CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107643_s0_p7 (8168)

Formula C₁₈H₂₃N₂OS

MW 315.45

InChIKey PXRKGMDZAKKKKW-DZJAUREJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.2984

PSA 73.95

MR 96.6661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.86116

PM7_Total_Energy_ev -3360.31263

PM7_Electronic_Energy_ev -26126.45797

PM7_Dipole_Debye 4.69199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.466

PM7_LUMO_Energy_ev -4.01

PM7_COSMO_Area_square_ang 339.08

PM7_COSMO_Volue_cubic_ang 388.51

PM7_Electron_Affinity_ev 4.01

PM7_Ionization_Energy_ev 11.466

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -7.738

PM7_Electronigativity_ev 7.738

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 8.030665772532188

OPENEYE_Name (3~{S})-~{N}-cyclohexyl-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridin-2-ium-3-carboxamide

SMILES c1ccc2c(c1)c3c(s2)C[NH2+]C(C3)C(=O)NC4CCCCC4

Canonical_SMILES O=C([C@H]1[NH2+]Cc2c(C1)c1ccccc1s2)NC1CCCCC1

InChI 1/C18H22N2OS/c21-18(20-12-6-2-1-3-7-12)15-10-14-13-8-4-5-9-16(13)22-17(14)11-19-15/h4-5,8-9,12,15,19H,1-3,6-7,10-11H2,(H,20,21)/p+1/fC18H23N2OS/h19-20H/q+1

InChI_3D 1S/C18H22N2OS/c21-18(20-12-6-2-1-3-7-12)15-10-14-13-8-4-5-9-16(13)22-17(14)11-19-15/h4-5,8-9,12,15,19H,1-3,6-7,10-11H2,(H,20,21)/p+1/t15-/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,15,16,3,4,10,11,18,5,6,17,7,8,9,19,20,21,22/E:(2,3)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;;s12;s12;s13;s14;s9s10;s15s16;s11s17;s9s18;d9;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s19;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;6.3537,-1.2451,0;3.631,-1.1862,0;4.2719,.7349,0;9.7799,-3.9427,0;8.8001,-4.1429,0;10.1019,-2.9959,0;8.1356,-3.3887,0;9.4374,-2.2417,0;4.6229,-.9863,0;8.4509,-2.4343,0;4.9434,-.0258,0;6.7201,-2.1755,0;6.9762,-.4625,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;10.2742,-4.0181,0;9.7925,-4.4426,0;8.9834,-4.6082,0;8.3735,-4.4037,0;10.4143,-2.6056,0;10.5404,-3.2363,0;7.8243,-3.78,0;7.6958,-3.151,0;9.2569,-1.7754,0;9.8647,-1.9822,0;4.6355,-1.4861,0;8.4398,-1.9344,0;5.2548,.3654,0;6.4088,-2.5668,0;5.3829,-.2643,0;

Duplicates CHEMBL107643_s0_p7;CHEMBL119400_p7;CHEMBL1203158_m2_p7;CHEMBL2092955_m2_p7;CHEMBL2109987_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107643_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107643_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107643_s0_p7.sdf

Formula	C₁₈H₂₃N₂OS
MW	315.45
InChIKey	PXRKGMDZAKKKKW-DZJAUREJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.2984
PSA	73.95
MR	96.6661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.86116
PM7_Total_Energy_ev	-3360.31263
PM7_Electronic_Energy_ev	-26126.45797
PM7_Dipole_Debye	4.69199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.466
PM7_LUMO_Energy_ev	-4.01
PM7_COSMO_Area_square_ang	339.08
PM7_COSMO_Volue_cubic_ang	388.51
PM7_Electron_Affinity_ev	4.01
PM7_Ionization_Energy_ev	11.466
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-7.738
PM7_Electronigativity_ev	7.738
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	8.030665772532188
OPENEYE_Name	(3~{S})-~{N}-cyclohexyl-1,2,3,4-tetrahydrobenzothiopheno[2,3-c]pyridin-2-ium-3-carboxamide
SMILES	c1ccc2c(c1)c3c(s2)C[NH2+]C(C3)C(=O)NC4CCCCC4
Canonical_SMILES	O=C([C@H]1[NH2+]Cc2c(C1)c1ccccc1s2)NC1CCCCC1
InChI	1/C18H22N2OS/c21-18(20-12-6-2-1-3-7-12)15-10-14-13-8-4-5-9-16(13)22-17(14)11-19-15/h4-5,8-9,12,15,19H,1-3,6-7,10-11H2,(H,20,21)/p+1/fC18H23N2OS/h19-20H/q+1
InChI_3D	1S/C18H22N2OS/c21-18(20-12-6-2-1-3-7-12)15-10-14-13-8-4-5-9-16(13)22-17(14)11-19-15/h4-5,8-9,12,15,19H,1-3,6-7,10-11H2,(H,20,21)/p+1/t15-/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,15,16,3,4,10,11,18,5,6,17,7,8,9,19,20,21,22/E:(2,3)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;s8;;s12;s12;s13;s14;s9s10;s15s16;s11s17;s9s18;d9;s7s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s19;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;6.3537,-1.2451,0;3.631,-1.1862,0;4.2719,.7349,0;9.7799,-3.9427,0;8.8001,-4.1429,0;10.1019,-2.9959,0;8.1356,-3.3887,0;9.4374,-2.2417,0;4.6229,-.9863,0;8.4509,-2.4343,0;4.9434,-.0258,0;6.7201,-2.1755,0;6.9762,-.4625,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;10.2742,-4.0181,0;9.7925,-4.4426,0;8.9834,-4.6082,0;8.3735,-4.4037,0;10.4143,-2.6056,0;10.5404,-3.2363,0;7.8243,-3.78,0;7.6958,-3.151,0;9.2569,-1.7754,0;9.8647,-1.9822,0;4.6355,-1.4861,0;8.4398,-1.9344,0;5.2548,.3654,0;6.4088,-2.5668,0;5.3829,-.2643,0;
Duplicates	CHEMBL107643_s0_p7;CHEMBL119400_p7;CHEMBL1203158_m2_p7;CHEMBL2092955_m2_p7;CHEMBL2109987_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107643_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107643_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107643_s0_p7.sdf