CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193660_p0 (2536177)

Formula C₂₃H₃₁N₇O₂S

MW 469.6

InChIKey XCRASJZICJTURZ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.3856

PSA 102.08

MR 139.534

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.62192

PM7_Total_Energy_ev -5312.84752

PM7_Electronic_Energy_ev -51715.19725

PM7_Dipole_Debye 5.11942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 449.2

PM7_COSMO_Volue_cubic_ang 570.26

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.0141177801437316

OPENEYE_Name ~{N}4-[2-(dimethylamino)ethyl]-~{N}2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazoline-2,4-diamine

SMILES c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N4CCN(CC4)C)NCCN(C)C

Canonical_SMILES CN(CCNc1nc(Nc2cccc(c2)S(=O)(=O)N2CCN(CC2)C)nc2c1cccc2)C

InChI 1/C23H31N7O2S/c1-28(2)12-11-24-22-20-9-4-5-10-21(20)26-23(27-22)25-18-7-6-8-19(17-18)33(31,32)30-15-13-29(3)14-16-30/h4-10,17H,11-16H2,1-3H3,(H2,24,25,26,27)/f/h24-25H

InChI_3D 1S/C23H31N7O2S/c1-28(2)12-11-24-22-20-9-4-5-10-21(20)26-23(27-22)25-18-7-6-8-19(17-18)33(31,32)30-15-13-29(3)14-16-30/h4-10,17H,11-16H2,1-3H3,(H2,24,25,26,27)

AuxInfo 1/1/N:20,21,19,1,2,3,6,7,4,5,22,23,15,16,17,18,8,11,12,9,10,13,14,29,28,24,25,30,26,27,31,32,33/E:(1,2)(13,14)(15,16)(31,32)/F:m/E:m/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;;;;s15;s16;;;;;s22;s10d14;d13s14;s15s16s19;s17s18;s11s14;s13s22;s20s21s23;;;s12s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;/rC:;0,1.0056,0;6.0713,-.4951,0;.8679,-.4977,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;6.0767,1.51,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;10.4264,2.0128,0;9.5607,3.5161,0;9.5553,1.5112,0;8.6897,3.0146,0;11.2913,3.5118,0;.0055,-3.9987,0;-.8605,-2.4986,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;10.4247,3.0128,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;.0055,-2.9987,0;8.3151,.644,0;7.3171,2.3772,0;7.8161,1.5106,0;-.4326,-.2506,0;-.4337,1.2543,0;6.07,-.9951,0;.8677,-.9977,0;.8679,2.0135,0;4.774,-.2411,0;7.3744,-.2453,0;6.0757,2.01,0;10.9187,2.1,0;10.5973,1.5429,0;9.2401,3.8998,0;9.8832,3.8982,0;9.877,1.1285,0;9.235,1.1273,0;8.1968,2.9302,0;8.5201,3.485,0;11.0418,3.9451,0;11.5408,3.0785,0;11.7246,3.7613,0;-.4945,-3.9987,0;.5055,-3.9987,0;.0054,-4.4987,0;-.6104,-2.0656,0;-1.1105,-2.9316,0;-1.2934,-2.2486,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;4.3392,2.0082,0;3.0367,-1.7489,0;

Duplicates CHEMBL5193660_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p0.sdf

Formula	C₂₃H₃₁N₇O₂S
MW	469.6
InChIKey	XCRASJZICJTURZ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.3856
PSA	102.08
MR	139.534
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.62192
PM7_Total_Energy_ev	-5312.84752
PM7_Electronic_Energy_ev	-51715.19725
PM7_Dipole_Debye	5.11942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	449.2
PM7_COSMO_Volue_cubic_ang	570.26
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.0141177801437316
OPENEYE_Name	~{N}4-[2-(dimethylamino)ethyl]-~{N}2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)S(=O)(=O)N4CCN(CC4)C)NCCN(C)C
Canonical_SMILES	CN(CCNc1nc(Nc2cccc(c2)S(=O)(=O)N2CCN(CC2)C)nc2c1cccc2)C
InChI	1/C23H31N7O2S/c1-28(2)12-11-24-22-20-9-4-5-10-21(20)26-23(27-22)25-18-7-6-8-19(17-18)33(31,32)30-15-13-29(3)14-16-30/h4-10,17H,11-16H2,1-3H3,(H2,24,25,26,27)/f/h24-25H
InChI_3D	1S/C23H31N7O2S/c1-28(2)12-11-24-22-20-9-4-5-10-21(20)26-23(27-22)25-18-7-6-8-19(17-18)33(31,32)30-15-13-29(3)14-16-30/h4-10,17H,11-16H2,1-3H3,(H2,24,25,26,27)
AuxInfo	1/1/N:20,21,19,1,2,3,6,7,4,5,22,23,15,16,17,18,8,11,12,9,10,13,14,29,28,24,25,30,26,27,31,32,33/E:(1,2)(13,14)(15,16)(31,32)/F:m/E:m/CRV:33.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;;;;s15;s16;;;;;s22;s10d14;d13s14;s15s16s19;s17s18;s11s14;s13s22;s20s21s23;;;s12s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;/rC:;0,1.0056,0;6.0713,-.4951,0;.8679,-.4977,0;.8679,1.5135,0;5.2073,.0084,0;6.9424,.0065,0;6.0767,1.51,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;10.4264,2.0128,0;9.5607,3.5161,0;9.5553,1.5112,0;8.6897,3.0146,0;11.2913,3.5118,0;.0055,-3.9987,0;-.8605,-2.4986,0;1.7377,-1.9988,0;.8716,-2.4988,0;2.6012,1.5123,0;3.4748,.0023,0;10.4247,3.0128,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;.0055,-2.9987,0;8.3151,.644,0;7.3171,2.3772,0;7.8161,1.5106,0;-.4326,-.2506,0;-.4337,1.2543,0;6.07,-.9951,0;.8677,-.9977,0;.8679,2.0135,0;4.774,-.2411,0;7.3744,-.2453,0;6.0757,2.01,0;10.9187,2.1,0;10.5973,1.5429,0;9.2401,3.8998,0;9.8832,3.8982,0;9.877,1.1285,0;9.235,1.1273,0;8.1968,2.9302,0;8.5201,3.485,0;11.0418,3.9451,0;11.5408,3.0785,0;11.7246,3.7613,0;-.4945,-3.9987,0;.5055,-3.9987,0;.0054,-4.4987,0;-.6104,-2.0656,0;-1.1105,-2.9316,0;-1.2934,-2.2486,0;1.9876,-2.4319,0;1.4877,-1.5658,0;.6216,-2.0657,0;1.1216,-2.9318,0;4.3392,2.0082,0;3.0367,-1.7489,0;
Duplicates	CHEMBL5193660_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193660_p0.sdf