CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185772_p7 (2527573)

Formula C₃₃H₃₇N₁₀O₂

MW 605.72

InChIKey WWMAJBYMLHNJRL-DUKWKGTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.67

logP 3.6482

PSA 119.46

MR 179.606

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.67195

PM7_Total_Energy_ev -6996.11599

PM7_Electronic_Energy_ev -80336.05161

PM7_Dipole_Debye 16.76296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.245

PM7_LUMO_Energy_ev -3.07

PM7_COSMO_Area_square_ang 557.09

PM7_COSMO_Volue_cubic_ang 735.93

PM7_Electron_Affinity_ev 3.07

PM7_Ionization_Energy_ev 10.245

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -6.6575

PM7_Electronigativity_ev 6.6575

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 6.1773249128919865

OPENEYE_Name 2-[5-methoxy-~{N}-methyl-2-[(1-methylimidazole-2-carbonyl)amino]-4-[[4-(1-methylindol-3-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]anilino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(cn2C)c3c4cccnc4nc(n3)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)c6nccn6C

Canonical_SMILES COc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nc2ncccc2c(n1)c1cn(c2c1cccc2)C)NC(=O)c1nccn1C

InChI 1/C33H36N10O2/c1-40(2)16-17-41(3)27-19-28(45-6)25(18-24(27)36-32(44)31-35-14-15-42(31)4)37-33-38-29(22-11-9-13-34-30(22)39-33)23-20-43(5)26-12-8-7-10-21(23)26/h7-15,18-20H,16-17H2,1-6H3,(H,36,44)(H,34,37,38,39)/p+1/fC33H37N10O2/h36-37,40H/q+1

InChI_3D 1S/C33H36N10O2/c1-40(2)16-17-41(3)27-19-28(45-6)25(18-24(27)36-32(44)31-35-14-15-42(31)4)37-33-38-29(22-11-9-13-34-30(22)39-33)23-20-43(5)26-12-8-7-10-21(23)26/h7-15,18-20H,16-17H2,1-6H3,(H,36,44)(H,34,37,38,39)/p+1

AuxInfo 1/1/N:29,30,28,27,26,31,1,2,3,4,5,6,9,10,11,33,32,7,8,12,13,14,15,17,18,16,19,20,21,22,23,25,24,34,35,41,40,36,37,43,42,39,38,44,45/E:(1,2)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;;d10;;d4;s5;d12s13;d6s13;d7;s7;d8s17;s8d18;d14s15;s14;;;s23;;;;;;;;s32;d9s22;s10d23;s21d24;d22s24;s12s16s26;s11s23s27;s18s24;s17s25;s19s28s32;s29s30s33;d25;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s40;s41;s43;/rC:-5.0723,3.6408,0;-4.7616,4.5974,0;-.0013,1.0057,0;-4.4006,2.8992,0;-.8736,1.5102,0;-3.7791,4.8124,0;-3.466,-2.0022,0;-5.1996,-3.0098,0;;.7237,-3.8207,0;.2263,-4.6883,0;-1.7921,3.1033,0;-3.4217,3.1033,0;-1.739,1.0035,0;-2.6069,2.5113,0;-3.1105,4.061,0;-3.4645,-3.0022,0;-4.3387,-1.5034,0;-4.3269,-3.5086,0;-5.2099,-2.0047,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-.8643,-3.4909,0;-3.4748,-.0022,0;-1.7325,-2.9947,0;-1.5157,4.87,0;-1.4922,-5.1637,0;-3.4522,-5.0035,0;-6.4053,-6.8867,0;-7.7735,-6.5287,0;-6.942,-2.0122,0;-5.1842,-5.0136,0;-6.0473,-5.5186,0;-.871,-.5011,0;.0494,-3.0804,0;-3.4748,1.0035,0;-2.6069,-.5,0;-2.1035,4.061,0;-.754,-4.4893,0;-4.3401,-.5034,0;-2.5963,-3.4985,0;-4.3211,-4.5085,0;-6.9104,-6.0236,0;-1.7368,-1.9947,0;-6.0781,-1.5085,0;-5.5613,3.5361,0;-5.0973,4.968,0;.4316,1.2558,0;-4.5554,2.4237,0;-.8749,2.0102,0;-3.6246,5.2879,0;-3.0337,-1.751,0;-5.6308,-3.2629,0;.433,-.2501,0;1.2207,-3.7663,0;.4324,-5.1438,0;-1.3166,2.9489,0;-1.9203,5.1639,0;-1.1112,4.5762,0;-1.2219,5.2746,0;-1.155,-5.5329,0;-1.8295,-4.7946,0;-1.8614,-5.501,0;-3.6996,-5.4379,0;-3.2047,-4.569,0;-3.0177,-5.251,0;-5.9738,-6.6342,0;-6.8369,-7.1393,0;-6.1528,-7.3183,0;-7.521,-6.9602,0;-8.205,-6.7812,0;-8.026,-6.0971,0;-7.1939,-1.5803,0;-6.6901,-2.4442,0;-7.3739,-2.2641,0;-5.4367,-4.582,0;-4.9317,-5.4451,0;-5.7948,-5.9502,0;-6.2998,-5.0871,0;-4.7735,-.254,0;-2.5941,-3.9985,0;-7.1629,-5.5921,0;

Duplicates CHEMBL5185772_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p7.sdf

Formula	C₃₃H₃₇N₁₀O₂
MW	605.72
InChIKey	WWMAJBYMLHNJRL-DUKWKGTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.67
logP	3.6482
PSA	119.46
MR	179.606
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.67195
PM7_Total_Energy_ev	-6996.11599
PM7_Electronic_Energy_ev	-80336.05161
PM7_Dipole_Debye	16.76296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.245
PM7_LUMO_Energy_ev	-3.07
PM7_COSMO_Area_square_ang	557.09
PM7_COSMO_Volue_cubic_ang	735.93
PM7_Electron_Affinity_ev	3.07
PM7_Ionization_Energy_ev	10.245
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-6.6575
PM7_Electronigativity_ev	6.6575
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	6.1773249128919865
OPENEYE_Name	2-[5-methoxy-~{N}-methyl-2-[(1-methylimidazole-2-carbonyl)amino]-4-[[4-(1-methylindol-3-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2C)c3c4cccnc4nc(n3)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)c6nccn6C
Canonical_SMILES	COc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nc2ncccc2c(n1)c1cn(c2c1cccc2)C)NC(=O)c1nccn1C
InChI	1/C33H36N10O2/c1-40(2)16-17-41(3)27-19-28(45-6)25(18-24(27)36-32(44)31-35-14-15-42(31)4)37-33-38-29(22-11-9-13-34-30(22)39-33)23-20-43(5)26-12-8-7-10-21(23)26/h7-15,18-20H,16-17H2,1-6H3,(H,36,44)(H,34,37,38,39)/p+1/fC33H37N10O2/h36-37,40H/q+1
InChI_3D	1S/C33H36N10O2/c1-40(2)16-17-41(3)27-19-28(45-6)25(18-24(27)36-32(44)31-35-14-15-42(31)4)37-33-38-29(22-11-9-13-34-30(22)39-33)23-20-43(5)26-12-8-7-10-21(23)26/h7-15,18-20H,16-17H2,1-6H3,(H,36,44)(H,34,37,38,39)/p+1
AuxInfo	1/1/N:29,30,28,27,26,31,1,2,3,4,5,6,9,10,11,33,32,7,8,12,13,14,15,17,18,16,19,20,21,22,23,25,24,34,35,41,40,36,37,43,42,39,38,44,45/E:(1,2)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;;d10;;d4;s5;d12s13;d6s13;d7;s7;d8s17;s8d18;d14s15;s14;;;s23;;;;;;;;s32;d9s22;s10d23;s21d24;d22s24;s12s16s26;s11s23s27;s18s24;s17s25;s19s28s32;s29s30s33;d25;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s40;s41;s43;/rC:-5.0723,3.6408,0;-4.7616,4.5974,0;-.0013,1.0057,0;-4.4006,2.8992,0;-.8736,1.5102,0;-3.7791,4.8124,0;-3.466,-2.0022,0;-5.1996,-3.0098,0;;.7237,-3.8207,0;.2263,-4.6883,0;-1.7921,3.1033,0;-3.4217,3.1033,0;-1.739,1.0035,0;-2.6069,2.5113,0;-3.1105,4.061,0;-3.4645,-3.0022,0;-4.3387,-1.5034,0;-4.3269,-3.5086,0;-5.2099,-2.0047,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-.8643,-3.4909,0;-3.4748,-.0022,0;-1.7325,-2.9947,0;-1.5157,4.87,0;-1.4922,-5.1637,0;-3.4522,-5.0035,0;-6.4053,-6.8867,0;-7.7735,-6.5287,0;-6.942,-2.0122,0;-5.1842,-5.0136,0;-6.0473,-5.5186,0;-.871,-.5011,0;.0494,-3.0804,0;-3.4748,1.0035,0;-2.6069,-.5,0;-2.1035,4.061,0;-.754,-4.4893,0;-4.3401,-.5034,0;-2.5963,-3.4985,0;-4.3211,-4.5085,0;-6.9104,-6.0236,0;-1.7368,-1.9947,0;-6.0781,-1.5085,0;-5.5613,3.5361,0;-5.0973,4.968,0;.4316,1.2558,0;-4.5554,2.4237,0;-.8749,2.0102,0;-3.6246,5.2879,0;-3.0337,-1.751,0;-5.6308,-3.2629,0;.433,-.2501,0;1.2207,-3.7663,0;.4324,-5.1438,0;-1.3166,2.9489,0;-1.9203,5.1639,0;-1.1112,4.5762,0;-1.2219,5.2746,0;-1.155,-5.5329,0;-1.8295,-4.7946,0;-1.8614,-5.501,0;-3.6996,-5.4379,0;-3.2047,-4.569,0;-3.0177,-5.251,0;-5.9738,-6.6342,0;-6.8369,-7.1393,0;-6.1528,-7.3183,0;-7.521,-6.9602,0;-8.205,-6.7812,0;-8.026,-6.0971,0;-7.1939,-1.5803,0;-6.6901,-2.4442,0;-7.3739,-2.2641,0;-5.4367,-4.582,0;-4.9317,-5.4451,0;-5.7948,-5.9502,0;-6.2998,-5.0871,0;-4.7735,-.254,0;-2.5941,-3.9985,0;-7.1629,-5.5921,0;
Duplicates	CHEMBL5185772_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p7.sdf