CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193705_p7 (2536232)

Formula C₃₁H₃₆N₇O₃

MW 554.67

InChIKey NJDDZEHHBDDDSU-NLPNNWEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.84

logP 4.3938

PSA 105.82

MR 171.224

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.07718

PM7_Total_Energy_ev -6474.91551

PM7_Electronic_Energy_ev -71229.84161

PM7_Dipole_Debye 25.69485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.548

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 502.66

PM7_COSMO_Volue_cubic_ang 687.84

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 10.548

PM7_Energy_Gap_ev 6.761

PM7_Global_Hardness_ev 3.3805

PM7_Global_Softness_ev 0.29581422866439877

PM7_Chemical_Potential_ev -7.1675

PM7_Electronigativity_ev 7.1675

PM7_Back_Donation_Energy_ev -0.845125

PM7_Electrophilicity_ev 7.59844050436326

OPENEYE_Name ~{N}-[3-[[5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C)c(cc2=O)CC

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Cn1c(=O)cc(c2c1nc(nc2)Nc1ccc(cc1OC)N1CC[NH+](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)/p+1/fC31H36N7O3/h33-34,36H/q+1

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)/p+1

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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-3.4645,-3.0022,0;-.8714,-4.5063,0;-3.466,-2.0022,0;-.0015,-3.0051,0;-5.1996,-3.0098,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-4.3269,-3.5085,0;.0029,-4.0102,0;-4.3387,-1.5034,0;-5.2099,-2.0047,0;-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;-5.1856,-5.0112,0;-3.4508,-5.0011,0;-5.1797,-6.0163,0;-3.4449,-6.0062,0;-.8789,3.5102,0;-5.429,-7.8636,0;-6.942,-2.0122,0;-.8711,-1.5011,0;-.8763,2.5102,0;-3.4748,1.0035,0;-2.6069,-.5,0;-4.3211,-4.5085,0;-.871,-.5011,0;-4.3094,-6.5187,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0781,-1.5085,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-3.0304,-3.2504,0;-.8736,-5.0063,0;-3.0337,-1.751,0;.4312,-2.7545,0;-5.6308,-3.2629,0;-2.6069,2.0113,0;.4316,1.2558,0;3.8996,-4.2663,0;3.4677,-3.5156,0;2.5994,-5.0143,0;-5.3584,-4.542,0;-5.6775,-5.1004,0;-2.9578,-5.0846,0;-3.2834,-4.5299,0;-5.6725,-5.9314,0;-5.3498,-6.4864,0;-3.2694,-6.4743,0;-2.9532,-5.9155,0;-.3789,3.5115,0;-1.3789,3.5089,0;-.8803,4.0102,0;-5.8133,-7.5437,0;-5.0448,-8.1835,0;-5.7489,-8.2479,0;-6.6901,-2.4442,0;-7.1939,-1.5803,0;-7.3739,-2.2641,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.3763,2.5089,0;-.3763,2.5115,0;-4.7735,-.254,0;.8673,-5.0116,0;-3.985,-6.8992,0;

Duplicates CHEMBL5193705_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p7.sdf

Formula	C₃₁H₃₆N₇O₃
MW	554.67
InChIKey	NJDDZEHHBDDDSU-NLPNNWEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.84
logP	4.3938
PSA	105.82
MR	171.224
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.07718
PM7_Total_Energy_ev	-6474.91551
PM7_Electronic_Energy_ev	-71229.84161
PM7_Dipole_Debye	25.69485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.548
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	502.66
PM7_COSMO_Volue_cubic_ang	687.84
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	10.548
PM7_Energy_Gap_ev	6.761
PM7_Global_Hardness_ev	3.3805
PM7_Global_Softness_ev	0.29581422866439877
PM7_Chemical_Potential_ev	-7.1675
PM7_Electronigativity_ev	7.1675
PM7_Back_Donation_Energy_ev	-0.845125
PM7_Electrophilicity_ev	7.59844050436326
OPENEYE_Name	~{N}-[3-[[5-ethyl-2-[2-methoxy-4-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C)c(cc2=O)CC
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Cn1c(=O)cc(c2c1nc(nc2)Nc1ccc(cc1OC)N1CC[NH+](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)/p+1/fC31H36N7O3/h33-34,36H/q+1
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)/p+1
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:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-3.4645,-3.0022,0;-.8714,-4.5063,0;-3.466,-2.0022,0;-.0015,-3.0051,0;-5.1996,-3.0098,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-4.3269,-3.5085,0;.0029,-4.0102,0;-4.3387,-1.5034,0;-5.2099,-2.0047,0;-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;-5.1856,-5.0112,0;-3.4508,-5.0011,0;-5.1797,-6.0163,0;-3.4449,-6.0062,0;-.8789,3.5102,0;-5.429,-7.8636,0;-6.942,-2.0122,0;-.8711,-1.5011,0;-.8763,2.5102,0;-3.4748,1.0035,0;-2.6069,-.5,0;-4.3211,-4.5085,0;-.871,-.5011,0;-4.3094,-6.5187,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0781,-1.5085,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-3.0304,-3.2504,0;-.8736,-5.0063,0;-3.0337,-1.751,0;.4312,-2.7545,0;-5.6308,-3.2629,0;-2.6069,2.0113,0;.4316,1.2558,0;3.8996,-4.2663,0;3.4677,-3.5156,0;2.5994,-5.0143,0;-5.3584,-4.542,0;-5.6775,-5.1004,0;-2.9578,-5.0846,0;-3.2834,-4.5299,0;-5.6725,-5.9314,0;-5.3498,-6.4864,0;-3.2694,-6.4743,0;-2.9532,-5.9155,0;-.3789,3.5115,0;-1.3789,3.5089,0;-.8803,4.0102,0;-5.8133,-7.5437,0;-5.0448,-8.1835,0;-5.7489,-8.2479,0;-6.6901,-2.4442,0;-7.1939,-1.5803,0;-7.3739,-2.2641,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.3763,2.5089,0;-.3763,2.5115,0;-4.7735,-.254,0;.8673,-5.0116,0;-3.985,-6.8992,0;
Duplicates	CHEMBL5193705_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193705_p7.sdf