CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193581_p0 (2536090)

Formula C₂₆H₂₇N₃O₂S

MW 445.58

InChIKey VKDIUZIFCXDJAF-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.989

PSA 74.44

MR 132.968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.89968

PM7_Total_Energy_ev -4882.94993

PM7_Electronic_Energy_ev -43442.21067

PM7_Dipole_Debye 7.0802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 450.51

PM7_COSMO_Volue_cubic_ang 534.59

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 2.817276673192218

OPENEYE_Name (2~{R})-2-[[5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline

SMILES c1ccc2c(c1)CCN(C2)Cc3c[nH]c4c3cc(cn4)c5ccc(cc5)S(=O)(=O)C(C)C

Canonical_SMILES CC(S(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)CN1CCc2c(C1)cccc2)C

InChI 1/C26H27N3O2S/c1-18(2)32(30,31)24-9-7-20(8-10-24)22-13-25-23(15-28-26(25)27-14-22)17-29-12-11-19-5-3-4-6-21(19)16-29/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,27,28)/f/h28H

InChI_3D 1S/C26H27N3O2S/c1-18(2)32(30,31)24-9-7-20(8-10-24)22-13-25-23(15-28-26(25)27-14-22)17-29-12-11-19-5-3-4-6-21(19)16-29/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:23,24,1,2,5,6,3,4,7,8,20,22,9,10,11,21,25,26,15,13,16,14,17,18,12,19,27,28,29,30,31,32/E:(1,2)(7,8)(9,10)(30,31)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;d9;s3d4;s9d10s13;d5;d6s15;d11s12;s7d8;s12;s15;s16;s20;;;s17;s23s24;s10d19;s11s19;s21s22s25;;;s18s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s28;/rC:;0,1.0089,0;7.709,-.9108,0;9.3603,-.3786,0;.8707,-.4993,0;.8707,1.5185,0;8.0173,-1.8675,0;9.6687,-1.3353,0;7.0915,.9892,0;8.7523,1.5245,0;5.9841,3.3646,0;6.7914,1.949,0;8.382,-.1712,0;8.0753,.7806,0;1.7371,0,0;1.7414,1.0089,0;5.8737,2.3637,0;8.9987,-2.0847,0;7.4692,2.6939,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;9.919,-4.94,0;8.6604,-4.295,0;4.3535,1.4968,0;9.6122,-3.9883,0;8.4454,2.4769,0;6.9704,3.5688,0;3.4848,1.0014,0;8.3537,-3.3432,0;10.2573,-2.7297,0;9.3055,-3.0365,0;-.4326,-.2506,0;-.4338,1.2576,0;7.2203,-.805,0;9.6952,-.0073,0;.8712,-.9993,0;.8707,2.0185,0;7.6808,-2.2373,0;10.1578,-1.439,0;6.755,.6194,0;9.2409,1.4186,0;5.6143,3.7011,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;9.4431,-5.0934,0;10.3949,-4.7867,0;10.0723,-5.4159,0;8.507,-3.8191,0;8.8138,-4.7709,0;8.1845,-4.4484,0;4.6012,1.0624,0;4.1058,1.9311,0;10.0881,-3.8349,0;7.1762,4.0244,0;

Duplicates CHEMBL5193581_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p0.sdf

Formula	C₂₆H₂₇N₃O₂S
MW	445.58
InChIKey	VKDIUZIFCXDJAF-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.989
PSA	74.44
MR	132.968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.89968
PM7_Total_Energy_ev	-4882.94993
PM7_Electronic_Energy_ev	-43442.21067
PM7_Dipole_Debye	7.0802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	450.51
PM7_COSMO_Volue_cubic_ang	534.59
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	2.817276673192218
OPENEYE_Name	(2~{R})-2-[[5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1ccc2c(c1)CCN(C2)Cc3c[nH]c4c3cc(cn4)c5ccc(cc5)S(=O)(=O)C(C)C
Canonical_SMILES	CC(S(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)CN1CCc2c(C1)cccc2)C
InChI	1/C26H27N3O2S/c1-18(2)32(30,31)24-9-7-20(8-10-24)22-13-25-23(15-28-26(25)27-14-22)17-29-12-11-19-5-3-4-6-21(19)16-29/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,27,28)/f/h28H
InChI_3D	1S/C26H27N3O2S/c1-18(2)32(30,31)24-9-7-20(8-10-24)22-13-25-23(15-28-26(25)27-14-22)17-29-12-11-19-5-3-4-6-21(19)16-29/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:23,24,1,2,5,6,3,4,7,8,20,22,9,10,11,21,25,26,15,13,16,14,17,18,12,19,27,28,29,30,31,32/E:(1,2)(7,8)(9,10)(30,31)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;;d9;s3d4;s9d10s13;d5;d6s15;d11s12;s7d8;s12;s15;s16;s20;;;s17;s23s24;s10d19;s11s19;s21s22s25;;;s18s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s28;/rC:;0,1.0089,0;7.709,-.9108,0;9.3603,-.3786,0;.8707,-.4993,0;.8707,1.5185,0;8.0173,-1.8675,0;9.6687,-1.3353,0;7.0915,.9892,0;8.7523,1.5245,0;5.9841,3.3646,0;6.7914,1.949,0;8.382,-.1712,0;8.0753,.7806,0;1.7371,0,0;1.7414,1.0089,0;5.8737,2.3637,0;8.9987,-2.0847,0;7.4692,2.6939,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;9.919,-4.94,0;8.6604,-4.295,0;4.3535,1.4968,0;9.6122,-3.9883,0;8.4454,2.4769,0;6.9704,3.5688,0;3.4848,1.0014,0;8.3537,-3.3432,0;10.2573,-2.7297,0;9.3055,-3.0365,0;-.4326,-.2506,0;-.4338,1.2576,0;7.2203,-.805,0;9.6952,-.0073,0;.8712,-.9993,0;.8707,2.0185,0;7.6808,-2.2373,0;10.1578,-1.439,0;6.755,.6194,0;9.2409,1.4186,0;5.6143,3.7011,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;9.4431,-5.0934,0;10.3949,-4.7867,0;10.0723,-5.4159,0;8.507,-3.8191,0;8.8138,-4.7709,0;8.1845,-4.4484,0;4.6012,1.0624,0;4.1058,1.9311,0;10.0881,-3.8349,0;7.1762,4.0244,0;
Duplicates	CHEMBL5193581_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p0.sdf