CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196685_p0 (2539495)

Formula C₃₁H₂₈ClN₇O₂

MW 566.06

InChIKey QPXVSBSNCYBNFT-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 6.8971

PSA 115.04

MR 164.055

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.26596

PM7_Total_Energy_ev -6345.19878

PM7_Electronic_Energy_ev -60504.18361

PM7_Dipole_Debye 9.70986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.197

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 561.52

PM7_COSMO_Volue_cubic_ang 651.66

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.197

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 2.9038345781466113

OPENEYE_Name ~{N}-[3-[[5-chloro-4-(1~{H}-indol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(~{E})-4-(dimethylamino)but-3-enoyl]amino]benzamide

SMILES c1ccc2c(c1)cc([nH]2)c3c(cnc(n3)Nc4cccc(c4)NC(=O)c5ccc(cc5)NC(=O)CC=CN(C)C)Cl

Canonical_SMILES CN(/C=C/CC(=O)Nc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1ncc(c(n1)c1cc2c([nH]1)cccc2)Cl)C

InChI 1/C31H28ClN7O2/c1-39(2)16-6-11-28(40)34-22-14-12-20(13-15-22)30(41)35-23-8-5-9-24(18-23)36-31-33-19-25(32)29(38-31)27-17-21-7-3-4-10-26(21)37-27/h3-10,12-19,37H,11H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,38)/f/h34-36H

InChI_3D 1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)34-22-14-12-20(13-15-22)30(41)35-23-8-5-9-24(18-23)36-31-33-19-25(32)29(38-31)27-17-21-7-3-4-10-26(21)37-27/h3-10,12-19,37H,11H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,38)/b16-6+

AuxInfo 1/1/N:29,30,1,2,3,25,4,9,8,7,31,5,6,10,11,26,12,13,14,16,15,18,20,19,21,17,23,28,22,27,24,41,32,37,36,35,34,33,38,40,39/E:(1,2)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;s3;d5;s6;;;;d4s12;s5d6;d7s15;s10d11;s8d13;d9s13;d14;s21;d12s22;;;w25;s16;;;;s25s28;s14d24;d22s24;s17s23;s19s24;s20s27;s18s28;s26s29s30;d27;d28;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s34;s35;s36;s37;/rC:;0,1.0058,0;5.7812,-3.832,0;.868,-.4978,0;1.2697,-4.6918,0;1.2721,-2.9568,0;.868,1.5138,0;6.2799,-2.9652,0;4.776,-3.8306,0;.2645,-4.6904,0;.2669,-2.9554,0;2.6938,-.3125,0;4.7784,-2.0956,0;5.7884,1.3698,0;1.736,-.0012,0;1.7684,-3.825,0;1.736,1.0058,0;-.242,-3.8222,0;5.7836,-2.097,0;4.2695,-2.9624,0;4.7833,1.3698,0;4.2858,.5024,0;3.2858,.5023,0;5.7885,-.365,0;-3.7432,-4.6834,0;-4.242,-3.8167,0;2.7684,-3.8264,0;-1.7432,-4.6862,0;-5.7432,-4.6806,0;-5.7408,-2.9486,0;-2.7432,-4.6848,0;6.296,.5025,0;4.7834,-.365,0;2.6938,1.3169,0;6.2861,-1.2324,0;3.2695,-2.961,0;-1.242,-3.8208,0;-5.242,-3.8153,0;3.2672,-4.6931,0;-1.2444,-5.5529,0;4.2821,2.2351,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0313,-4.265,0;.8677,-.9978,0;1.5197,-5.1248,0;1.5233,-2.5245,0;.868,2.0138,0;6.7799,-2.9659,0;4.5267,-4.264,0;.0151,-5.1238,0;.0187,-2.5213,0;2.8483,-.788,0;4.5303,-1.6615,0;6.0372,1.8036,0;-3.9938,-5.1161,0;-3.9914,-3.384,0;-5.3106,-4.9312,0;-6.1759,-4.43,0;-5.9938,-5.1133,0;-6.1742,-3.198,0;-5.3075,-2.6992,0;-5.9902,-2.5152,0;-2.7425,-4.1848,0;-2.7439,-5.1848,0;2.8483,1.7924,0;6.7861,-1.2338,0;3.0201,-2.5277,0;-1.4914,-3.3875,0;

Duplicates CHEMBL5196685_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p0.sdf

Formula	C₃₁H₂₈ClN₇O₂
MW	566.06
InChIKey	QPXVSBSNCYBNFT-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	6.8971
PSA	115.04
MR	164.055
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.26596
PM7_Total_Energy_ev	-6345.19878
PM7_Electronic_Energy_ev	-60504.18361
PM7_Dipole_Debye	9.70986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.197
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	561.52
PM7_COSMO_Volue_cubic_ang	651.66
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.197
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	2.9038345781466113
OPENEYE_Name	~{N}-[3-[[5-chloro-4-(1~{H}-indol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(~{E})-4-(dimethylamino)but-3-enoyl]amino]benzamide
SMILES	c1ccc2c(c1)cc([nH]2)c3c(cnc(n3)Nc4cccc(c4)NC(=O)c5ccc(cc5)NC(=O)CC=CN(C)C)Cl
Canonical_SMILES	CN(/C=C/CC(=O)Nc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1ncc(c(n1)c1cc2c([nH]1)cccc2)Cl)C
InChI	1/C31H28ClN7O2/c1-39(2)16-6-11-28(40)34-22-14-12-20(13-15-22)30(41)35-23-8-5-9-24(18-23)36-31-33-19-25(32)29(38-31)27-17-21-7-3-4-10-26(21)37-27/h3-10,12-19,37H,11H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,38)/f/h34-36H
InChI_3D	1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)34-22-14-12-20(13-15-22)30(41)35-23-8-5-9-24(18-23)36-31-33-19-25(32)29(38-31)27-17-21-7-3-4-10-26(21)37-27/h3-10,12-19,37H,11H2,1-2H3,(H,34,40)(H,35,41)(H,33,36,38)/b16-6+
AuxInfo	1/1/N:29,30,1,2,3,25,4,9,8,7,31,5,6,10,11,26,12,13,14,16,15,18,20,19,21,17,23,28,22,27,24,41,32,37,36,35,34,33,38,40,39/E:(1,2)(12,13)(14,15)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;s3;d5;s6;;;;d4s12;s5d6;d7s15;s10d11;s8d13;d9s13;d14;s21;d12s22;;;w25;s16;;;;s25s28;s14d24;d22s24;s17s23;s19s24;s20s27;s18s28;s26s29s30;d27;d28;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s34;s35;s36;s37;/rC:;0,1.0058,0;5.7812,-3.832,0;.868,-.4978,0;1.2697,-4.6918,0;1.2721,-2.9568,0;.868,1.5138,0;6.2799,-2.9652,0;4.776,-3.8306,0;.2645,-4.6904,0;.2669,-2.9554,0;2.6938,-.3125,0;4.7784,-2.0956,0;5.7884,1.3698,0;1.736,-.0012,0;1.7684,-3.825,0;1.736,1.0058,0;-.242,-3.8222,0;5.7836,-2.097,0;4.2695,-2.9624,0;4.7833,1.3698,0;4.2858,.5024,0;3.2858,.5023,0;5.7885,-.365,0;-3.7432,-4.6834,0;-4.242,-3.8167,0;2.7684,-3.8264,0;-1.7432,-4.6862,0;-5.7432,-4.6806,0;-5.7408,-2.9486,0;-2.7432,-4.6848,0;6.296,.5025,0;4.7834,-.365,0;2.6938,1.3169,0;6.2861,-1.2324,0;3.2695,-2.961,0;-1.242,-3.8208,0;-5.242,-3.8153,0;3.2672,-4.6931,0;-1.2444,-5.5529,0;4.2821,2.2351,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0313,-4.265,0;.8677,-.9978,0;1.5197,-5.1248,0;1.5233,-2.5245,0;.868,2.0138,0;6.7799,-2.9659,0;4.5267,-4.264,0;.0151,-5.1238,0;.0187,-2.5213,0;2.8483,-.788,0;4.5303,-1.6615,0;6.0372,1.8036,0;-3.9938,-5.1161,0;-3.9914,-3.384,0;-5.3106,-4.9312,0;-6.1759,-4.43,0;-5.9938,-5.1133,0;-6.1742,-3.198,0;-5.3075,-2.6992,0;-5.9902,-2.5152,0;-2.7425,-4.1848,0;-2.7439,-5.1848,0;2.8483,1.7924,0;6.7861,-1.2338,0;3.0201,-2.5277,0;-1.4914,-3.3875,0;
Duplicates	CHEMBL5196685_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196685_p0.sdf