CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195361_p0 (2538065)

Formula C₃₄H₄₀N₈O₅

MW 640.74

InChIKey QZZKZIGEDFVFJJ-AKEVKKPTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.67

logP 5.6209

PSA 135.11

MR 182.387

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.12316

PM7_Total_Energy_ev -7679.15629

PM7_Electronic_Energy_ev -84168.28509

PM7_Dipole_Debye 4.71245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.019

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 609.93

PM7_COSMO_Volue_cubic_ang 779.7

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.019

PM7_Energy_Gap_ev 7.084

PM7_Global_Hardness_ev 3.542

PM7_Global_Softness_ev 0.282326369282891

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -0.8855

PM7_Electrophilicity_ev 2.8294083850931675

OPENEYE_Name ~{N}-(1,3-benzodioxol-5-yl)-7-cyclopentyl-2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

SMILES c1cc2c(cc1NC(=O)c3cc4cnc(nc4n3C5CCCC5)Nc6cc(c(cc6OC)N(C)CCN(C)C)NC(=O)C=C)OCO2

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2ccc3c(c2)OCO3)c(cc1N(CCN(C)C)C)OC

InChI 1/C34H40N8O5/c1-6-31(43)37-24-17-25(29(45-5)18-26(24)41(4)14-13-40(2)3)38-34-35-19-21-15-27(42(32(21)39-34)23-9-7-8-10-23)33(44)36-22-11-12-28-30(16-22)47-20-46-28/h6,11-12,15-19,23H,1,7-10,13-14,20H2,2-5H3,(H,36,44)(H,37,43)(H,35,38,39)/f/h36-38H

InChI_3D 1S/C34H40N8O5/c1-6-31(43)37-24-17-25(29(45-5)18-26(24)41(4)14-13-40(2)3)38-34-35-19-21-15-27(42(32(21)39-34)23-9-7-8-10-23)33(44)36-22-11-12-28-30(16-22)47-20-46-28/h6,11-12,15-19,23H,1,7-10,13-14,20H2,2-5H3,(H,36,44)(H,37,43)(H,35,38,39)

AuxInfo 1/1/N:19,30,31,29,32,20,23,24,25,26,1,2,34,33,3,5,4,6,7,27,8,9,28,10,11,12,16,13,15,14,22,17,21,18,35,39,40,38,36,42,41,37,44,43,47,45,46/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3d7;s1d5;d4;s4;d6s10;s2;s5d13;s6d11;d3;s8;;;d19;s16;s20;;s23;s23;s24;;s25s26;;;;;;s33;s7d18;d17s18;s16s17s28;s11s18;s9s21;s10s22;s12s29s33;s30s31s34;d21;d22;s13s27;s14s27;s15s32;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s38;s39;s40;/rC:3.596,.9219,0;4.6017,.9264,0;;-4.4243,-.314,0;3.5935,-.8143,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;3.0919,.0516,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;5.0983,.0519,0;4.5936,-.8196,0;-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;6.187,-1.1606,0;.5407,-3.2938,0;-7.0208,1.1912,0;-9.6294,-2.3009,0;-10.4909,-.7983,0;-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;6.083,-.159,0;5.2664,-1.569,0;-5.2968,-3.5756,0;3.3453,1.3546,0;4.8523,1.3591,0;.1545,.4755,0;-3.9913,-.0641,0;3.3427,-1.2468,0;-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;6.6762,-1.0572,0;6.3409,-1.6363,0;.9971,-3.0895,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.0193,1.6912,0;-9.1294,-2.3024,0;-10.1294,-2.2994,0;-9.6309,-2.8009,0;-10.7422,-1.2306,0;-10.2396,-.3661,0;-10.9232,-.5471,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;-7.6426,-.7399,0;-8.14,.1276,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7209,2.1855,0;

Duplicates CHEMBL5195361_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195361_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195361_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195361_p0.sdf

Formula	C₃₄H₄₀N₈O₅
MW	640.74
InChIKey	QZZKZIGEDFVFJJ-AKEVKKPTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.67
logP	5.6209
PSA	135.11
MR	182.387
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.12316
PM7_Total_Energy_ev	-7679.15629
PM7_Electronic_Energy_ev	-84168.28509
PM7_Dipole_Debye	4.71245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.019
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	609.93
PM7_COSMO_Volue_cubic_ang	779.7
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.019
PM7_Energy_Gap_ev	7.084
PM7_Global_Hardness_ev	3.542
PM7_Global_Softness_ev	0.282326369282891
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-0.8855
PM7_Electrophilicity_ev	2.8294083850931675
OPENEYE_Name	~{N}-(1,3-benzodioxol-5-yl)-7-cyclopentyl-2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES	c1cc2c(cc1NC(=O)c3cc4cnc(nc4n3C5CCCC5)Nc6cc(c(cc6OC)N(C)CCN(C)C)NC(=O)C=C)OCO2
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2ccc3c(c2)OCO3)c(cc1N(CCN(C)C)C)OC
InChI	1/C34H40N8O5/c1-6-31(43)37-24-17-25(29(45-5)18-26(24)41(4)14-13-40(2)3)38-34-35-19-21-15-27(42(32(21)39-34)23-9-7-8-10-23)33(44)36-22-11-12-28-30(16-22)47-20-46-28/h6,11-12,15-19,23H,1,7-10,13-14,20H2,2-5H3,(H,36,44)(H,37,43)(H,35,38,39)/f/h36-38H
InChI_3D	1S/C34H40N8O5/c1-6-31(43)37-24-17-25(29(45-5)18-26(24)41(4)14-13-40(2)3)38-34-35-19-21-15-27(42(32(21)39-34)23-9-7-8-10-23)33(44)36-22-11-12-28-30(16-22)47-20-46-28/h6,11-12,15-19,23H,1,7-10,13-14,20H2,2-5H3,(H,36,44)(H,37,43)(H,35,38,39)
AuxInfo	1/1/N:19,30,31,29,32,20,23,24,25,26,1,2,34,33,3,5,4,6,7,27,8,9,28,10,11,12,16,13,15,14,22,17,21,18,35,39,40,38,36,42,41,37,44,43,47,45,46/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3d7;s1d5;d4;s4;d6s10;s2;s5d13;s6d11;d3;s8;;;d19;s16;s20;;s23;s23;s24;;s25s26;;;;;;s33;s7d18;d17s18;s16s17s28;s11s18;s9s21;s10s22;s12s29s33;s30s31s34;d21;d22;s13s27;s14s27;s15s32;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s38;s39;s40;/rC:3.596,.9219,0;4.6017,.9264,0;;-4.4243,-.314,0;3.5935,-.8143,0;-6.1608,-1.3165,0;-1.8258,.1969,0;-.9578,-.311,0;3.0919,.0516,0;-5.291,.1848,0;-4.4258,-1.3192,0;-6.1593,-.3113,0;5.0983,.0519,0;4.5936,-.8196,0;-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;6.187,-1.1606,0;.5407,-3.2938,0;-7.0208,1.1912,0;-9.6294,-2.3009,0;-10.4909,-.7983,0;-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;6.083,-.159,0;5.2664,-1.569,0;-5.2968,-3.5756,0;3.3453,1.3546,0;4.8523,1.3591,0;.1545,.4755,0;-3.9913,-.0641,0;3.3427,-1.2468,0;-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;6.6762,-1.0572,0;6.3409,-1.6363,0;.9971,-3.0895,0;-6.5208,1.1897,0;-7.5208,1.1927,0;-7.0193,1.6912,0;-9.1294,-2.3024,0;-10.1294,-2.2994,0;-9.6309,-2.8009,0;-10.7422,-1.2306,0;-10.2396,-.3661,0;-10.9232,-.5471,0;-6.413,-3.6408,0;-5.9143,-4.5076,0;-6.597,-4.3236,0;-7.6426,-.7399,0;-8.14,.1276,0;-8.5102,-1.2373,0;-9.0076,-.3698,0;-3.5584,-2.318,0;1.8419,.4845,0;-5.7209,2.1855,0;
Duplicates	CHEMBL5195361_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195361_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195361_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195361_p0.sdf