf