CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186866_p7 (2528741)

Formula C₃₃H₄₂N₉O₃

MW 612.75

InChIKey OJLGIJXJOPGMRP-KJJCWVQLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.99

logP 4.1785

PSA 130.74

MR 180.342

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.73507

PM7_Total_Energy_ev -7173.60199

PM7_Electronic_Energy_ev -80932.57994

PM7_Dipole_Debye 29.50013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.368

PM7_LUMO_Energy_ev -3.865

PM7_COSMO_Area_square_ang 582.34

PM7_COSMO_Volue_cubic_ang 761.65

PM7_Electron_Affinity_ev 3.865

PM7_Ionization_Energy_ev 10.368

PM7_Energy_Gap_ev 6.503

PM7_Global_Hardness_ev 3.2515

PM7_Global_Softness_ev 0.30755036137167463

PM7_Chemical_Potential_ev -7.1165

PM7_Electronigativity_ev 7.1165

PM7_Back_Donation_Energy_ev -0.812875

PM7_Electrophilicity_ev 7.787878248500692

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

SMILES c1cnc(cc1NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C)C

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2ccnc(c2)C)c(cc1N(CC[NH+](C)C)C)OC

InChI 1/C33H41N9O3/c1-7-30(43)37-25-18-26(29(45-6)19-27(25)41(5)15-14-40(3)4)38-33-35-20-22-17-28(32(44)36-23-12-13-34-21(2)16-23)42(31(22)39-33)24-10-8-9-11-24/h7,12-13,16-20,24H,1,8-11,14-15H2,2-6H3,(H,37,43)(H,34,36,44)(H,35,38,39)/p+1/fC33H42N9O3/h36-38,40H/q+1

InChI_3D 1S/C33H41N9O3/c1-7-30(43)37-25-18-26(29(45-6)19-27(25)41(5)15-14-40(3)4)38-33-35-20-22-17-28(32(44)36-23-12-13-34-21(2)16-23)42(31(22)39-33)24-10-8-9-11-24/h7,12-13,16-20,24H,1,8-11,14-15H2,2-6H3,(H,37,43)(H,34,36,44)(H,35,38,39)/p+1

AuxInfo 1/1/N:18,27,29,30,28,31,19,22,23,24,25,1,6,33,32,5,2,3,4,7,15,8,9,26,10,11,12,14,13,21,16,20,17,34,35,39,40,38,36,42,41,37,44,43,45/E:(3,4)(8,9)(10,11)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;;s2d7;s1d5;d3;s3;d4s10;s4d11;d2;s5;s8;;;d18;s14;s19;;s22;s22;s23;s24s25;s15;;;;;;s32;s6d15;s7d17;d16s17;s14s16s26;s11s17;s9s20;s10s21;s12s28s32;s29s30s33;d20;d21;s13s31;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;s40;s42;/rC:3.5896,-2.548,0;;-4.4243,-.314,0;-6.1608,-1.3165,0;3.5895,-.813,0;4.5948,-2.5479,0;-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;-5.2941,-1.8256,0;.592,-.8146,0;4.5947,-.8129,0;-.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;5.0921,.0546,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;-6.1636,-4.0742,0;-7.8913,-.3061,0;-8.7589,-.8035,0;5.1025,-1.6804,0;-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;-5.2968,-3.5756,0;3.339,-2.9806,0;.1545,.4755,0;-3.9913,-.0641,0;-6.595,-1.5646,0;3.3388,-.3803,0;4.8435,-2.9816,0;-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;5.5259,-.1941,0;4.6583,.3033,0;5.3408,.4884,0;-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;-6.413,-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 CHEMBL5186866_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186866_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186866_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186866_p7.sdf

Formula	C₃₃H₄₂N₉O₃
MW	612.75
InChIKey	OJLGIJXJOPGMRP-KJJCWVQLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.99
logP	4.1785
PSA	130.74
MR	180.342
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.73507
PM7_Total_Energy_ev	-7173.60199
PM7_Electronic_Energy_ev	-80932.57994
PM7_Dipole_Debye	29.50013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.368
PM7_LUMO_Energy_ev	-3.865
PM7_COSMO_Area_square_ang	582.34
PM7_COSMO_Volue_cubic_ang	761.65
PM7_Electron_Affinity_ev	3.865
PM7_Ionization_Energy_ev	10.368
PM7_Energy_Gap_ev	6.503
PM7_Global_Hardness_ev	3.2515
PM7_Global_Softness_ev	0.30755036137167463
PM7_Chemical_Potential_ev	-7.1165
PM7_Electronigativity_ev	7.1165
PM7_Back_Donation_Energy_ev	-0.812875
PM7_Electrophilicity_ev	7.787878248500692
OPENEYE_Name	2-[4-[[7-cyclopentyl-6-[(2-methyl-4-pyridyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-~{N}-methyl-2-(prop-2-enoylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1cnc(cc1NC(=O)c2cc3cnc(nc3n2C4CCCC4)Nc5cc(c(cc5OC)N(C)CC[NH+](C)C)NC(=O)C=C)C
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)n(C2CCCC2)c(c3)C(=O)Nc2ccnc(c2)C)c(cc1N(CC[NH+](C)C)C)OC
InChI	1/C33H41N9O3/c1-7-30(43)37-25-18-26(29(45-6)19-27(25)41(5)15-14-40(3)4)38-33-35-20-22-17-28(32(44)36-23-12-13-34-21(2)16-23)42(31(22)39-33)24-10-8-9-11-24/h7,12-13,16-20,24H,1,8-11,14-15H2,2-6H3,(H,37,43)(H,34,36,44)(H,35,38,39)/p+1/fC33H42N9O3/h36-38,40H/q+1
InChI_3D	1S/C33H41N9O3/c1-7-30(43)37-25-18-26(29(45-6)19-27(25)41(5)15-14-40(3)4)38-33-35-20-22-17-28(32(44)36-23-12-13-34-21(2)16-23)42(31(22)39-33)24-10-8-9-11-24/h7,12-13,16-20,24H,1,8-11,14-15H2,2-6H3,(H,37,43)(H,34,36,44)(H,35,38,39)/p+1
AuxInfo	1/1/N:18,27,29,30,28,31,19,22,23,24,25,1,6,33,32,5,2,3,4,7,15,8,9,26,10,11,12,14,13,21,16,20,17,34,35,39,40,38,36,42,41,37,44,43,45/E:(3,4)(8,9)(10,11)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;;s2d7;s1d5;d3;s3;d4s10;s4d11;d2;s5;s8;;;d18;s14;s19;;s22;s22;s23;s24s25;s15;;;;;;s32;s6d15;s7d17;d16s17;s14s16s26;s11s17;s9s20;s10s21;s12s28s32;s29s30s33;d20;d21;s13s31;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;s39;s40;s42;/rC:3.5896,-2.548,0;;-4.4243,-.314,0;-6.1608,-1.3165,0;3.5895,-.813,0;4.5948,-2.5479,0;-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;-5.2941,-1.8256,0;.592,-.8146,0;4.5947,-.8129,0;-.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;5.0921,.0546,0;-7.0208,1.1912,0;-9.129,-2.1685,0;-10.4939,-1.7983,0;-6.1636,-4.0742,0;-7.8913,-.3061,0;-8.7589,-.8035,0;5.1025,-1.6804,0;-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;-5.2968,-3.5756,0;3.339,-2.9806,0;.1545,.4755,0;-3.9913,-.0641,0;-6.595,-1.5646,0;3.3388,-.3803,0;4.8435,-2.9816,0;-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;5.5259,-.1941,0;4.6583,.3033,0;5.3408,.4884,0;-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;-6.413,-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	CHEMBL5186866_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186866_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186866_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186866_p7.sdf