CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189374_p0 (2531435)

Formula C₃₀H₃₅N₉O

MW 537.67

InChIKey LTYSBFHPZOPASG-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 81

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.94

logP 4.279

PSA 90.37

MR 169.544

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.3236

PM7_Total_Energy_ev -6125.2028

PM7_Electronic_Energy_ev -61359.86793

PM7_Dipole_Debye 5.72977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.668

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 544.02

PM7_COSMO_Volue_cubic_ang 644.15

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 7.668

PM7_Energy_Gap_ev 6.69

PM7_Global_Hardness_ev 3.345

PM7_Global_Softness_ev 0.29895366218236175

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -0.83625

PM7_Electrophilicity_ev 2.793472197309417

OPENEYE_Name 4-(benzimidazol-1-yl)-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-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)N7CCN(CC7)C

Canonical_SMILES COc1cc(ccc1Nc1nc2[nH]ccc2c(n1)n1cnc2c1cccc2)N1CCC(CC1)N1CCN(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)/f/h31,33H

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)

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:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.235,2.7127,0;-3.6007,4.4087,0;-2.2524,2.9246,0;-2.6181,4.6206,0;-5.4886,5.2707,0;-6.297,3.7358,0;-6.3779,5.7391,0;-7.1863,4.2041,0;-3.9042,3.4559,0;-8.1159,5.6741,0;-.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;-5.4525,4.2713,0;-7.2311,5.2081,0;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;-3.6587,2.4473,0;-3.0467,2.2495,0;-3.6201,4.9084,0;-4.0962,4.4759,0;-2.2344,2.425,0;-1.7573,2.8546,0;-2.1959,4.8885,0;-2.8077,5.0833,0;-4.9933,5.2021,0;-5.3355,5.7467,0;-6.6029,3.3403,0;-5.9603,3.3661,0;-6.0709,6.1337,0;-6.7125,6.1106,0;-7.682,4.2699,0;-7.338,3.7277,0;-4.2112,3.0612,0;-7.8829,6.1165,0;-8.3489,5.2317,0;-8.5583,5.9071,0;.3377,7.292,0;-.4044,6.6217,0;-.3684,7.3279,0;5.5976,3.845,0;2.1323,5.1951,0;

Duplicates CHEMBL5189374_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p0.sdf

Formula	C₃₀H₃₅N₉O
MW	537.67
InChIKey	LTYSBFHPZOPASG-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	81
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.94
logP	4.279
PSA	90.37
MR	169.544
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.3236
PM7_Total_Energy_ev	-6125.2028
PM7_Electronic_Energy_ev	-61359.86793
PM7_Dipole_Debye	5.72977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.668
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	544.02
PM7_COSMO_Volue_cubic_ang	644.15
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	7.668
PM7_Energy_Gap_ev	6.69
PM7_Global_Hardness_ev	3.345
PM7_Global_Softness_ev	0.29895366218236175
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-0.83625
PM7_Electrophilicity_ev	2.793472197309417
OPENEYE_Name	4-(benzimidazol-1-yl)-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-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)N7CCN(CC7)C
Canonical_SMILES	COc1cc(ccc1Nc1nc2[nH]ccc2c(n1)n1cnc2c1cccc2)N1CCC(CC1)N1CCN(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)/f/h31,33H
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)
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:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.235,2.7127,0;-3.6007,4.4087,0;-2.2524,2.9246,0;-2.6181,4.6206,0;-5.4886,5.2707,0;-6.297,3.7358,0;-6.3779,5.7391,0;-7.1863,4.2041,0;-3.9042,3.4559,0;-8.1159,5.6741,0;-.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;-5.4525,4.2713,0;-7.2311,5.2081,0;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;-3.6587,2.4473,0;-3.0467,2.2495,0;-3.6201,4.9084,0;-4.0962,4.4759,0;-2.2344,2.425,0;-1.7573,2.8546,0;-2.1959,4.8885,0;-2.8077,5.0833,0;-4.9933,5.2021,0;-5.3355,5.7467,0;-6.6029,3.3403,0;-5.9603,3.3661,0;-6.0709,6.1337,0;-6.7125,6.1106,0;-7.682,4.2699,0;-7.338,3.7277,0;-4.2112,3.0612,0;-7.8829,6.1165,0;-8.3489,5.2317,0;-8.5583,5.9071,0;.3377,7.292,0;-.4044,6.6217,0;-.3684,7.3279,0;5.5976,3.845,0;2.1323,5.1951,0;
Duplicates	CHEMBL5189374_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189374_p0.sdf