CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193705_p0 (2536231)

Formula C₃₁H₃₅N₇O₃

MW 553.66

InChIKey NJDDZEHHBDDDSU-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.84

logP 4.1796

PSA 104.62

MR 170.261

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.59894

PM7_Total_Energy_ev -6467.85274

PM7_Electronic_Energy_ev -69769.63571

PM7_Dipole_Debye 4.68872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.165

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 509.95

PM7_COSMO_Volue_cubic_ang 684.5

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 8.165

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 2.856247374602736

OPENEYE_Name ~{N}-[3-[[5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)Cn2c3c(cnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)C)c(cc2=O)CC

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Cn1c(=O)cc(c2c1nc(nc2)Nc1ccc(cc1OC)N1CCN(CC1)C)CC

InChI 1/C31H35N7O3/c1-5-22-17-29(40)38(20-21-8-7-9-23(16-21)33-28(39)6-2)30-25(22)19-32-31(35-30)34-26-11-10-24(18-27(26)41-4)37-14-12-36(3)13-15-37/h6-11,16-19H,2,5,12-15,20H2,1,3-4H3,(H,33,39)(H,32,34,35)/f/h33-34H

InChI_3D 1S/C31H35N7O3/c1-5-22-17-29(40)38(20-21-8-7-9-23(16-21)33-28(39)6-2)30-25(22)19-32-31(35-30)34-26-11-10-24(18-27(26)41-4)37-14-12-36(3)13-15-37/h6-11,16-19H,2,5,12-15,20H2,1,3-4H3,(H,33,39)(H,32,34,35)

AuxInfo 1/1/N:27,20,28,29,31,21,1,2,4,3,5,25,26,23,24,6,17,7,8,30,10,18,12,11,9,13,14,22,19,15,16,32,38,37,33,36,34,35,40,39,41/E:(12,13)(14,15)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s2d6;s3d7;d4s6;s5;s7d13;s9;;;s9d17;s17;;d20;s21;;;s23;s24;;;;s10;s18s27;s8d16;d15s16;s11s23s24;s15s19s30;s25s26s28;s13s16;s12s22;d19;d22;s14s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s37;s38;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-6.072,1.4994,0;-.8714,-4.5063,0;-5.2053,1.0005,0;-.0015,-3.0051,0;-6.9418,-.002,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-6.9403,1.0032,0;.0029,-4.0102,0;-5.2068,-.0047,0;-6.0751,-.511,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;3.467,-4.0156,0;2.6001,-4.5143,0;1.7349,-4.0129,0;-8.671,1.006,0;-7.7991,2.5058,0;-9.5399,1.5111,0;-8.668,3.0109,0;-.8789,3.5102,0;-10.4073,3.0186,0;-6.9434,-2.0097,0;-.8711,-1.5011,0;-.8763,2.5102,0;-3.4748,1.0035,0;-2.6069,-.5,0;-7.8048,1.5058,0;-.871,-.5011,0;-9.5427,2.5161,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0767,-1.511,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-6.0713,1.9994,0;-.8736,-5.0063,0;-4.7723,1.2505,0;.4312,-2.7545,0;-7.376,-.2501,0;-2.6069,2.0113,0;.4316,1.2558,0;3.8996,-4.2663,0;3.4677,-3.5156,0;2.5994,-5.0143,0;-8.35,.6226,0;-8.9932,.6236,0;-7.6263,2.9749,0;-7.3071,2.4166,0;-9.7114,1.0414,0;-10.0324,1.5975,0;-8.9868,3.3961,0;-8.3448,3.3923,0;-.3789,3.5115,0;-1.3789,3.5089,0;-.8803,4.0102,0;-10.6585,2.5864,0;-10.156,3.4509,0;-10.8395,3.2699,0;-7.1928,-1.5763,0;-7.3768,-2.259,0;-6.6941,-2.4431,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.3763,2.5089,0;-.3763,2.5115,0;-4.3394,-1.0034,0;.8673,-5.0116,0;

Duplicates CHEMBL5193705_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p0.sdf

Formula	C₃₁H₃₅N₇O₃
MW	553.66
InChIKey	NJDDZEHHBDDDSU-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.84
logP	4.1796
PSA	104.62
MR	170.261
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.59894
PM7_Total_Energy_ev	-6467.85274
PM7_Electronic_Energy_ev	-69769.63571
PM7_Dipole_Debye	4.68872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.165
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	509.95
PM7_COSMO_Volue_cubic_ang	684.5
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	8.165
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	2.856247374602736
OPENEYE_Name	~{N}-[3-[[5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)Cn2c3c(cnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)C)c(cc2=O)CC
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Cn1c(=O)cc(c2c1nc(nc2)Nc1ccc(cc1OC)N1CCN(CC1)C)CC
InChI	1/C31H35N7O3/c1-5-22-17-29(40)38(20-21-8-7-9-23(16-21)33-28(39)6-2)30-25(22)19-32-31(35-30)34-26-11-10-24(18-27(26)41-4)37-14-12-36(3)13-15-37/h6-11,16-19H,2,5,12-15,20H2,1,3-4H3,(H,33,39)(H,32,34,35)/f/h33-34H
InChI_3D	1S/C31H35N7O3/c1-5-22-17-29(40)38(20-21-8-7-9-23(16-21)33-28(39)6-2)30-25(22)19-32-31(35-30)34-26-11-10-24(18-27(26)41-4)37-14-12-36(3)13-15-37/h6-11,16-19H,2,5,12-15,20H2,1,3-4H3,(H,33,39)(H,32,34,35)
AuxInfo	1/1/N:27,20,28,29,31,21,1,2,4,3,5,25,26,23,24,6,17,7,8,30,10,18,12,11,9,13,14,22,19,15,16,32,38,37,33,36,34,35,40,39,41/E:(12,13)(14,15)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s2d6;s3d7;d4s6;s5;s7d13;s9;;;s9d17;s17;;d20;s21;;;s23;s24;;;;s10;s18s27;s8d16;d15s16;s11s23s24;s15s19s30;s25s26s28;s13s16;s12s22;d19;d22;s14s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s37;s38;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-6.072,1.4994,0;-.8714,-4.5063,0;-5.2053,1.0005,0;-.0015,-3.0051,0;-6.9418,-.002,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-6.9403,1.0032,0;.0029,-4.0102,0;-5.2068,-.0047,0;-6.0751,-.511,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;3.467,-4.0156,0;2.6001,-4.5143,0;1.7349,-4.0129,0;-8.671,1.006,0;-7.7991,2.5058,0;-9.5399,1.5111,0;-8.668,3.0109,0;-.8789,3.5102,0;-10.4073,3.0186,0;-6.9434,-2.0097,0;-.8711,-1.5011,0;-.8763,2.5102,0;-3.4748,1.0035,0;-2.6069,-.5,0;-7.8048,1.5058,0;-.871,-.5011,0;-9.5427,2.5161,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0767,-1.511,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-6.0713,1.9994,0;-.8736,-5.0063,0;-4.7723,1.2505,0;.4312,-2.7545,0;-7.376,-.2501,0;-2.6069,2.0113,0;.4316,1.2558,0;3.8996,-4.2663,0;3.4677,-3.5156,0;2.5994,-5.0143,0;-8.35,.6226,0;-8.9932,.6236,0;-7.6263,2.9749,0;-7.3071,2.4166,0;-9.7114,1.0414,0;-10.0324,1.5975,0;-8.9868,3.3961,0;-8.3448,3.3923,0;-.3789,3.5115,0;-1.3789,3.5089,0;-.8803,4.0102,0;-10.6585,2.5864,0;-10.156,3.4509,0;-10.8395,3.2699,0;-7.1928,-1.5763,0;-7.3768,-2.259,0;-6.6941,-2.4431,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.3763,2.5089,0;-.3763,2.5115,0;-4.3394,-1.0034,0;.8673,-5.0116,0;
Duplicates	CHEMBL5193705_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p0.sdf