CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188436_p0 (2530411)

Formula C₃₂H₃₈N₈O₄

MW 598.7

InChIKey SHMSAAVFKGPMMA-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.81

logP 5.1206

PSA 125.88

MR 173.202

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.79856

PM7_Total_Energy_ev -7110.61526

PM7_Electronic_Energy_ev -73956.22973

PM7_Dipole_Debye 6.73522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.999

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 604.89

PM7_COSMO_Volue_cubic_ang 748.6

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 7.999

PM7_Energy_Gap_ev 7.091

PM7_Global_Hardness_ev 3.5455

PM7_Global_Softness_ev 0.2820476660555634

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -0.886375

PM7_Electrophilicity_ev 2.797019073473417

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

SMILES c1cc(cc(c1)OC)NC(=O)c2cc3cnc(nc3n2C4CC4)Nc5cc(c(cc5OC)N(C)CCN(C)C)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CC2)c(c3)C(=O)Nc2cccc(c2)OC)c(cc1N(CCN(C)C)C)OC

InChI 1/C32H38N8O4/c1-7-29(41)35-24-17-25(28(44-6)18-26(24)39(4)14-13-38(2)3)36-32-33-19-20-15-27(40(22-11-12-22)30(20)37-32)31(42)34-21-9-8-10-23(16-21)43-5/h7-10,15-19,22H,1,11-14H2,2-6H3,(H,34,42)(H,35,41)(H,33,36,37)/f/h34-36H

InChI_3D 1S/C32H38N8O4/c1-7-29(41)35-24-17-25(28(44-6)18-26(24)39(4)14-13-38(2)3)36-32-33-19-20-15-27(40(22-11-12-22)30(20)37-32)31(42)34-21-9-8-10-23(16-21)43-5/h7-10,15-19,22H,1,11-14H2,2-6H3,(H,34,42)(H,35,41)(H,33,36,37)

AuxInfo 1/1/N:19,27,28,26,29,30,20,1,2,3,23,24,32,31,4,6,5,7,8,9,10,25,14,11,12,13,16,15,22,17,21,18,33,37,38,36,34,40,39,35,42,41,43,44/E:(2,3)(11,12)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s4d8;s2d6;d5;s5;d7s11;d3s6;s7d12;d4;s9;;;d19;s16;s20;;s23;s23s24;;;;;;;s31;s8d18;d17s18;s16s17s25;s12s18;s10s21;s11s22;s13s26s31;s27s28s32;d21;d22;s14s29;s15s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;s38;/rC:4.5932,.9213,0;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;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;-.5753,-3.0514,0;.2725,-3.5817,0;.309,-2.5805,0;-7.0208,1.1912,0;-9.6294,-2.3009,0;-10.4909,-.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;4.8419,1.3551,0;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;-.9099,-3.423,0;-.8833,-2.6575,0;.7615,-3.6862,0;.0848,-4.0451,0;.8042,-2.5113,0;-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;6.1015,-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;-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 CHEMBL5188436_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p0.sdf

Formula	C₃₂H₃₈N₈O₄
MW	598.7
InChIKey	SHMSAAVFKGPMMA-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.81
logP	5.1206
PSA	125.88
MR	173.202
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.79856
PM7_Total_Energy_ev	-7110.61526
PM7_Electronic_Energy_ev	-73956.22973
PM7_Dipole_Debye	6.73522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.999
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	604.89
PM7_COSMO_Volue_cubic_ang	748.6
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	7.999
PM7_Energy_Gap_ev	7.091
PM7_Global_Hardness_ev	3.5455
PM7_Global_Softness_ev	0.2820476660555634
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-0.886375
PM7_Electrophilicity_ev	2.797019073473417
OPENEYE_Name	7-cyclopropyl-2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-~{N}-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES	c1cc(cc(c1)OC)NC(=O)c2cc3cnc(nc3n2C4CC4)Nc5cc(c(cc5OC)N(C)CCN(C)C)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CC2)c(c3)C(=O)Nc2cccc(c2)OC)c(cc1N(CCN(C)C)C)OC
InChI	1/C32H38N8O4/c1-7-29(41)35-24-17-25(28(44-6)18-26(24)39(4)14-13-38(2)3)36-32-33-19-20-15-27(40(22-11-12-22)30(20)37-32)31(42)34-21-9-8-10-23(16-21)43-5/h7-10,15-19,22H,1,11-14H2,2-6H3,(H,34,42)(H,35,41)(H,33,36,37)/f/h34-36H
InChI_3D	1S/C32H38N8O4/c1-7-29(41)35-24-17-25(28(44-6)18-26(24)39(4)14-13-38(2)3)36-32-33-19-20-15-27(40(22-11-12-22)30(20)37-32)31(42)34-21-9-8-10-23(16-21)43-5/h7-10,15-19,22H,1,11-14H2,2-6H3,(H,34,42)(H,35,41)(H,33,36,37)
AuxInfo	1/1/N:19,27,28,26,29,30,20,1,2,3,23,24,32,31,4,6,5,7,8,9,10,25,14,11,12,13,16,15,22,17,21,18,33,37,38,36,34,40,39,35,42,41,43,44/E:(2,3)(11,12)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s4d8;s2d6;d5;s5;d7s11;d3s6;s7d12;d4;s9;;;d19;s16;s20;;s23;s23s24;;;;;;;s31;s8d18;d17s18;s16s17s25;s12s18;s10s21;s11s22;s13s26s31;s27s28s32;d21;d22;s14s29;s15s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;s38;/rC:4.5932,.9213,0;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;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;-.5753,-3.0514,0;.2725,-3.5817,0;.309,-2.5805,0;-7.0208,1.1912,0;-9.6294,-2.3009,0;-10.4909,-.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;4.8419,1.3551,0;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;-.9099,-3.423,0;-.8833,-2.6575,0;.7615,-3.6862,0;.0848,-4.0451,0;.8042,-2.5113,0;-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;6.1015,-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;-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	CHEMBL5188436_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p0.sdf