CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198780_m1_p7 (2541712)

Formula C₂₇H₃₀N₅OS

MW 472.63

InChIKey SBBIPQLUCJIPMY-CENJJCECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 5.583

PSA 77.55

MR 144.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.07397

PM7_Total_Energy_ev -5115.68968

PM7_Electronic_Energy_ev -45979.18351

PM7_Dipole_Debye 37.02781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -4.233

PM7_COSMO_Area_square_ang 495.06

PM7_COSMO_Volue_cubic_ang 569.58

PM7_Electron_Affinity_ev 4.233

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 5.242

PM7_Global_Hardness_ev 2.621

PM7_Global_Softness_ev 0.38153376573826786

PM7_Chemical_Potential_ev -6.854

PM7_Electronigativity_ev 6.854

PM7_Back_Donation_Energy_ev -0.65525

PM7_Electrophilicity_ev 8.961716138878291

OPENEYE_Name 4-[4-[3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]butyl]morpholin-4-ium

SMILES c1ccc2c(c1)c(cn2CCCC[NH+]3CCOCC3)c4nc(cs4)c5cn(c6c5cccn6)C

Canonical_SMILES Cn1cc(c2c1nccc2)c1csc(n1)c1cn(c2c1cccc2)CCCC[NH+]1CCOCC1

InChI 1/C27H29N5OS/c1-30-17-22(21-8-6-10-28-26(21)30)24-19-34-27(29-24)23-18-32(25-9-3-2-7-20(23)25)12-5-4-11-31-13-15-33-16-14-31/h2-3,6-10,17-19H,4-5,11-16H2,1H3/p+1/fC27H30N5OS/h31H/q+1

InChI_3D 1S/C27H29N5OS/c1-30-17-22(21-8-6-10-28-26(21)30)24-19-34-27(29-24)23-18-32(25-9-3-2-7-20(23)25)12-5-4-11-31-13-15-33-16-14-31/h2-3,6-10,17-19H,4-5,11-16H2,1H3/p+1

AuxInfo 1/1/N:23,1,2,25,24,3,4,5,6,7,27,26,19,20,21,22,9,8,10,11,12,14,13,16,15,17,18,28,29,31,32,30,33,34/E:(13,14)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;d4;s5;d8s11;d9s12;d6s11;d10s14;d12;s13;;;s19;s20;;;s24;s24;s25;d7s17;s16d18;s8s15s26;s9s17s23;s19s20s27;s21s22;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:;0,1.0058,0;4.2286,-5.8213,0;.868,-.4978,0;4.0138,-4.8389,0;.868,1.5138,0;5.1852,-6.1322,0;3.2858,.5023,0;5.723,-2.852,0;3.0048,-2.8832,0;1.736,-.0012,0;4.7651,-4.1703,0;2.6938,-.3125,0;4.7653,-3.1633,0;1.736,1.0058,0;3.9563,-2.5755,0;5.7229,-4.4815,0;3.0028,-1.2636,0;4.4318,7.7848,0;5.3527,6.3143,0;5.2837,8.3183,0;6.2046,6.8478,0;7.315,-3.6669,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;5.927,-5.4605,0;3.9551,-1.5741,0;2.6938,1.3169,0;6.315,-3.6668,0;4.4706,6.7855,0;6.1745,7.8525,0;2.4131,-2.0767,0;-.4327,-.2506,0;-.4337,1.2545,0;3.858,-6.157,0;.8677,-.9978,0;3.5383,-4.6843,0;.868,2.0138,0;5.2899,-6.6211,0;3.7858,.5023,0;5.8775,-2.3765,0;2.8511,-3.359,0;3.943,7.6794,0;4.2436,8.248,0;5.6872,5.9427,0;5.0444,5.9206,0;4.9481,8.6889,0;5.5896,8.7138,0;6.694,6.9503,0;6.3914,6.384,0;7.315,-3.1669,0;7.3149,-4.1669,0;7.815,-3.6669,0;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;3.9753,6.8541,0;

Duplicates CHEMBL5198780_m1_p7;CHEMBL5222439_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198780_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198780_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198780_m1_p7.sdf

Formula	C₂₇H₃₀N₅OS
MW	472.63
InChIKey	SBBIPQLUCJIPMY-CENJJCECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	5.583
PSA	77.55
MR	144.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.07397
PM7_Total_Energy_ev	-5115.68968
PM7_Electronic_Energy_ev	-45979.18351
PM7_Dipole_Debye	37.02781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-4.233
PM7_COSMO_Area_square_ang	495.06
PM7_COSMO_Volue_cubic_ang	569.58
PM7_Electron_Affinity_ev	4.233
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	5.242
PM7_Global_Hardness_ev	2.621
PM7_Global_Softness_ev	0.38153376573826786
PM7_Chemical_Potential_ev	-6.854
PM7_Electronigativity_ev	6.854
PM7_Back_Donation_Energy_ev	-0.65525
PM7_Electrophilicity_ev	8.961716138878291
OPENEYE_Name	4-[4-[3-[4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]butyl]morpholin-4-ium
SMILES	c1ccc2c(c1)c(cn2CCCC[NH+]3CCOCC3)c4nc(cs4)c5cn(c6c5cccn6)C
Canonical_SMILES	Cn1cc(c2c1nccc2)c1csc(n1)c1cn(c2c1cccc2)CCCC[NH+]1CCOCC1
InChI	1/C27H29N5OS/c1-30-17-22(21-8-6-10-28-26(21)30)24-19-34-27(29-24)23-18-32(25-9-3-2-7-20(23)25)12-5-4-11-31-13-15-33-16-14-31/h2-3,6-10,17-19H,4-5,11-16H2,1H3/p+1/fC27H30N5OS/h31H/q+1
InChI_3D	1S/C27H29N5OS/c1-30-17-22(21-8-6-10-28-26(21)30)24-19-34-27(29-24)23-18-32(25-9-3-2-7-20(23)25)12-5-4-11-31-13-15-33-16-14-31/h2-3,6-10,17-19H,4-5,11-16H2,1H3/p+1
AuxInfo	1/1/N:23,1,2,25,24,3,4,5,6,7,27,26,19,20,21,22,9,8,10,11,12,14,13,16,15,17,18,28,29,31,32,30,33,34/E:(13,14)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;d4;s5;d8s11;d9s12;d6s11;d10s14;d12;s13;;;s19;s20;;;s24;s24;s25;d7s17;s16d18;s8s15s26;s9s17s23;s19s20s27;s21s22;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;/rC:;0,1.0058,0;4.2286,-5.8213,0;.868,-.4978,0;4.0138,-4.8389,0;.868,1.5138,0;5.1852,-6.1322,0;3.2858,.5023,0;5.723,-2.852,0;3.0048,-2.8832,0;1.736,-.0012,0;4.7651,-4.1703,0;2.6938,-.3125,0;4.7653,-3.1633,0;1.736,1.0058,0;3.9563,-2.5755,0;5.7229,-4.4815,0;3.0028,-1.2636,0;4.4318,7.7848,0;5.3527,6.3143,0;5.2837,8.3183,0;6.2046,6.8478,0;7.315,-3.6669,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;5.927,-5.4605,0;3.9551,-1.5741,0;2.6938,1.3169,0;6.315,-3.6668,0;4.4706,6.7855,0;6.1745,7.8525,0;2.4131,-2.0767,0;-.4327,-.2506,0;-.4337,1.2545,0;3.858,-6.157,0;.8677,-.9978,0;3.5383,-4.6843,0;.868,2.0138,0;5.2899,-6.6211,0;3.7858,.5023,0;5.8775,-2.3765,0;2.8511,-3.359,0;3.943,7.6794,0;4.2436,8.248,0;5.6872,5.9427,0;5.0444,5.9206,0;4.9481,8.6889,0;5.5896,8.7138,0;6.694,6.9503,0;6.3914,6.384,0;7.315,-3.1669,0;7.3149,-4.1669,0;7.815,-3.6669,0;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;3.9753,6.8541,0;
Duplicates	CHEMBL5198780_m1_p7;CHEMBL5222439_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198780_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198780_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198780_m1_p7.sdf