CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100027_p7 (27)

Formula C₂₂H₂₇N₂OS

MW 367.53

InChIKey KNBNOCYUDWNXQS-MSGNNGQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 5.7107

PSA 58.84

MR 113.48

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.76991

PM7_Total_Energy_ev -3905.81934

PM7_Electronic_Energy_ev -32896.28309

PM7_Dipole_Debye 13.59133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.583

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 397.78

PM7_COSMO_Volue_cubic_ang 461.56

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 10.583

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -7.141

PM7_Electronigativity_ev 7.141

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 7.407594567112144

OPENEYE_Name ~{N}-[4-[4-[(3~{R},4~{S},8~{a}~{R})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-3-yl]phenyl]sulfanylphenyl]acetamide

SMILES c1cc(ccc1C2CCC3[NH+]2CCCC3)Sc4ccc(cc4)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)Sc1ccc(cc1)[C@H]1CC[C@@H]2[N@@H+]1CCCC2

InChI 1/C22H26N2OS/c1-16(25)23-18-7-12-21(13-8-18)26-20-10-5-17(6-11-20)22-14-9-19-4-2-3-15-24(19)22/h5-8,10-13,19,22H,2-4,9,14-15H2,1H3,(H,23,25)/p+1/fC22H27N2OS/h23-24H/q+1

InChI_3D 1S/C22H26N2OS/c1-16(25)23-18-7-12-21(13-8-18)26-20-10-5-17(6-11-20)22-14-9-19-4-2-3-15-24(19)22/h5-8,10-13,19,22H,2-4,9,14-15H2,1H3,(H,23,25)/p+1/t19-,22-/m1/s1

AuxInfo 1/1/N:22,14,15,17,1,2,3,4,18,5,6,7,8,16,19,13,9,10,21,11,12,20,24,23,25,26/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;;s14;s16;s15;s9s16;s17s18;s13;s19s20s21;s10s13;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s24;s23;/rC:4.2064,-3.1935,0;5.0739,-1.691,0;8.3333,-6.5867,0;6.5983,-6.5866,0;5.0769,-3.6961,0;5.9444,-2.1936,0;8.3333,-5.5815,0;6.5983,-5.5814,0;4.2093,-2.1935,0;7.4657,-7.0842,0;5.9503,-3.1987,0;7.4658,-5.0738,0;6.5997,-8.5841,0;;0,-1.0058,0;3.2858,-.5036,0;.868,.5079,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;6.5996,-9.5841,0;1.736,-1.0071,0;7.4657,-8.0842,0;5.7337,-8.0841,0;7.4658,-4.0738,0;3.773,-3.4428,0;5.0732,-1.191,0;8.7659,-6.8373,0;6.1656,-6.8373,0;5.0754,-4.1961,0;6.3767,-1.9423,0;8.767,-5.3328,0;6.1646,-5.3327,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4904,-1.7752,0;1.3023,-.2487,0;6.0996,-9.5841,0;7.0996,-9.5842,0;6.5996,-10.0841,0;7.8987,-8.3342,0;2.1405,-.7132,0;

Duplicates CHEMBL100027_p7;CHEMBL1202920_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100027_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100027_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100027_p7.sdf

Formula	C₂₂H₂₇N₂OS
MW	367.53
InChIKey	KNBNOCYUDWNXQS-MSGNNGQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	5.7107
PSA	58.84
MR	113.48
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.76991
PM7_Total_Energy_ev	-3905.81934
PM7_Electronic_Energy_ev	-32896.28309
PM7_Dipole_Debye	13.59133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.583
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	397.78
PM7_COSMO_Volue_cubic_ang	461.56
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	10.583
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-7.141
PM7_Electronigativity_ev	7.141
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	7.407594567112144
OPENEYE_Name	~{N}-[4-[4-[(3~{R},4~{S},8~{a}~{R})-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-3-yl]phenyl]sulfanylphenyl]acetamide
SMILES	c1cc(ccc1C2CCC3[NH+]2CCCC3)Sc4ccc(cc4)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)Sc1ccc(cc1)[C@H]1CC[C@@H]2[N@@H+]1CCCC2
InChI	1/C22H26N2OS/c1-16(25)23-18-7-12-21(13-8-18)26-20-10-5-17(6-11-20)22-14-9-19-4-2-3-15-24(19)22/h5-8,10-13,19,22H,2-4,9,14-15H2,1H3,(H,23,25)/p+1/fC22H27N2OS/h23-24H/q+1
InChI_3D	1S/C22H26N2OS/c1-16(25)23-18-7-12-21(13-8-18)26-20-10-5-17(6-11-20)22-14-9-19-4-2-3-15-24(19)22/h5-8,10-13,19,22H,2-4,9,14-15H2,1H3,(H,23,25)/p+1/t19-,22-/m1/s1
AuxInfo	1/1/N:22,14,15,17,1,2,3,4,18,5,6,7,8,16,19,13,9,10,21,11,12,20,24,23,25,26/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s14;;s14;s16;s15;s9s16;s17s18;s13;s19s20s21;s10s13;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s24;s23;/rC:4.2064,-3.1935,0;5.0739,-1.691,0;8.3333,-6.5867,0;6.5983,-6.5866,0;5.0769,-3.6961,0;5.9444,-2.1936,0;8.3333,-5.5815,0;6.5983,-5.5814,0;4.2093,-2.1935,0;7.4657,-7.0842,0;5.9503,-3.1987,0;7.4658,-5.0738,0;6.5997,-8.5841,0;;0,-1.0058,0;3.2858,-.5036,0;.868,.5079,0;2.6938,.311,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;6.5996,-9.5841,0;1.736,-1.0071,0;7.4657,-8.0842,0;5.7337,-8.0841,0;7.4658,-4.0738,0;3.773,-3.4428,0;5.0732,-1.191,0;8.7659,-6.8373,0;6.1656,-6.8373,0;5.0754,-4.1961,0;6.3767,-1.9423,0;8.767,-5.3328,0;6.1646,-5.3327,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4904,-1.7752,0;1.3023,-.2487,0;6.0996,-9.5841,0;7.0996,-9.5842,0;6.5996,-10.0841,0;7.8987,-8.3342,0;2.1405,-.7132,0;
Duplicates	CHEMBL100027_p7;CHEMBL1202920_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100027_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100027_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100027_p7.sdf