CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189342_p0 (2531407)

Formula C₂₉H₃₄N₈O₄

MW 558.64

InChIKey JFRKIXMPLLYCJS-UFPRBIJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.11

logP 4.3123

PSA 136.74

MR 160.8

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.54437

PM7_Total_Energy_ev -6689.13293

PM7_Electronic_Energy_ev -63915.32788

PM7_Dipole_Debye 4.06417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.995

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 583.72

PM7_COSMO_Volue_cubic_ang 673.16

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 7.995

PM7_Energy_Gap_ev 6.979

PM7_Global_Hardness_ev 3.4895

PM7_Global_Softness_ev 0.2865740077374982

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -0.872375

PM7_Electrophilicity_ev 2.9086588694655395

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

SMILES c1cc(ccc1NC(=O)c2cc3cnc(nc3[nH]2)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C)OC

Canonical_SMILES C=CC(=O)Nc1cc(Nc2ncc3c(n2)[nH]c(c3)C(=O)Nc2ccc(cc2)OC)c(cc1N(CCN(C)C)C)OC

InChI 1/C29H34N8O4/c1-7-26(38)32-21-15-22(25(41-6)16-24(21)37(4)13-12-36(2)3)34-29-30-17-18-14-23(33-27(18)35-29)28(39)31-19-8-10-20(40-5)11-9-19/h7-11,14-17H,1,12-13H2,2-6H3,(H,31,39)(H,32,38)(H2,30,33,34,35)/f/h31-34H

InChI_3D 1S/C29H34N8O4/c1-7-26(38)32-21-15-22(25(41-6)16-24(21)37(4)13-12-36(2)3)34-29-30-17-18-14-23(33-27(18)35-29)28(39)31-19-8-10-20(40-5)11-9-19/h7-11,14-17H,1,12-13H2,2-6H3,(H,31,39)(H,32,38)(H2,30,33,34,35)

AuxInfo 1/1/N:19,24,25,23,26,27,20,1,2,3,4,29,28,5,6,7,8,9,10,14,11,12,16,13,15,22,17,21,18,30,34,35,32,33,31,37,36,39,38,40,41/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s5d8;s1d2;d6;s6;d7s11;s3d4;s7d12;d5;s9;;;d19;s16;s20;;;;;;;s28;s8d18;d17s18;s16s17;s12s18;s10s21;s11s22;s13s23s28;s24s25s29;d21;d22;s14s26;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;s34;s35;/rC:3.5896,-2.548,0;3.5895,-.813,0;4.5948,-2.5479,0;4.5947,-.8129,0;;-2.685,-3.3168,0;-4.4187,-4.3243,0;-1.8258,.1969,0;-.9578,-.311,0;3.0921,-1.6805,0;-2.6836,-4.3168,0;-3.5577,-2.818,0;-3.546,-4.8231,0;5.1025,-1.6804,0;-4.429,-3.3192,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;1.4316,-4.6739,0;.5678,-5.1777,0;1.592,-.8145,0;-.3004,-4.6815,0;-2.6713,-6.3181,0;-6.1237,-8.3382,0;-6.9984,-6.8432,0;6.6025,-2.5463,0;-6.161,-3.3268,0;-4.4033,-6.3281,0;-5.2664,-6.8332,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;2.0921,-1.6805,0;-1.1642,-5.1852,0;-3.5402,-5.8231,0;-6.1295,-7.3382,0;2.0919,.0515,0;-.3047,-3.6815,0;6.1025,-1.6803,0;-5.2972,-2.823,0;3.339,-2.9806,0;3.3388,-.3803,0;4.8435,-2.9816,0;4.8434,-.3791,0;.1545,.4755,0;-2.2527,-3.0656,0;-4.8498,-4.5775,0;-1.8258,.6969,0;1.8657,-4.9221,0;1.4295,-4.1739,0;.57,-5.6777,0;-2.9187,-6.7525,0;-2.4238,-5.8836,0;-2.2368,-6.5656,0;-5.6237,-8.3353,0;-6.6237,-8.3411,0;-6.1208,-8.8381,0;-7.2459,-7.2777,0;-6.7509,-6.4087,0;-7.4329,-6.5957,0;6.1695,-2.7963,0;7.0355,-2.2963,0;6.8525,-2.9793,0;-5.9091,-3.7587,0;-6.4129,-2.8949,0;-6.5929,-3.5787,0;-4.6558,-5.8966,0;-4.1508,-6.7597,0;-5.0139,-7.2647,0;-5.5189,-6.4016,0;.1545,-2.1049,0;-3.9925,-1.5686,0;1.8421,-2.1136,0;-1.162,-5.6852,0;

Duplicates CHEMBL5189342_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189342_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189342_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189342_p0.sdf

Formula	C₂₉H₃₄N₈O₄
MW	558.64
InChIKey	JFRKIXMPLLYCJS-UFPRBIJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.11
logP	4.3123
PSA	136.74
MR	160.8
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.54437
PM7_Total_Energy_ev	-6689.13293
PM7_Electronic_Energy_ev	-63915.32788
PM7_Dipole_Debye	4.06417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.995
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	583.72
PM7_COSMO_Volue_cubic_ang	673.16
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	7.995
PM7_Energy_Gap_ev	6.979
PM7_Global_Hardness_ev	3.4895
PM7_Global_Softness_ev	0.2865740077374982
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-0.872375
PM7_Electrophilicity_ev	2.9086588694655395
OPENEYE_Name	2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-~{N}-(4-methoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILES	c1cc(ccc1NC(=O)c2cc3cnc(nc3[nH]2)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C)OC
Canonical_SMILES	C=CC(=O)Nc1cc(Nc2ncc3c(n2)[nH]c(c3)C(=O)Nc2ccc(cc2)OC)c(cc1N(CCN(C)C)C)OC
InChI	1/C29H34N8O4/c1-7-26(38)32-21-15-22(25(41-6)16-24(21)37(4)13-12-36(2)3)34-29-30-17-18-14-23(33-27(18)35-29)28(39)31-19-8-10-20(40-5)11-9-19/h7-11,14-17H,1,12-13H2,2-6H3,(H,31,39)(H,32,38)(H2,30,33,34,35)/f/h31-34H
InChI_3D	1S/C29H34N8O4/c1-7-26(38)32-21-15-22(25(41-6)16-24(21)37(4)13-12-36(2)3)34-29-30-17-18-14-23(33-27(18)35-29)28(39)31-19-8-10-20(40-5)11-9-19/h7-11,14-17H,1,12-13H2,2-6H3,(H,31,39)(H,32,38)(H2,30,33,34,35)
AuxInfo	1/1/N:19,24,25,23,26,27,20,1,2,3,4,29,28,5,6,7,8,9,10,14,11,12,16,13,15,22,17,21,18,30,34,35,32,33,31,37,36,39,38,40,41/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s5d8;s1d2;d6;s6;d7s11;s3d4;s7d12;d5;s9;;;d19;s16;s20;;;;;;;s28;s8d18;d17s18;s16s17;s12s18;s10s21;s11s22;s13s23s28;s24s25s29;d21;d22;s14s26;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;s34;s35;/rC:3.5896,-2.548,0;3.5895,-.813,0;4.5948,-2.5479,0;4.5947,-.8129,0;;-2.685,-3.3168,0;-4.4187,-4.3243,0;-1.8258,.1969,0;-.9578,-.311,0;3.0921,-1.6805,0;-2.6836,-4.3168,0;-3.5577,-2.818,0;-3.546,-4.8231,0;5.1025,-1.6804,0;-4.429,-3.3192,0;.592,-.8146,0;-.9578,-1.3181,0;-2.6938,-1.3168,0;1.4316,-4.6739,0;.5678,-5.1777,0;1.592,-.8145,0;-.3004,-4.6815,0;-2.6713,-6.3181,0;-6.1237,-8.3382,0;-6.9984,-6.8432,0;6.6025,-2.5463,0;-6.161,-3.3268,0;-4.4033,-6.3281,0;-5.2664,-6.8332,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-3.5591,-1.818,0;2.0921,-1.6805,0;-1.1642,-5.1852,0;-3.5402,-5.8231,0;-6.1295,-7.3382,0;2.0919,.0515,0;-.3047,-3.6815,0;6.1025,-1.6803,0;-5.2972,-2.823,0;3.339,-2.9806,0;3.3388,-.3803,0;4.8435,-2.9816,0;4.8434,-.3791,0;.1545,.4755,0;-2.2527,-3.0656,0;-4.8498,-4.5775,0;-1.8258,.6969,0;1.8657,-4.9221,0;1.4295,-4.1739,0;.57,-5.6777,0;-2.9187,-6.7525,0;-2.4238,-5.8836,0;-2.2368,-6.5656,0;-5.6237,-8.3353,0;-6.6237,-8.3411,0;-6.1208,-8.8381,0;-7.2459,-7.2777,0;-6.7509,-6.4087,0;-7.4329,-6.5957,0;6.1695,-2.7963,0;7.0355,-2.2963,0;6.8525,-2.9793,0;-5.9091,-3.7587,0;-6.4129,-2.8949,0;-6.5929,-3.5787,0;-4.6558,-5.8966,0;-4.1508,-6.7597,0;-5.0139,-7.2647,0;-5.5189,-6.4016,0;.1545,-2.1049,0;-3.9925,-1.5686,0;1.8421,-2.1136,0;-1.162,-5.6852,0;
Duplicates	CHEMBL5189342_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189342_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189342_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189342_p0.sdf