CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185948_p0_t0 (2527770)

Formula C₃₁H₃₂N₃OS

MW 494.67

InChIKey XOQRUZYMLCVHEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.22

logP 6.4217

PSA 53.43

MR 155.231

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.04478

PM7_Total_Energy_ev -5262.21576

PM7_Electronic_Energy_ev -54412.49825

PM7_Dipole_Debye 10.27112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.474

PM7_LUMO_Energy_ev -5.033

PM7_COSMO_Area_square_ang 486.85

PM7_COSMO_Volue_cubic_ang 612.4

PM7_Electron_Affinity_ev 5.033

PM7_Ionization_Energy_ev 10.474

PM7_Energy_Gap_ev 5.441

PM7_Global_Hardness_ev 2.7205

PM7_Global_Softness_ev 0.3675794890645102

PM7_Chemical_Potential_ev -7.7535

PM7_Electronigativity_ev 7.7535

PM7_Back_Donation_Energy_ev -0.680125

PM7_Electrophilicity_ev 11.048844376033818

OPENEYE_Name ~{N},~{N}-diethyl-3-[(2~{Z})-2-[(5-methylbenzofuro[3,2-b]quinolin-5-ium-11-yl)methylene]-1,3-benzothiazol-3-yl]propan-1-amine

SMILES c1ccc2c(c1)c(c3c([n+]2C)c4ccccc4o3)C=C5N(c6ccccc6S5)CCCN(CC)CC

Canonical_SMILES CCN(CCCn1/c(=C/c2c3ccccc3[n+](c3c2oc2c3cccc2)C)/sc2c1cccc2)CC

InChI 1/C31H32N3OS/c1-4-33(5-2)19-12-20-34-26-16-9-11-18-28(26)36-29(34)21-24-22-13-6-8-15-25(22)32(3)30-23-14-7-10-17-27(23)35-31(24)30/h6-11,13-18,21H,4-5,12,19-20H2,1-3H3/q+1

InChI_3D 1S/C31H32N3OS/c1-4-33(5-2)19-12-20-34-26-16-9-11-18-28(26)36-29(34)21-24-22-13-6-8-15-25(22)32(3)30-23-14-7-10-17-27(23)35-31(24)30/h6-11,13-18,21H,4-5,12,19-20H2,1-3H3/q+1

AuxInfo 1/0/N:24,25,26,29,30,1,2,3,4,5,6,27,7,8,9,10,11,12,31,28,23,13,14,15,16,18,19,21,22,17,20,32,34,33,35,36/E:(1,2)(4,5)/CRV:32+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;s3;s4;s5;s6;d7;d8;s13;d9s13;s14;d10;d11s14;d15s17;d12s18;;s15w22;;;;;s27;s24;s25;s27;s16d17s26;s18s22s28;s29s30s31;s19s20;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:;6.9528,-1.0022,0;.0042,-1.0111,0;6.0743,4.8306,0;6.9498,.007,0;6.5767,3.9593,0;.8719,.5038,0;6.0818,-1.5041,0;.8754,-1.5086,0;5.0737,4.8283,0;6.0808,.5048,0;6.0785,3.0857,0;1.7424,.0018,0;5.2135,-1.0018,0;2.6115,.5047,0;1.7418,-1.0055,0;3.4762,-1.004,0;4.5698,3.9646,0;5.2154,.0036,0;3.4792,.0014,0;5.0728,3.0922,0;3.4787,2.7542,0;2.6124,2.2547,0;-1.2888,5.8174,0;1.8002,7.2037,0;2.6114,-2.5042,0;2.0991,5.095,0;2.8418,4.4254,0;-.3376,6.1258,0;.8222,7.4122,0;1.3564,5.7646,0;2.6102,-1.5042,0;3.5846,3.7558,0;.6137,6.4342,0;4.3407,.5126,0;4.3985,2.3442,0;-.4336,.249,0;7.3861,-1.2517,0;-.4277,-1.263,0;6.324,5.2639,0;7.382,.2584,0;7.0767,3.9605,0;.8717,1.0038,0;6.0814,-2.0041,0;.8772,-2.0086,0;4.8242,5.2616,0;6.0796,1.0048,0;6.3283,2.6525,0;2.1795,2.5049,0;-1.1346,5.3418,0;-1.443,6.293,0;-1.7645,5.6632,0;1.9045,7.6927,0;1.696,6.7147,0;2.2892,7.0994,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;1.7643,4.7237,0;2.4339,5.4664,0;3.1766,4.7968,0;2.507,4.0541,0;-.4918,6.6014,0;-.1834,5.6502,0;.3332,7.5165,0;.9265,7.9012,0;1.0216,5.3933,0;1.6912,6.136,0;

Duplicates CHEMBL5185948_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185948_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185948_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185948_p0_t0.sdf

Formula	C₃₁H₃₂N₃OS
MW	494.67
InChIKey	XOQRUZYMLCVHEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.22
logP	6.4217
PSA	53.43
MR	155.231
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.04478
PM7_Total_Energy_ev	-5262.21576
PM7_Electronic_Energy_ev	-54412.49825
PM7_Dipole_Debye	10.27112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.474
PM7_LUMO_Energy_ev	-5.033
PM7_COSMO_Area_square_ang	486.85
PM7_COSMO_Volue_cubic_ang	612.4
PM7_Electron_Affinity_ev	5.033
PM7_Ionization_Energy_ev	10.474
PM7_Energy_Gap_ev	5.441
PM7_Global_Hardness_ev	2.7205
PM7_Global_Softness_ev	0.3675794890645102
PM7_Chemical_Potential_ev	-7.7535
PM7_Electronigativity_ev	7.7535
PM7_Back_Donation_Energy_ev	-0.680125
PM7_Electrophilicity_ev	11.048844376033818
OPENEYE_Name	~{N},~{N}-diethyl-3-[(2~{Z})-2-[(5-methylbenzofuro[3,2-b]quinolin-5-ium-11-yl)methylene]-1,3-benzothiazol-3-yl]propan-1-amine
SMILES	c1ccc2c(c1)c(c3c([n+]2C)c4ccccc4o3)C=C5N(c6ccccc6S5)CCCN(CC)CC
Canonical_SMILES	CCN(CCCn1/c(=C/c2c3ccccc3[n+](c3c2oc2c3cccc2)C)/sc2c1cccc2)CC
InChI	1/C31H32N3OS/c1-4-33(5-2)19-12-20-34-26-16-9-11-18-28(26)36-29(34)21-24-22-13-6-8-15-25(22)32(3)30-23-14-7-10-17-27(23)35-31(24)30/h6-11,13-18,21H,4-5,12,19-20H2,1-3H3/q+1
InChI_3D	1S/C31H32N3OS/c1-4-33(5-2)19-12-20-34-26-16-9-11-18-28(26)36-29(34)21-24-22-13-6-8-15-25(22)32(3)30-23-14-7-10-17-27(23)35-31(24)30/h6-11,13-18,21H,4-5,12,19-20H2,1-3H3/q+1
AuxInfo	1/0/N:24,25,26,29,30,1,2,3,4,5,6,27,7,8,9,10,11,12,31,28,23,13,14,15,16,18,19,21,22,17,20,32,34,33,35,36/E:(1,2)(4,5)/CRV:32+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1;s2;s3;s4;s5;s6;d7;d8;s13;d9s13;s14;d10;d11s14;d15s17;d12s18;;s15w22;;;;;s27;s24;s25;s27;s16d17s26;s18s22s28;s29s30s31;s19s20;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:;6.9528,-1.0022,0;.0042,-1.0111,0;6.0743,4.8306,0;6.9498,.007,0;6.5767,3.9593,0;.8719,.5038,0;6.0818,-1.5041,0;.8754,-1.5086,0;5.0737,4.8283,0;6.0808,.5048,0;6.0785,3.0857,0;1.7424,.0018,0;5.2135,-1.0018,0;2.6115,.5047,0;1.7418,-1.0055,0;3.4762,-1.004,0;4.5698,3.9646,0;5.2154,.0036,0;3.4792,.0014,0;5.0728,3.0922,0;3.4787,2.7542,0;2.6124,2.2547,0;-1.2888,5.8174,0;1.8002,7.2037,0;2.6114,-2.5042,0;2.0991,5.095,0;2.8418,4.4254,0;-.3376,6.1258,0;.8222,7.4122,0;1.3564,5.7646,0;2.6102,-1.5042,0;3.5846,3.7558,0;.6137,6.4342,0;4.3407,.5126,0;4.3985,2.3442,0;-.4336,.249,0;7.3861,-1.2517,0;-.4277,-1.263,0;6.324,5.2639,0;7.382,.2584,0;7.0767,3.9605,0;.8717,1.0038,0;6.0814,-2.0041,0;.8772,-2.0086,0;4.8242,5.2616,0;6.0796,1.0048,0;6.3283,2.6525,0;2.1795,2.5049,0;-1.1346,5.3418,0;-1.443,6.293,0;-1.7645,5.6632,0;1.9045,7.6927,0;1.696,6.7147,0;2.2892,7.0994,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;1.7643,4.7237,0;2.4339,5.4664,0;3.1766,4.7968,0;2.507,4.0541,0;-.4918,6.6014,0;-.1834,5.6502,0;.3332,7.5165,0;.9265,7.9012,0;1.0216,5.3933,0;1.6912,6.136,0;
Duplicates	CHEMBL5185948_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185948_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185948_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185948_p0_t0.sdf