CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186091_p7 (2527921)

Formula C₃₅H₃₉N₈O₄

MW 635.74

InChIKey PYIVUQPHLPLYDU-BLMLSXCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.89

logP 4.3578

PSA 127.08

MR 187.034

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.69925

PM7_Total_Energy_ev -7486.63013

PM7_Electronic_Energy_ev -83626.85736

PM7_Dipole_Debye 27.93446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.078

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 603.81

PM7_COSMO_Volue_cubic_ang 782.41

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 10.078

PM7_Energy_Gap_ev 6.242

PM7_Global_Hardness_ev 3.121

PM7_Global_Softness_ev 0.32041012495994875

PM7_Chemical_Potential_ev -6.957

PM7_Electronigativity_ev 6.957

PM7_Back_Donation_Energy_ev -0.78025

PM7_Electrophilicity_ev 7.753900833066325

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

SMILES c1ccc(cc1)n2c(cc3c2nc(nc3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)C=C)C(=O)Nc5cccc(c5)OC

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(c2ccccc2)c(c3)C(=O)Nc2cccc(c2)OC)c(cc1N(CC[NH+](C)C)C)OC

InChI 1/C35H38N8O4/c1-7-32(44)38-27-20-28(31(47-6)21-29(27)42(4)17-16-41(2)3)39-35-36-22-23-18-30(34(45)37-24-12-11-15-26(19-24)46-5)43(33(23)40-35)25-13-9-8-10-14-25/h7-15,18-22H,1,16-17H2,2-6H3,(H,37,45)(H,38,44)(H,36,39,40)/p+1/fC35H39N8O4/h37-39,41H/q+1

InChI_3D 1S/C35H38N8O4/c1-7-32(44)38-27-20-28(31(47-6)21-29(27)42(4)17-16-41(2)3)39-35-36-22-23-18-30(34(45)37-24-12-11-15-26(19-24)46-5)43(33(23)40-35)25-13-9-8-10-14-25/h7-15,18-22H,1,16-17H2,2-6H3,(H,37,45)(H,38,44)(H,36,39,40)/p+1

AuxInfo 1/1/N:25,30,31,29,32,33,26,1,2,3,4,7,5,6,8,35,34,9,11,10,12,13,14,16,15,20,17,18,19,22,21,28,23,27,24,36,40,41,39,37,43,42,38,45,44,46,47/E:(2,3)(9,10)(13,14)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;;;s9d13;d5s6;s7d11;d10;s10;d12s17;d8s11;s12d18;d9;s14;;;d25;s22;s26;;;;;;;s34;s13d24;d23s24;s15s22s23;s18s24;s16s27;s17s28;s19s29s34;s30s31s35;d27;d28;s20s32;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s39;s40;s41;s43;/rC:1.1619,-5.2058,0;.1831,-5.0007,0;1.8332,-4.4646,0;4.5932,.9213,0;-.1275,-4.0447,0;1.5226,-3.5086,0;3.5932,.9169,0;5.0971,.0516,0;;-4.4243,-.314,0;3.5959,-.8182,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;.5407,-3.2938,0;3.0919,.0516,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;4.601,-.8226,0;-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;1.592,-.8145,0;-4.4215,2.4335,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;6.1023,-1.6864,0;-6.1636,-4.0742,0;-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;2.0919,.0515,0;-5.2883,1.9348,0;-7.0238,.1913,0;-9.6264,-1.3009,0;2.0921,-1.6805,0;-3.5563,1.9321,0;5.1023,-1.6879,0;-5.2968,-3.5756,0;1.3163,-5.6813,0;-.151,-5.3727,0;2.3221,-4.5693,0;4.8419,1.3551,0;-.6169,-3.9421,0;1.8583,-3.138,0;3.3425,1.3496,0;5.5971,.0538,0;.1545,.4755,0;-3.9913,-.0641,0;3.3452,-1.2509,0;-6.595,-1.5646,0;-1.8258,.6969,0;-3.5524,4.4321,0;-3.1205,3.6815,0;-4.8526,3.6841,0;-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;6.1015,-1.1864,0;6.1031,-2.1864,0;6.6023,-1.6856,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;-8.14,.1276,0;-7.6426,-.7399,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7209,2.1855,0;-9.8751,-.8672,0;

Duplicates CHEMBL5186091_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186091_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186091_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186091_p7.sdf

Formula	C₃₅H₃₉N₈O₄
MW	635.74
InChIKey	PYIVUQPHLPLYDU-BLMLSXCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.89
logP	4.3578
PSA	127.08
MR	187.034
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.69925
PM7_Total_Energy_ev	-7486.63013
PM7_Electronic_Energy_ev	-83626.85736
PM7_Dipole_Debye	27.93446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.078
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	603.81
PM7_COSMO_Volue_cubic_ang	782.41
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	10.078
PM7_Energy_Gap_ev	6.242
PM7_Global_Hardness_ev	3.121
PM7_Global_Softness_ev	0.32041012495994875
PM7_Chemical_Potential_ev	-6.957
PM7_Electronigativity_ev	6.957
PM7_Back_Donation_Energy_ev	-0.78025
PM7_Electrophilicity_ev	7.753900833066325
OPENEYE_Name	2-[5-methoxy-4-[[6-[(3-methoxyphenyl)carbamoyl]-7-phenyl-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)n2c(cc3c2nc(nc3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)C=C)C(=O)Nc5cccc(c5)OC
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(c2ccccc2)c(c3)C(=O)Nc2cccc(c2)OC)c(cc1N(CC[NH+](C)C)C)OC
InChI	1/C35H38N8O4/c1-7-32(44)38-27-20-28(31(47-6)21-29(27)42(4)17-16-41(2)3)39-35-36-22-23-18-30(34(45)37-24-12-11-15-26(19-24)46-5)43(33(23)40-35)25-13-9-8-10-14-25/h7-15,18-22H,1,16-17H2,2-6H3,(H,37,45)(H,38,44)(H,36,39,40)/p+1/fC35H39N8O4/h37-39,41H/q+1
InChI_3D	1S/C35H38N8O4/c1-7-32(44)38-27-20-28(31(47-6)21-29(27)42(4)17-16-41(2)3)39-35-36-22-23-18-30(34(45)37-24-12-11-15-26(19-24)46-5)43(33(23)40-35)25-13-9-8-10-14-25/h7-15,18-22H,1,16-17H2,2-6H3,(H,37,45)(H,38,44)(H,36,39,40)/p+1
AuxInfo	1/1/N:25,30,31,29,32,33,26,1,2,3,4,7,5,6,8,35,34,9,11,10,12,13,14,16,15,20,17,18,19,22,21,28,23,27,24,36,40,41,39,37,43,42,38,45,44,46,47/E:(2,3)(9,10)(13,14)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;;;s9d13;d5s6;s7d11;d10;s10;d12s17;d8s11;s12d18;d9;s14;;;d25;s22;s26;;;;;;;s34;s13d24;d23s24;s15s22s23;s18s24;s16s27;s17s28;s19s29s34;s30s31s35;d27;d28;s20s32;s21s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s39;s40;s41;s43;/rC:1.1619,-5.2058,0;.1831,-5.0007,0;1.8332,-4.4646,0;4.5932,.9213,0;-.1275,-4.0447,0;1.5226,-3.5086,0;3.5932,.9169,0;5.0971,.0516,0;;-4.4243,-.314,0;3.5959,-.8182,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;.5407,-3.2938,0;3.0919,.0516,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;4.601,-.8226,0;-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;1.592,-.8145,0;-4.4215,2.4335,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;6.1023,-1.6864,0;-6.1636,-4.0742,0;-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;2.0919,.0515,0;-5.2883,1.9348,0;-7.0238,.1913,0;-9.6264,-1.3009,0;2.0921,-1.6805,0;-3.5563,1.9321,0;5.1023,-1.6879,0;-5.2968,-3.5756,0;1.3163,-5.6813,0;-.151,-5.3727,0;2.3221,-4.5693,0;4.8419,1.3551,0;-.6169,-3.9421,0;1.8583,-3.138,0;3.3425,1.3496,0;5.5971,.0538,0;.1545,.4755,0;-3.9913,-.0641,0;3.3452,-1.2509,0;-6.595,-1.5646,0;-1.8258,.6969,0;-3.5524,4.4321,0;-3.1205,3.6815,0;-4.8526,3.6841,0;-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;6.1015,-1.1864,0;6.1031,-2.1864,0;6.6023,-1.6856,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;-8.14,.1276,0;-7.6426,-.7399,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7209,2.1855,0;-9.8751,-.8672,0;
Duplicates	CHEMBL5186091_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186091_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186091_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186091_p7.sdf