CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190799_p7 (2533059)

Formula C₃₄H₄₃N₈O₄

MW 627.77

InChIKey JEPGXLXLQGOORY-XYODCHFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 93

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 3.8

logP 4.4837

PSA 127.08

MR 184.073

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.77504

PM7_Total_Energy_ev -7418.51828

PM7_Electronic_Energy_ev -84333.54735

PM7_Dipole_Debye 26.7767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -3.798

PM7_COSMO_Area_square_ang 594.58

PM7_COSMO_Volue_cubic_ang 780.67

PM7_Electron_Affinity_ev 3.798

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 6.075

PM7_Global_Hardness_ev 3.0375

PM7_Global_Softness_ev 0.3292181069958848

PM7_Chemical_Potential_ev -6.8355

PM7_Electronigativity_ev 6.8355

PM7_Back_Donation_Energy_ev -0.759375

PM7_Electrophilicity_ev 7.691203333333333

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

SMILES c1ccc(c(c1)NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C)OC

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2ccccc2OC)c(cc1N(CC[NH+](C)C)C)OC

InChI 1/C34H42N8O4/c1-7-31(43)36-25-19-26(30(46-6)20-27(25)41(4)17-16-40(2)3)38-34-35-21-22-18-28(42(32(22)39-34)23-12-8-9-13-23)33(44)37-24-14-10-11-15-29(24)45-5/h7,10-11,14-15,18-21,23H,1,8-9,12-13,16-17H2,2-6H3,(H,36,43)(H,37,44)(H,35,38,39)/p+1/fC34H43N8O4/h36-38,40H/q+1

InChI_3D 1S/C34H42N8O4/c1-7-31(43)36-25-19-26(30(46-6)20-27(25)41(4)17-16-40(2)3)38-34-35-21-22-18-28(42(32(22)39-34)23-12-8-9-13-23)33(44)37-24-14-10-11-15-29(24)45-5/h7,10-11,14-15,18-21,23H,1,8-9,12-13,16-17H2,2-6H3,(H,36,43)(H,37,44)(H,35,38,39)/p+1

AuxInfo 1/1/N:19,29,30,28,31,32,20,23,24,1,2,25,26,3,4,34,33,5,6,7,8,9,27,10,11,12,13,16,14,15,22,17,21,18,35,40,39,38,36,42,41,37,44,43,45,46/E:(2,3)(8,9)(12,13)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s5d8;d3;d6;s6;d7s11;d4s10;s7d12;d5;s9;;;d19;s16;s20;;s23;s23;s24;s25s26;;;;;;;s33;s8d18;d17s18;s16s17s27;s12s18;s10s21;s11s22;s13s28s33;s29s30s34;d21;d22;s14s31;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s38;s39;s40;s42;/rC:4.5921,-.8083,0;5.0972,-1.6714,0;3.592,-.8084,0;4.5972,-2.5435,0;;-4.4243,-.314,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;3.0921,-1.6805,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;3.5921,-2.5524,0;-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;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;.5407,-3.2938,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;3.5973,-4.2845,0;-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;2.0921,-1.6805,0;-5.2883,1.9348,0;-7.0238,.1913,0;-9.6264,-1.3009,0;2.0919,.0515,0;-3.5563,1.9321,0;3.0947,-3.4199,0;-5.2968,-3.5756,0;4.8408,-.3746,0;5.5972,-1.6692,0;3.3414,-.3758,0;4.8498,-2.975,0;.1545,.4755,0;-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;-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;4.0296,-4.0332,0;3.1651,-4.5358,0;3.8486,-4.7167,0;-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;1.8421,-2.1136,0;-5.7209,2.1855,0;-9.8751,-.8672,0;

Duplicates CHEMBL5190799_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190799_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190799_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190799_p7.sdf

Formula	C₃₄H₄₃N₈O₄
MW	627.77
InChIKey	JEPGXLXLQGOORY-XYODCHFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	93
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	3.8
logP	4.4837
PSA	127.08
MR	184.073
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.77504
PM7_Total_Energy_ev	-7418.51828
PM7_Electronic_Energy_ev	-84333.54735
PM7_Dipole_Debye	26.7767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-3.798
PM7_COSMO_Area_square_ang	594.58
PM7_COSMO_Volue_cubic_ang	780.67
PM7_Electron_Affinity_ev	3.798
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	6.075
PM7_Global_Hardness_ev	3.0375
PM7_Global_Softness_ev	0.3292181069958848
PM7_Chemical_Potential_ev	-6.8355
PM7_Electronigativity_ev	6.8355
PM7_Back_Donation_Energy_ev	-0.759375
PM7_Electrophilicity_ev	7.691203333333333
OPENEYE_Name	2-[4-[[7-cyclopentyl-6-[(2-methoxyphenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C)OC
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2ccccc2OC)c(cc1N(CC[NH+](C)C)C)OC
InChI	1/C34H42N8O4/c1-7-31(43)36-25-19-26(30(46-6)20-27(25)41(4)17-16-40(2)3)38-34-35-21-22-18-28(42(32(22)39-34)23-12-8-9-13-23)33(44)37-24-14-10-11-15-29(24)45-5/h7,10-11,14-15,18-21,23H,1,8-9,12-13,16-17H2,2-6H3,(H,36,43)(H,37,44)(H,35,38,39)/p+1/fC34H43N8O4/h36-38,40H/q+1
InChI_3D	1S/C34H42N8O4/c1-7-31(43)36-25-19-26(30(46-6)20-27(25)41(4)17-16-40(2)3)38-34-35-21-22-18-28(42(32(22)39-34)23-12-8-9-13-23)33(44)37-24-14-10-11-15-29(24)45-5/h7,10-11,14-15,18-21,23H,1,8-9,12-13,16-17H2,2-6H3,(H,36,43)(H,37,44)(H,35,38,39)/p+1
AuxInfo	1/1/N:19,29,30,28,31,32,20,23,24,1,2,25,26,3,4,34,33,5,6,7,8,9,27,10,11,12,13,16,14,15,22,17,21,18,35,40,39,38,36,42,41,37,44,43,45,46/E:(2,3)(8,9)(12,13)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s5d8;d3;d6;s6;d7s11;d4s10;s7d12;d5;s9;;;d19;s16;s20;;s23;s23;s24;s25s26;;;;;;;s33;s8d18;d17s18;s16s17s27;s12s18;s10s21;s11s22;s13s28s33;s29s30s34;d21;d22;s14s31;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s38;s39;s40;s42;/rC:4.5921,-.8083,0;5.0972,-1.6714,0;3.592,-.8084,0;4.5972,-2.5435,0;;-4.4243,-.314,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;3.0921,-1.6805,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;3.5921,-2.5524,0;-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;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;.5407,-3.2938,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;3.5973,-4.2845,0;-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;2.0921,-1.6805,0;-5.2883,1.9348,0;-7.0238,.1913,0;-9.6264,-1.3009,0;2.0919,.0515,0;-3.5563,1.9321,0;3.0947,-3.4199,0;-5.2968,-3.5756,0;4.8408,-.3746,0;5.5972,-1.6692,0;3.3414,-.3758,0;4.8498,-2.975,0;.1545,.4755,0;-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;-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;4.0296,-4.0332,0;3.1651,-4.5358,0;3.8486,-4.7167,0;-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;1.8421,-2.1136,0;-5.7209,2.1855,0;-9.8751,-.8672,0;
Duplicates	CHEMBL5190799_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190799_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190799_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190799_p7.sdf