CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107381_p7 (7877)

Formula C₂₄H₃₀N₅O₄S

MW 484.59

InChIKey NOQALONCKFRERG-LHFURJJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.5579

PSA 161.38

MR 134.07

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.02625

PM7_Total_Energy_ev -5636.12118

PM7_Electronic_Energy_ev -53489.94883

PM7_Dipole_Debye 22.49835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.36

PM7_LUMO_Energy_ev -3.411

PM7_COSMO_Area_square_ang 448.98

PM7_COSMO_Volue_cubic_ang 560.46

PM7_Electron_Affinity_ev 3.411

PM7_Ionization_Energy_ev 11.36

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -7.3855

PM7_Electronigativity_ev 7.3855

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 6.861946188199774

OPENEYE_Name [2-[[(1~{R})-1-(1~{H}-indol-3-ylmethyl)-2-oxo-2-(7-sulfamoyl-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3Cc4cc(ccc4CC3)S(=O)(=O)N)NC(=O)C(C)(C)[NH3+]

Canonical_SMILES O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C([NH3+])(C)C

InChI 1/C24H29N5O4S/c1-24(2,25)23(31)28-21(12-16-13-27-20-6-4-3-5-19(16)20)22(30)29-10-9-15-7-8-18(34(26,32)33)11-17(15)14-29/h3-8,11,13,21,27H,9-10,12,14,25H2,1-2H3,(H,28,31)(H2,26,32,33)/p+1/fC24H30N5O4S/h25,28H,26H2/q+1

InChI_3D 1S/C24H29N5O4S/c1-24(2,25)23(31)28-21(12-16-13-27-20-6-4-3-5-19(16)20)22(30)29-10-9-15-7-8-18(34(26,32)33)11-17(15)14-29/h3-8,11,13,21,27H,9-10,12,14,25H2,1-2H3,(H,28,31)(H2,26,32,33)/p+1/t21-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,5,4,6,17,19,7,22,8,18,10,12,11,14,9,13,23,15,16,24,27,28,25,29,26,30,31,32,33,34/E:(1,2)(32,33)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;s7d10;d8s9;d5s9;s6d7;;;s10;s11;s17;;;s12;s15s22;s16s20s21;s8s13;s15s18s19;s24;;s16s23;d15;d16;;;s14s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s27;s27;s28;s28;s29;s27;/rC:7.3221,-3.094,0;8.3048,-3.3084,0;7.0208,-2.1399,0;.8707,-.4993,0;8.9861,-2.5687,0;;.8707,1.5185,0;8.5133,.0092,0;7.691,-1.3977,0;1.7371,0,0;1.7414,1.0089,0;7.591,-.3955,0;8.6748,-1.6123,0;0,1.0089,0;4.3535,1.4968,0;6.7214,1.8502,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.3627,3.2181,0;8.0894,2.2089,0;6.0802,.4875,0;5.2168,.9922,0;7.226,2.7135,0;9.183,-.7429,0;3.4848,1.0014,0;7.7307,3.5769,0;-1.735,2.0038,0;5.7214,1.8555,0;4.3588,2.4968,0;7.2168,.9815,0;-1.3649,.6388,0;-.3701,2.3738,0;-.8675,1.5063,0;6.985,-3.4633,0;8.4553,-3.7852,0;6.5322,-2.0335,0;.8712,-.9993,0;9.4746,-2.6753,0;-.4326,-.2506,0;.8707,2.0185,0;8.6199,.4977,0;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;6.1104,2.7865,0;6.615,3.6498,0;5.931,3.4704,0;8.3417,2.6406,0;7.8371,1.7772,0;8.5211,1.9566,0;5.8279,.0559,0;6.3325,.9192,0;4.9645,.5605,0;9.6805,-.6933,0;7.299,3.8292,0;8.1623,3.3246,0;-2.1673,1.7525,0;-1.7365,2.5038,0;5.4738,2.2898,0;7.983,4.0085,0;

Duplicates CHEMBL107381_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107381_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107381_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107381_p7.sdf

Formula	C₂₄H₃₀N₅O₄S
MW	484.59
InChIKey	NOQALONCKFRERG-LHFURJJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.5579
PSA	161.38
MR	134.07
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.02625
PM7_Total_Energy_ev	-5636.12118
PM7_Electronic_Energy_ev	-53489.94883
PM7_Dipole_Debye	22.49835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.36
PM7_LUMO_Energy_ev	-3.411
PM7_COSMO_Area_square_ang	448.98
PM7_COSMO_Volue_cubic_ang	560.46
PM7_Electron_Affinity_ev	3.411
PM7_Ionization_Energy_ev	11.36
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-7.3855
PM7_Electronigativity_ev	7.3855
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	6.861946188199774
OPENEYE_Name	[2-[[(1~{R})-1-(1~{H}-indol-3-ylmethyl)-2-oxo-2-(7-sulfamoyl-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]amino]-1,1-dimethyl-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3Cc4cc(ccc4CC3)S(=O)(=O)N)NC(=O)C(C)(C)[NH3+]
Canonical_SMILES	O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C([NH3+])(C)C
InChI	1/C24H29N5O4S/c1-24(2,25)23(31)28-21(12-16-13-27-20-6-4-3-5-19(16)20)22(30)29-10-9-15-7-8-18(34(26,32)33)11-17(15)14-29/h3-8,11,13,21,27H,9-10,12,14,25H2,1-2H3,(H,28,31)(H2,26,32,33)/p+1/fC24H30N5O4S/h25,28H,26H2/q+1
InChI_3D	1S/C24H29N5O4S/c1-24(2,25)23(31)28-21(12-16-13-27-20-6-4-3-5-19(16)20)22(30)29-10-9-15-7-8-18(34(26,32)33)11-17(15)14-29/h3-8,11,13,21,27H,9-10,12,14,25H2,1-2H3,(H,28,31)(H2,26,32,33)/p+1/t21-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,5,4,6,17,19,7,22,8,18,10,12,11,14,9,13,23,15,16,24,27,28,25,29,26,30,31,32,33,34/E:(1,2)(32,33)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;s7d10;d8s9;d5s9;s6d7;;;s10;s11;s17;;;s12;s15s22;s16s20s21;s8s13;s15s18s19;s24;;s16s23;d15;d16;;;s14s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s27;s27;s28;s28;s29;s27;/rC:7.3221,-3.094,0;8.3048,-3.3084,0;7.0208,-2.1399,0;.8707,-.4993,0;8.9861,-2.5687,0;;.8707,1.5185,0;8.5133,.0092,0;7.691,-1.3977,0;1.7371,0,0;1.7414,1.0089,0;7.591,-.3955,0;8.6748,-1.6123,0;0,1.0089,0;4.3535,1.4968,0;6.7214,1.8502,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.3627,3.2181,0;8.0894,2.2089,0;6.0802,.4875,0;5.2168,.9922,0;7.226,2.7135,0;9.183,-.7429,0;3.4848,1.0014,0;7.7307,3.5769,0;-1.735,2.0038,0;5.7214,1.8555,0;4.3588,2.4968,0;7.2168,.9815,0;-1.3649,.6388,0;-.3701,2.3738,0;-.8675,1.5063,0;6.985,-3.4633,0;8.4553,-3.7852,0;6.5322,-2.0335,0;.8712,-.9993,0;9.4746,-2.6753,0;-.4326,-.2506,0;.8707,2.0185,0;8.6199,.4977,0;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;6.1104,2.7865,0;6.615,3.6498,0;5.931,3.4704,0;8.3417,2.6406,0;7.8371,1.7772,0;8.5211,1.9566,0;5.8279,.0559,0;6.3325,.9192,0;4.9645,.5605,0;9.6805,-.6933,0;7.299,3.8292,0;8.1623,3.3246,0;-2.1673,1.7525,0;-1.7365,2.5038,0;5.4738,2.2898,0;7.983,4.0085,0;
Duplicates	CHEMBL107381_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107381_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107381_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107381_p7.sdf