CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188436_p7 (2530412)

Formula C₃₂H₃₉N₈O₄

MW 599.71

InChIKey SHMSAAVFKGPMMA-ONONFGQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 87

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 2.81

logP 3.7035

PSA 127.08

MR 174.459

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.61974

PM7_Total_Energy_ev -7118.12577

PM7_Electronic_Energy_ev -77431.42661

PM7_Dipole_Debye 24.51747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.097

PM7_LUMO_Energy_ev -3.303

PM7_COSMO_Area_square_ang 570.18

PM7_COSMO_Volue_cubic_ang 749.32

PM7_Electron_Affinity_ev 3.303

PM7_Ionization_Energy_ev 10.097

PM7_Energy_Gap_ev 6.794

PM7_Global_Hardness_ev 3.397

PM7_Global_Softness_ev 0.2943773918163085

PM7_Chemical_Potential_ev -6.7

PM7_Electronigativity_ev 6.7

PM7_Back_Donation_Energy_ev -0.84925

PM7_Electrophilicity_ev 6.607300559317045

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

SMILES c1cc(cc(c1)OC)NC(=O)c2cc3cnc(nc3n2C4CC4)Nc5cc(c(cc5OC)N(C)CC[NH+](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(CC[NH+](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)/p+1/fC32H39N8O4/h34-36,38H/q+1

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)/p+1

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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;-9.129,-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;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;-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 CHEMBL5188436_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p7.sdf

Formula	C₃₂H₃₉N₈O₄
MW	599.71
InChIKey	SHMSAAVFKGPMMA-ONONFGQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	87
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	2.81
logP	3.7035
PSA	127.08
MR	174.459
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.61974
PM7_Total_Energy_ev	-7118.12577
PM7_Electronic_Energy_ev	-77431.42661
PM7_Dipole_Debye	24.51747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.097
PM7_LUMO_Energy_ev	-3.303
PM7_COSMO_Area_square_ang	570.18
PM7_COSMO_Volue_cubic_ang	749.32
PM7_Electron_Affinity_ev	3.303
PM7_Ionization_Energy_ev	10.097
PM7_Energy_Gap_ev	6.794
PM7_Global_Hardness_ev	3.397
PM7_Global_Softness_ev	0.2943773918163085
PM7_Chemical_Potential_ev	-6.7
PM7_Electronigativity_ev	6.7
PM7_Back_Donation_Energy_ev	-0.84925
PM7_Electrophilicity_ev	6.607300559317045
OPENEYE_Name	2-[4-[[7-cyclopropyl-6-[(3-methoxyphenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1cc(cc(c1)OC)NC(=O)c2cc3cnc(nc3n2C4CC4)Nc5cc(c(cc5OC)N(C)CC[NH+](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(CC[NH+](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)/p+1/fC32H39N8O4/h34-36,38H/q+1
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)/p+1
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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;-9.129,-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;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;-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	CHEMBL5188436_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188436_p7.sdf