CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187411_p0 (2529319)

Formula C₂₇H₂₉FN₄O₃

MW 476.55

InChIKey HAJATNVPKUEJBO-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.9226

PSA 86.46

MR 138.303

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.63068

PM7_Total_Energy_ev -5803.10791

PM7_Electronic_Energy_ev -49571.2106

PM7_Dipole_Debye 7.80325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 501.98

PM7_COSMO_Volue_cubic_ang 566.2

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 3.2176880199099958

OPENEYE_Name ~{N}-[2-(diethylamino)ethyl]-5-[(~{Z})-[5-(2-fluoro-6-methoxy-phenyl)-2-oxo-indolin-3-ylidene]methyl]-1~{H}-pyrrole-3-carboxamide

SMILES c1cc(c(c(c1)F)c2ccc3c(c2)C(=Cc4cc(c[nH]4)C(=O)NCCN(CC)CC)C(=O)N3)OC

Canonical_SMILES CCN(CCNC(=O)c1c[nH]c(c1)/C=C/1C(=O)Nc2c1cc(cc2)c1c(F)cccc1OC)CC

InChI 1/C27H29FN4O3/c1-4-32(5-2)12-11-29-26(33)18-13-19(30-16-18)15-21-20-14-17(9-10-23(20)31-27(21)34)25-22(28)7-6-8-24(25)35-3/h6-10,13-16,30H,4-5,11-12H2,1-3H3,(H,29,33)(H,31,34)/f/h29,31H

InChI_3D 1S/C27H29FN4O3/c1-4-32(5-2)12-11-29-26(33)18-13-19(30-16-18)15-21-20-14-17(9-10-23(20)31-27(21)34)25-22(28)7-6-8-24(25)35-3/h6-10,13-16,30H,4-5,11-12H2,1-3H3,(H,29,33)(H,31,34)/b21-15-

AuxInfo 1/1/N:21,22,23,24,25,1,5,4,2,3,26,27,7,6,19,8,9,12,16,11,17,15,13,14,10,20,18,35,30,28,29,31,33,32,34/E:(1,2)(4,5)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2d6;s9;s6;s7d8;s3d11;s4d10;d5s10;d7;s11;s17;s16w17;s12;;;;s21;s22;;s26;s8s16;s13s18;s20s26;s24s25s27;d18;d20;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:-2.6048,-1.4986,0;0,1.0058,0;.868,1.5138,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;.868,-.4978,0;5.1184,-2.5422,0;6.3255,-1.4589,0;;-.8653,-.5013,0;1.736,-.0012,0;6.1145,-2.438,0;1.736,1.0058,0;-1.7351,.0027,0;-.8609,-1.5064,0;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.7824,-3.1823,0;9.1433,-7.1098,0;11.7215,-4.7962,0;-2.601,1.5027,0;9.4539,-6.1593,0;10.743,-5.0025,0;8.4287,-3.7202,0;9.0966,-4.4645,0;5.4559,-.9559,0;2.6938,1.3169,0;7.7608,-2.976,0;9.7645,-5.2088,0;4.2858,.5024,0;6.4718,-4.1328,0;-1.735,1.0027,0;.0044,-2.0077,0;-3.0386,-1.7473,0;-.4337,1.2545,0;.868,2.0138,0;-3.0331,-.2479,0;-1.7373,-2.5025,0;.8677,-.9978,0;4.8676,-2.9748,0;6.7827,-1.2564,0;2.6682,-1.6351,0;8.668,-6.9545,0;9.6186,-7.2651,0;8.988,-7.5851,0;11.8246,-5.2854,0;11.6184,-4.307,0;12.2108,-4.6931,0;-2.851,1.0697,0;-2.351,1.9357,0;-3.034,1.7527,0;9.9292,-6.3146,0;8.9786,-6.004,0;10.6399,-4.5132,0;10.8462,-5.4917,0;8.0566,-4.0542,0;8.8009,-3.3863,0;8.7245,-4.7984,0;9.4688,-4.1306,0;5.4031,-.4587,0;2.8483,1.7924,0;7.9161,-2.5007,0;

Duplicates CHEMBL5187411_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p0.sdf

Formula	C₂₇H₂₉FN₄O₃
MW	476.55
InChIKey	HAJATNVPKUEJBO-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.9226
PSA	86.46
MR	138.303
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.63068
PM7_Total_Energy_ev	-5803.10791
PM7_Electronic_Energy_ev	-49571.2106
PM7_Dipole_Debye	7.80325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	501.98
PM7_COSMO_Volue_cubic_ang	566.2
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	3.2176880199099958
OPENEYE_Name	~{N}-[2-(diethylamino)ethyl]-5-[(~{Z})-[5-(2-fluoro-6-methoxy-phenyl)-2-oxo-indolin-3-ylidene]methyl]-1~{H}-pyrrole-3-carboxamide
SMILES	c1cc(c(c(c1)F)c2ccc3c(c2)C(=Cc4cc(c[nH]4)C(=O)NCCN(CC)CC)C(=O)N3)OC
Canonical_SMILES	CCN(CCNC(=O)c1c[nH]c(c1)/C=C/1C(=O)Nc2c1cc(cc2)c1c(F)cccc1OC)CC
InChI	1/C27H29FN4O3/c1-4-32(5-2)12-11-29-26(33)18-13-19(30-16-18)15-21-20-14-17(9-10-23(20)31-27(21)34)25-22(28)7-6-8-24(25)35-3/h6-10,13-16,30H,4-5,11-12H2,1-3H3,(H,29,33)(H,31,34)/f/h29,31H
InChI_3D	1S/C27H29FN4O3/c1-4-32(5-2)12-11-29-26(33)18-13-19(30-16-18)15-21-20-14-17(9-10-23(20)31-27(21)34)25-22(28)7-6-8-24(25)35-3/h6-10,13-16,30H,4-5,11-12H2,1-3H3,(H,29,33)(H,31,34)/b21-15-
AuxInfo	1/1/N:21,22,23,24,25,1,5,4,2,3,26,27,7,6,19,8,9,12,16,11,17,15,13,14,10,20,18,35,30,28,29,31,33,32,34/E:(1,2)(4,5)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2d6;s9;s6;s7d8;s3d11;s4d10;d5s10;d7;s11;s17;s16w17;s12;;;;s21;s22;;s26;s8s16;s13s18;s20s26;s24s25s27;d18;d20;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:-2.6048,-1.4986,0;0,1.0058,0;.868,1.5138,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;.868,-.4978,0;5.1184,-2.5422,0;6.3255,-1.4589,0;;-.8653,-.5013,0;1.736,-.0012,0;6.1145,-2.438,0;1.736,1.0058,0;-1.7351,.0027,0;-.8609,-1.5064,0;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;6.7824,-3.1823,0;9.1433,-7.1098,0;11.7215,-4.7962,0;-2.601,1.5027,0;9.4539,-6.1593,0;10.743,-5.0025,0;8.4287,-3.7202,0;9.0966,-4.4645,0;5.4559,-.9559,0;2.6938,1.3169,0;7.7608,-2.976,0;9.7645,-5.2088,0;4.2858,.5024,0;6.4718,-4.1328,0;-1.735,1.0027,0;.0044,-2.0077,0;-3.0386,-1.7473,0;-.4337,1.2545,0;.868,2.0138,0;-3.0331,-.2479,0;-1.7373,-2.5025,0;.8677,-.9978,0;4.8676,-2.9748,0;6.7827,-1.2564,0;2.6682,-1.6351,0;8.668,-6.9545,0;9.6186,-7.2651,0;8.988,-7.5851,0;11.8246,-5.2854,0;11.6184,-4.307,0;12.2108,-4.6931,0;-2.851,1.0697,0;-2.351,1.9357,0;-3.034,1.7527,0;9.9292,-6.3146,0;8.9786,-6.004,0;10.6399,-4.5132,0;10.8462,-5.4917,0;8.0566,-4.0542,0;8.8009,-3.3863,0;8.7245,-4.7984,0;9.4688,-4.1306,0;5.4031,-.4587,0;2.8483,1.7924,0;7.9161,-2.5007,0;
Duplicates	CHEMBL5187411_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p0.sdf