CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189183_p7 (2531236)

Formula C₃₃H₃₅N₁₀O₂

MW 603.71

InChIKey HEHQNVFXABRSAI-BUWBDKMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.22

logP 3.7047

PSA 127.42

MR 178.149

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 260.89454

PM7_Total_Energy_ev -6968.83624

PM7_Electronic_Energy_ev -80220.25296

PM7_Dipole_Debye 17.02684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.266

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 537.4

PM7_COSMO_Volue_cubic_ang 725.74

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 10.266

PM7_Energy_Gap_ev 6.628

PM7_Global_Hardness_ev 3.314

PM7_Global_Softness_ev 0.30175015087507545

PM7_Chemical_Potential_ev -6.952

PM7_Electronigativity_ev 6.952

PM7_Back_Donation_Energy_ev -0.8285

PM7_Electrophilicity_ev 7.291838261919131

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

SMILES c1ccc2c(c1)c(cn2C)c3c4cccnc4nc(n3)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)c6ccncn6

Canonical_SMILES COc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nc2ncccc2c(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccncn1

InChI 1/C33H34N10O2/c1-41(2)15-16-42(3)28-18-29(45-5)26(17-25(28)37-32(44)24-12-14-34-20-36-24)38-33-39-30(22-10-8-13-35-31(22)40-33)23-19-43(4)27-11-7-6-9-21(23)27/h6-14,17-20H,15-16H2,1-5H3,(H,37,44)(H,35,38,39,40)/p+1/fC33H35N10O2/h37-38,41H/q+1

InChI_3D 1S/C33H34N10O2/c1-41(2)15-16-42(3)28-18-29(45-5)26(17-25(28)37-32(44)24-12-14-34-20-36-24)38-33-39-30(22-10-8-13-35-31(22)40-33)23-19-43(4)27-11-7-6-9-21(23)27/h6-14,17-20H,15-16H2,1-5H3,(H,37,44)(H,35,38,39,40)/p+1

AuxInfo 1/1/N:29,30,28,27,31,1,2,3,4,5,6,7,10,11,33,32,8,9,12,13,14,15,16,23,18,19,17,20,21,22,24,26,25,34,35,36,41,40,37,38,43,42,39,44,45/E:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;;s3;d7;;;d4;s5;d12s14;d6s14;d8;s8;d9s18;s9d19;d15s16;s7;s15;;s23;;;;;;;s32;s11d13;d10s24;s13d23;s22d25;d24s25;s12s17s27;s19s25;s18s26;s20s28s32;s29s30s33;d26;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s40;s41;s43;/rC:-5.0723,4.3908,0;-4.7616,5.3474,0;-.0013,1.0057,0;-4.4006,3.6492,0;-.8736,1.5102,0;-3.7791,5.5624,0;-10.605,-3.3995,0;-7.3742,-.5129,0;-7.3799,1.4922,0;;-11.4733,-3.9059,0;-1.7921,3.8533,0;-12.3472,-2.4073,0;-3.4217,3.8533,0;-1.739,1.0035,0;-2.6069,3.2613,0;-3.1105,4.811,0;-8.241,-.0142,0;-6.5059,-.0065,0;-8.2483,.9858,0;-6.5043,.9986,0;-2.6069,1.5113,0;-10.6122,-2.3996,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-9.7483,-1.8958,0;-1.5157,5.62,0;-9.9803,.9758,0;-10.1346,4.4749,0;-9.1405,5.4807,0;-4.7723,1.0062,0;-9.123,2.4808,0;-9.1288,3.4808,0;-12.3486,-3.4123,0;-.871,-.5011,0;-11.479,-1.9009,0;-3.4748,1.0035,0;-2.6069,-.5,0;-2.1035,4.811,0;-4.9891,-.8794,0;-9.7527,-.8958,0;-9.1172,1.4808,0;-9.1347,4.4807,0;-8.8801,-2.392,0;-5.6405,1.5024,0;-5.5613,4.2861,0;-5.0973,5.718,0;.4316,1.2558,0;-4.5554,3.1737,0;-.8749,2.0102,0;-3.6246,6.0379,0;-10.1706,-3.647,0;-7.3727,-1.0129,0;-7.3836,1.9922,0;.433,-.2501,0;-11.4696,-4.4059,0;-1.3166,3.6989,0;-12.7806,-2.1579,0;-1.9203,5.9139,0;-1.1112,5.3262,0;-1.2219,6.0246,0;-9.7278,.5442,0;-10.2328,1.4073,0;-10.4118,.7232,0;-10.1317,3.9749,0;-10.1376,4.9749,0;-10.6346,4.472,0;-9.6405,5.4778,0;-8.6405,5.4836,0;-9.1434,5.9807,0;-5.0204,.5721,0;-4.3382,.7581,0;-4.5242,1.4403,0;-8.623,2.4837,0;-9.623,2.4779,0;-9.6288,3.4778,0;-8.6288,3.4837,0;-4.9884,-1.3794,0;-10.1868,-.6477,0;-8.6347,4.4836,0;

Duplicates CHEMBL5189183_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p7.sdf

Formula	C₃₃H₃₅N₁₀O₂
MW	603.71
InChIKey	HEHQNVFXABRSAI-BUWBDKMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.22
logP	3.7047
PSA	127.42
MR	178.149
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	260.89454
PM7_Total_Energy_ev	-6968.83624
PM7_Electronic_Energy_ev	-80220.25296
PM7_Dipole_Debye	17.02684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.266
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	537.4
PM7_COSMO_Volue_cubic_ang	725.74
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	10.266
PM7_Energy_Gap_ev	6.628
PM7_Global_Hardness_ev	3.314
PM7_Global_Softness_ev	0.30175015087507545
PM7_Chemical_Potential_ev	-6.952
PM7_Electronigativity_ev	6.952
PM7_Back_Donation_Energy_ev	-0.8285
PM7_Electrophilicity_ev	7.291838261919131
OPENEYE_Name	2-[5-methoxy-~{N}-methyl-4-[[4-(1-methylindol-3-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]-2-(pyrimidine-4-carbonylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2C)c3c4cccnc4nc(n3)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)c6ccncn6
Canonical_SMILES	COc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nc2ncccc2c(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccncn1
InChI	1/C33H34N10O2/c1-41(2)15-16-42(3)28-18-29(45-5)26(17-25(28)37-32(44)24-12-14-34-20-36-24)38-33-39-30(22-10-8-13-35-31(22)40-33)23-19-43(4)27-11-7-6-9-21(23)27/h6-14,17-20H,15-16H2,1-5H3,(H,37,44)(H,35,38,39,40)/p+1/fC33H35N10O2/h37-38,41H/q+1
InChI_3D	1S/C33H34N10O2/c1-41(2)15-16-42(3)28-18-29(45-5)26(17-25(28)37-32(44)24-12-14-34-20-36-24)38-33-39-30(22-10-8-13-35-31(22)40-33)23-19-43(4)27-11-7-6-9-21(23)27/h6-14,17-20H,15-16H2,1-5H3,(H,37,44)(H,35,38,39,40)/p+1
AuxInfo	1/1/N:29,30,28,27,31,1,2,3,4,5,6,7,10,11,33,32,8,9,12,13,14,15,16,23,18,19,17,20,21,22,24,26,25,34,35,36,41,40,37,38,43,42,39,44,45/E:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;;s3;d7;;;d4;s5;d12s14;d6s14;d8;s8;d9s18;s9d19;d15s16;s7;s15;;s23;;;;;;;s32;s11d13;d10s24;s13d23;s22d25;d24s25;s12s17s27;s19s25;s18s26;s20s28s32;s29s30s33;d26;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s40;s41;s43;/rC:-5.0723,4.3908,0;-4.7616,5.3474,0;-.0013,1.0057,0;-4.4006,3.6492,0;-.8736,1.5102,0;-3.7791,5.5624,0;-10.605,-3.3995,0;-7.3742,-.5129,0;-7.3799,1.4922,0;;-11.4733,-3.9059,0;-1.7921,3.8533,0;-12.3472,-2.4073,0;-3.4217,3.8533,0;-1.739,1.0035,0;-2.6069,3.2613,0;-3.1105,4.811,0;-8.241,-.0142,0;-6.5059,-.0065,0;-8.2483,.9858,0;-6.5043,.9986,0;-2.6069,1.5113,0;-10.6122,-2.3996,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-9.7483,-1.8958,0;-1.5157,5.62,0;-9.9803,.9758,0;-10.1346,4.4749,0;-9.1405,5.4807,0;-4.7723,1.0062,0;-9.123,2.4808,0;-9.1288,3.4808,0;-12.3486,-3.4123,0;-.871,-.5011,0;-11.479,-1.9009,0;-3.4748,1.0035,0;-2.6069,-.5,0;-2.1035,4.811,0;-4.9891,-.8794,0;-9.7527,-.8958,0;-9.1172,1.4808,0;-9.1347,4.4807,0;-8.8801,-2.392,0;-5.6405,1.5024,0;-5.5613,4.2861,0;-5.0973,5.718,0;.4316,1.2558,0;-4.5554,3.1737,0;-.8749,2.0102,0;-3.6246,6.0379,0;-10.1706,-3.647,0;-7.3727,-1.0129,0;-7.3836,1.9922,0;.433,-.2501,0;-11.4696,-4.4059,0;-1.3166,3.6989,0;-12.7806,-2.1579,0;-1.9203,5.9139,0;-1.1112,5.3262,0;-1.2219,6.0246,0;-9.7278,.5442,0;-10.2328,1.4073,0;-10.4118,.7232,0;-10.1317,3.9749,0;-10.1376,4.9749,0;-10.6346,4.472,0;-9.6405,5.4778,0;-8.6405,5.4836,0;-9.1434,5.9807,0;-5.0204,.5721,0;-4.3382,.7581,0;-4.5242,1.4403,0;-8.623,2.4837,0;-9.623,2.4779,0;-9.6288,3.4778,0;-8.6288,3.4837,0;-4.9884,-1.3794,0;-10.1868,-.6477,0;-8.6347,4.4836,0;
Duplicates	CHEMBL5189183_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p7.sdf