CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189374_p7 (2531436)

Formula C₃₀H₃₆N₉O

MW 538.67

InChIKey LTYSBFHPZOPASG-VLNWRAEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.94

logP 4.4932

PSA 91.57

MR 170.507

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.36481

PM7_Total_Energy_ev -6132.31679

PM7_Electronic_Energy_ev -61930.92312

PM7_Dipole_Debye 43.82054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 546.79

PM7_COSMO_Volue_cubic_ang 655.41

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 5.366

PM7_Global_Hardness_ev 2.683

PM7_Global_Softness_ev 0.37271710771524413

PM7_Chemical_Potential_ev -6.64

PM7_Electronigativity_ev 6.64

PM7_Back_Donation_Energy_ev -0.67075

PM7_Electrophilicity_ev 8.216474096161013

OPENEYE_Name 4-(benzimidazol-1-yl)-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine

SMILES c1ccc2c(c1)ncn2c3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CCC(CC6)N7CC[NH+](CC7)C

Canonical_SMILES COc1cc(ccc1Nc1nc2[nH]ccc2c(n1)n1cnc2c1cccc2)N1CCC(CC1)N1CC[N@H+](CC1)C

InChI 1/C30H35N9O/c1-36-15-17-38(18-16-36)21-10-13-37(14-11-21)22-7-8-25(27(19-22)40-2)33-30-34-28-23(9-12-31-28)29(35-30)39-20-32-24-5-3-4-6-26(24)39/h3-9,12,19-21H,10-11,13-18H2,1-2H3,(H2,31,33,34,35)/p+1/fC30H36N9O/h31,33,36H/q+1

InChI_3D 1S/C30H35N9O/c1-36-15-17-38(18-16-36)21-10-13-37(14-11-21)22-7-8-25(27(19-22)40-2)33-30-34-28-23(9-12-31-28)29(35-30)39-20-32-24-5-3-4-6-26(24)39/h3-9,12,19-21H,10-11,13-18H2,1-2H3,(H2,31,33,34,35)/p+1

AuxInfo 1/1/N:29,30,1,2,3,4,5,6,7,20,21,9,22,23,26,27,24,25,8,10,28,14,11,12,15,13,16,17,18,19,34,31,39,32,33,38,36,37,35,40/E:(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;;s7;d3;d4s12;s5d8;s6;s8d15;d11;s11;;;;s20;s21;;;s24;s25;s20s21;;;d10s12;s17d19;d18s19;s9s17;s10s13s18;s14s22s23;s24s25s28;s26s27s29;s15s19;s16s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s34;s39;s38;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;-.289,3.3503,0;.6895,3.5568,0;4.8001,1.8908,0;-.6522,5.0469,0;5.6149,2.4826,0;3.2858,.5022,0;3.9853,2.4826,0;1.736,-.0013,0;1.736,1.0058,0;-.9614,4.0905,0;.9986,4.5133,0;.3294,5.2632,0;4.2966,3.4404,0;3.0029,2.2678,0;2.6452,3.9757,0;-3.6007,4.4087,0;-3.235,2.7127,0;-2.6181,4.6206,0;-2.2524,2.9246,0;-4.5998,1.1493,0;-5.969,2.2146,0;-5.217,.356,0;-6.5862,1.4214,0;-3.9042,3.4559,0;-6.1453,-1.2605,0;-.0333,6.9569,0;2.6938,-.3126,0;3.6245,4.181,0;2.3343,3.0191,0;5.3037,3.4405,0;2.6938,1.3168,0;-1.939,3.8797,0;-4.9788,2.0747,0;-6.2133,.4882,0;1.9771,4.7198,0;.6369,6.2147,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;-.4428,2.8745,0;1.0241,3.1853,0;4.8001,1.3908,0;-.9885,5.417,0;6.0904,2.3281,0;3.7858,.5022,0;-4.0962,4.4759,0;-3.6201,4.9084,0;-3.0467,2.2495,0;-3.6587,2.4473,0;-2.8077,5.0833,0;-2.1959,4.8885,0;-1.7573,2.8546,0;-2.2344,2.425,0;-4.1768,1.4159,0;-4.2642,.7787,0;-6.4107,2.4489,0;-5.8145,2.6902,0;-4.7746,.123,0;-5.3688,-.1204,0;-7.0107,1.1572,0;-6.9208,1.7929,0;-4.3466,3.6889,0;-5.6457,-1.2411,0;-6.645,-1.2799,0;-6.1259,-1.7601,0;.3377,7.292,0;-.4044,6.6217,0;-.3684,7.3279,0;5.5976,3.845,0;2.1323,5.1951,0;-6.7023,.3842,0;

Duplicates CHEMBL5189374_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p7.sdf

Formula	C₃₀H₃₆N₉O
MW	538.67
InChIKey	LTYSBFHPZOPASG-VLNWRAEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.94
logP	4.4932
PSA	91.57
MR	170.507
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.36481
PM7_Total_Energy_ev	-6132.31679
PM7_Electronic_Energy_ev	-61930.92312
PM7_Dipole_Debye	43.82054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	546.79
PM7_COSMO_Volue_cubic_ang	655.41
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	5.366
PM7_Global_Hardness_ev	2.683
PM7_Global_Softness_ev	0.37271710771524413
PM7_Chemical_Potential_ev	-6.64
PM7_Electronigativity_ev	6.64
PM7_Back_Donation_Energy_ev	-0.67075
PM7_Electrophilicity_ev	8.216474096161013
OPENEYE_Name	4-(benzimidazol-1-yl)-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine
SMILES	c1ccc2c(c1)ncn2c3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CCC(CC6)N7CC[NH+](CC7)C
Canonical_SMILES	COc1cc(ccc1Nc1nc2[nH]ccc2c(n1)n1cnc2c1cccc2)N1CCC(CC1)N1CC[N@H+](CC1)C
InChI	1/C30H35N9O/c1-36-15-17-38(18-16-36)21-10-13-37(14-11-21)22-7-8-25(27(19-22)40-2)33-30-34-28-23(9-12-31-28)29(35-30)39-20-32-24-5-3-4-6-26(24)39/h3-9,12,19-21H,10-11,13-18H2,1-2H3,(H2,31,33,34,35)/p+1/fC30H36N9O/h31,33,36H/q+1
InChI_3D	1S/C30H35N9O/c1-36-15-17-38(18-16-36)21-10-13-37(14-11-21)22-7-8-25(27(19-22)40-2)33-30-34-28-23(9-12-31-28)29(35-30)39-20-32-24-5-3-4-6-26(24)39/h3-9,12,19-21H,10-11,13-18H2,1-2H3,(H2,31,33,34,35)/p+1
AuxInfo	1/1/N:29,30,1,2,3,4,5,6,7,20,21,9,22,23,26,27,24,25,8,10,28,14,11,12,15,13,16,17,18,19,34,31,39,32,33,38,36,37,35,40/E:(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;;s7;d3;d4s12;s5d8;s6;s8d15;d11;s11;;;;s20;s21;;;s24;s25;s20s21;;;d10s12;s17d19;d18s19;s9s17;s10s13s18;s14s22s23;s24s25s28;s26s27s29;s15s19;s16s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s34;s39;s38;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;-.289,3.3503,0;.6895,3.5568,0;4.8001,1.8908,0;-.6522,5.0469,0;5.6149,2.4826,0;3.2858,.5022,0;3.9853,2.4826,0;1.736,-.0013,0;1.736,1.0058,0;-.9614,4.0905,0;.9986,4.5133,0;.3294,5.2632,0;4.2966,3.4404,0;3.0029,2.2678,0;2.6452,3.9757,0;-3.6007,4.4087,0;-3.235,2.7127,0;-2.6181,4.6206,0;-2.2524,2.9246,0;-4.5998,1.1493,0;-5.969,2.2146,0;-5.217,.356,0;-6.5862,1.4214,0;-3.9042,3.4559,0;-6.1453,-1.2605,0;-.0333,6.9569,0;2.6938,-.3126,0;3.6245,4.181,0;2.3343,3.0191,0;5.3037,3.4405,0;2.6938,1.3168,0;-1.939,3.8797,0;-4.9788,2.0747,0;-6.2133,.4882,0;1.9771,4.7198,0;.6369,6.2147,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;-.4428,2.8745,0;1.0241,3.1853,0;4.8001,1.3908,0;-.9885,5.417,0;6.0904,2.3281,0;3.7858,.5022,0;-4.0962,4.4759,0;-3.6201,4.9084,0;-3.0467,2.2495,0;-3.6587,2.4473,0;-2.8077,5.0833,0;-2.1959,4.8885,0;-1.7573,2.8546,0;-2.2344,2.425,0;-4.1768,1.4159,0;-4.2642,.7787,0;-6.4107,2.4489,0;-5.8145,2.6902,0;-4.7746,.123,0;-5.3688,-.1204,0;-7.0107,1.1572,0;-6.9208,1.7929,0;-4.3466,3.6889,0;-5.6457,-1.2411,0;-6.645,-1.2799,0;-6.1259,-1.7601,0;.3377,7.292,0;-.4044,6.6217,0;-.3684,7.3279,0;5.5976,3.845,0;2.1323,5.1951,0;-6.7023,.3842,0;
Duplicates	CHEMBL5189374_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p7.sdf