CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194099_p7 (2536674)

Formula C₃₅H₄₇N₈O₂

MW 611.81

InChIKey NQJYZEKJRPZHJI-OKVZLOLGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.03

logP 5.4517

PSA 100.78

MR 187.092

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.15763

PM7_Total_Energy_ev -7005.51877

PM7_Electronic_Energy_ev -82315.03003

PM7_Dipole_Debye 26.84426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 598.11

PM7_COSMO_Volue_cubic_ang 792.91

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 5.625

PM7_Global_Hardness_ev 2.8125

PM7_Global_Softness_ev 0.35555555555555557

PM7_Chemical_Potential_ev -6.6405

PM7_Electronigativity_ev 6.6405

PM7_Back_Donation_Energy_ev -0.703125

PM7_Electrophilicity_ev 7.8393316

OPENEYE_Name 2-[4-[[7-cyclopentyl-6-[(3,5-dimethylanilino)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium

SMILES c1c2cnc(nc2n(c1CNc3cc(cc(c3)C)C)C4CCCC4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)CNc2cc(C)cc(c2)C)c(cc1N(CC[NH+](C)C)C)OC

InChI 1/C35H46N8O2/c1-8-33(44)38-29-19-30(32(45-7)20-31(29)42(6)14-13-41(4)5)39-35-37-21-25-18-28(22-36-26-16-23(2)15-24(3)17-26)43(34(25)40-35)27-11-9-10-12-27/h8,15-21,27,36H,1,9-14,22H2,2-7H3,(H,38,44)(H,37,39,40)/p+1/fC35H47N8O2/h38-39,41H/q+1

InChI_3D 1S/C35H46N8O2/c1-8-33(44)38-29-19-30(32(45-7)20-31(29)42(6)14-13-41(4)5)39-35-37-21-25-18-28(22-36-26-16-23(2)15-24(3)17-26)43(34(25)40-35)27-11-9-10-12-27/h8,15-21,27,36H,1,9-14,22H2,2-7H3,(H,38,44)(H,37,39,40)/p+1

AuxInfo 1/1/N:19,27,28,30,31,29,32,20,22,23,24,25,35,34,2,3,4,1,5,6,7,33,9,10,8,11,26,16,12,13,14,15,21,17,18,41,36,40,39,37,43,42,38,44,45/E:(2,3)(4,5)(9,10)(11,12)(16,17)(23,24)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1d7;d2s3;s2d4;d3s4;d5;s5;d6s12;s6d13;d1;s8;;;d19;s20;;s22;s22;s23;s24s25;s9;s10;;;;;s16;;s34;s7d18;d17s18;s16s17s26;s13s18;s12s21;s11s33;s14s29s34;s30s31s35;d21;s15s32;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;s43;/rC:;4.1989,1.6908,0;3.3314,.1881,0;2.4638,1.6906,0;-4.4243,-.314,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;4.2019,.6908,0;3.3343,2.1933,0;2.4579,.6855,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;-5.2941,-1.8256,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-3.5532,3.9321,0;-4.42,3.4335,0;-4.4215,2.4335,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;.5407,-3.2938,0;5.0687,.1921,0;3.3357,3.1933,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;-6.1636,-4.0742,0;1.592,-.8145,0;-7.8913,-.3061,0;-8.7589,-.8035,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;-5.2883,1.9348,0;1.5919,.1855,0;-7.0238,.1913,0;-9.6264,-1.3009,0;-3.5563,1.9321,0;-5.2968,-3.5756,0;.1545,.4755,0;4.6319,1.9408,0;3.3329,-.3119,0;2.0315,1.9419,0;-3.9913,-.0641,0;-6.595,-1.5646,0;-1.8258,.6969,0;-3.5524,4.4321,0;-3.1205,3.6815,0;-4.8526,3.6841,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;.9971,-3.0895,0;5.318,.6255,0;4.8193,-.2413,0;5.5021,-.0573,0;2.8357,3.194,0;3.8357,3.1926,0;3.3364,3.6933,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.0193,1.6912,0;-8.6952,-1.9198,0;-9.5627,-2.4172,0;-8.8803,-2.6022,0;-10.2452,-2.2321,0;-10.7426,-1.3646,0;-10.9277,-2.047,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;1.592,-1.3145,0;2.092,-.8145,0;-8.14,.1276,0;-7.6426,-.7399,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;-3.5584,-2.318,0;-5.7209,2.1855,0;1.1589,.4354,0;-9.8751,-.8672,0;

Duplicates CHEMBL5194099_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194099_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194099_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194099_p7.sdf

Formula	C₃₅H₄₇N₈O₂
MW	611.81
InChIKey	NQJYZEKJRPZHJI-OKVZLOLGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.03
logP	5.4517
PSA	100.78
MR	187.092
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.15763
PM7_Total_Energy_ev	-7005.51877
PM7_Electronic_Energy_ev	-82315.03003
PM7_Dipole_Debye	26.84426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	598.11
PM7_COSMO_Volue_cubic_ang	792.91
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	5.625
PM7_Global_Hardness_ev	2.8125
PM7_Global_Softness_ev	0.35555555555555557
PM7_Chemical_Potential_ev	-6.6405
PM7_Electronigativity_ev	6.6405
PM7_Back_Donation_Energy_ev	-0.703125
PM7_Electrophilicity_ev	7.8393316
OPENEYE_Name	2-[4-[[7-cyclopentyl-6-[(3,5-dimethylanilino)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1c2cnc(nc2n(c1CNc3cc(cc(c3)C)C)C4CCCC4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)CNc2cc(C)cc(c2)C)c(cc1N(CC[NH+](C)C)C)OC
InChI	1/C35H46N8O2/c1-8-33(44)38-29-19-30(32(45-7)20-31(29)42(6)14-13-41(4)5)39-35-37-21-25-18-28(22-36-26-16-23(2)15-24(3)17-26)43(34(25)40-35)27-11-9-10-12-27/h8,15-21,27,36H,1,9-14,22H2,2-7H3,(H,38,44)(H,37,39,40)/p+1/fC35H47N8O2/h38-39,41H/q+1
InChI_3D	1S/C35H46N8O2/c1-8-33(44)38-29-19-30(32(45-7)20-31(29)42(6)14-13-41(4)5)39-35-37-21-25-18-28(22-36-26-16-23(2)15-24(3)17-26)43(34(25)40-35)27-11-9-10-12-27/h8,15-21,27,36H,1,9-14,22H2,2-7H3,(H,38,44)(H,37,39,40)/p+1
AuxInfo	1/1/N:19,27,28,30,31,29,32,20,22,23,24,25,35,34,2,3,4,1,5,6,7,33,9,10,8,11,26,16,12,13,14,15,21,17,18,41,36,40,39,37,43,42,38,44,45/E:(2,3)(4,5)(9,10)(11,12)(16,17)(23,24)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1d7;d2s3;s2d4;d3s4;d5;s5;d6s12;s6d13;d1;s8;;;d19;s20;;s22;s22;s23;s24s25;s9;s10;;;;;s16;;s34;s7d18;d17s18;s16s17s26;s13s18;s12s21;s11s33;s14s29s34;s30s31s35;d21;s15s32;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;s43;/rC:;4.1989,1.6908,0;3.3314,.1881,0;2.4638,1.6906,0;-4.4243,-.314,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;4.2019,.6908,0;3.3343,2.1933,0;2.4579,.6855,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;-5.2941,-1.8256,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;-3.5532,3.9321,0;-4.42,3.4335,0;-4.4215,2.4335,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;.5407,-3.2938,0;5.0687,.1921,0;3.3357,3.1933,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;-6.1636,-4.0742,0;1.592,-.8145,0;-7.8913,-.3061,0;-8.7589,-.8035,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;-5.2883,1.9348,0;1.5919,.1855,0;-7.0238,.1913,0;-9.6264,-1.3009,0;-3.5563,1.9321,0;-5.2968,-3.5756,0;.1545,.4755,0;4.6319,1.9408,0;3.3329,-.3119,0;2.0315,1.9419,0;-3.9913,-.0641,0;-6.595,-1.5646,0;-1.8258,.6969,0;-3.5524,4.4321,0;-3.1205,3.6815,0;-4.8526,3.6841,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;.9971,-3.0895,0;5.318,.6255,0;4.8193,-.2413,0;5.5021,-.0573,0;2.8357,3.194,0;3.8357,3.1926,0;3.3364,3.6933,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.0193,1.6912,0;-8.6952,-1.9198,0;-9.5627,-2.4172,0;-8.8803,-2.6022,0;-10.2452,-2.2321,0;-10.7426,-1.3646,0;-10.9277,-2.047,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;1.592,-1.3145,0;2.092,-.8145,0;-8.14,.1276,0;-7.6426,-.7399,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;-3.5584,-2.318,0;-5.7209,2.1855,0;1.1589,.4354,0;-9.8751,-.8672,0;
Duplicates	CHEMBL5194099_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194099_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194099_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194099_p7.sdf