CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193581_p7 (2536091)

Formula C₂₆H₂₈N₃O₂S

MW 446.59

InChIKey VKDIUZIFCXDJAF-PAEFLZIINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 6.2032

PSA 75.64

MR 133.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.12948

PM7_Total_Energy_ev -4890.50224

PM7_Electronic_Energy_ev -43481.50715

PM7_Dipole_Debye 19.00893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.968

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 457.19

PM7_COSMO_Volue_cubic_ang 527.89

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 11.968

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -7.9105

PM7_Electronigativity_ev 7.9105

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 7.711153450400493

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

SMILES c1ccc2c(c1)CC[NH+](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)C[N@@H+]1CCc2c(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)/p+1/fC26H28N3O2S/h28-29H/q+1

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)/p+1

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:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:;0,1.0089,0;9.5087,3.3199,0;8.5852,1.851,0;.8707,-.4993,0;.8707,1.5185,0;10.3597,2.7849,0;9.4362,1.316,0;6.2564,3.3094,0;7.185,4.7866,0;3.8816,4.4181,0;5.4097,3.8521,0;8.6258,2.8502,0;7.1442,3.7817,0;1.7371,0,0;1.7414,1.0089,0;4.44,3.5802,0;10.3278,1.7802,0;5.4505,4.8583,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;12.5532,1.5623,0;11.4887,-.1309,0;4.0927,2.6424,0;12.0209,.7157,0;6.3379,5.3193,0;4.5061,5.2082,0;3.4848,1.0014,0;11.7066,2.0946,0;10.6421,.4014,0;11.1743,1.248,0;-.4326,-.2506,0;-.4338,1.2576,0;9.5268,3.8195,0;8.1428,1.6181,0;.8712,-.9993,0;.8707,2.0185,0;10.8011,3.0197,0;9.4159,.8164,0;6.2361,2.8098,0;7.6275,5.0195,0;3.382,4.4383,0;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;12.9765,1.2962,0;12.1299,1.8284,0;12.8193,1.9856,0;11.0654,.1353,0;11.912,-.397,0;11.2226,-.5542,0;4.5615,2.4687,0;3.6238,2.8161,0;12.4442,.4496,0;4.371,5.6896,0;3.9768,.9121,0;

Duplicates CHEMBL5193581_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p7.sdf

Formula	C₂₆H₂₈N₃O₂S
MW	446.59
InChIKey	VKDIUZIFCXDJAF-PAEFLZIINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	6.2032
PSA	75.64
MR	133.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.12948
PM7_Total_Energy_ev	-4890.50224
PM7_Electronic_Energy_ev	-43481.50715
PM7_Dipole_Debye	19.00893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.968
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	457.19
PM7_COSMO_Volue_cubic_ang	527.89
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	11.968
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-7.9105
PM7_Electronigativity_ev	7.9105
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	7.711153450400493
OPENEYE_Name	(2~{R})-2-[[5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1ccc2c(c1)CC[NH+](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)C[N@@H+]1CCc2c(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)/p+1/fC26H28N3O2S/h28-29H/q+1
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)/p+1
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:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:;0,1.0089,0;9.5087,3.3199,0;8.5852,1.851,0;.8707,-.4993,0;.8707,1.5185,0;10.3597,2.7849,0;9.4362,1.316,0;6.2564,3.3094,0;7.185,4.7866,0;3.8816,4.4181,0;5.4097,3.8521,0;8.6258,2.8502,0;7.1442,3.7817,0;1.7371,0,0;1.7414,1.0089,0;4.44,3.5802,0;10.3278,1.7802,0;5.4505,4.8583,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;12.5532,1.5623,0;11.4887,-.1309,0;4.0927,2.6424,0;12.0209,.7157,0;6.3379,5.3193,0;4.5061,5.2082,0;3.4848,1.0014,0;11.7066,2.0946,0;10.6421,.4014,0;11.1743,1.248,0;-.4326,-.2506,0;-.4338,1.2576,0;9.5268,3.8195,0;8.1428,1.6181,0;.8712,-.9993,0;.8707,2.0185,0;10.8011,3.0197,0;9.4159,.8164,0;6.2361,2.8098,0;7.6275,5.0195,0;3.382,4.4383,0;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;12.9765,1.2962,0;12.1299,1.8284,0;12.8193,1.9856,0;11.0654,.1353,0;11.912,-.397,0;11.2226,-.5542,0;4.5615,2.4687,0;3.6238,2.8161,0;12.4442,.4496,0;4.371,5.6896,0;3.9768,.9121,0;
Duplicates	CHEMBL5193581_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193581_p7.sdf