CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195526_p0 (2538258)

Formula C₂₃H₂₉N₇O₃

MW 451.53

InChIKey DKWFDECHIQFYMQ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 0.59

logP 0.8919

PSA 104.5

MR 137.152

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.58453

PM7_Total_Energy_ev -5406.615

PM7_Electronic_Energy_ev -49068.1471

PM7_Dipole_Debye 4.50858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 464.47

PM7_COSMO_Volue_cubic_ang 530.89

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.6234317360943895

OPENEYE_Name 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxo-pyrido[2,3-d]pyrimidin-5-yl]amino]-~{N}-(m-tolyl)acetamide

SMILES c1cc(cc(c1)NC(=O)CNc2cc(nc3c2c(=O)n(c(=O)n3C)C)N4CCN(CC4)C)C

Canonical_SMILES CN1CCN(CC1)c1cc(NCC(=O)Nc2cccc(c2)C)c2c(n1)n(C)c(=O)n(c2=O)C

InChI 1/C23H29N7O3/c1-15-6-5-7-16(12-15)25-19(31)14-24-17-13-18(30-10-8-27(2)9-11-30)26-21-20(17)22(32)29(4)23(33)28(21)3/h5-7,12-13H,8-11,14H2,1-4H3,(H,24,26)(H,25,31)/f/h24-25H

InChI_3D 1S/C23H29N7O3/c1-15-6-5-7-16(12-15)25-19(31)14-24-17-13-18(30-10-8-27(2)9-11-30)26-21-20(17)22(32)29(4)23(33)28(21)3/h5-7,12-13H,8-11,14H2,1-4H3,(H,24,26)(H,25,31)

AuxInfo 1/1/N:19,22,20,21,1,2,3,17,18,15,16,4,5,23,7,8,9,10,14,6,11,12,13,30,29,24,28,25,27,26,33,31,32/E:(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;s6;;;;;s15;s16;s7;;;;s14;d10s11;s11s13s20;s10s15s16;s12s13s21;s17s18s22;s8s14;s9s23;d12;d13;d14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;s30;/rC:-3.4727,5.0212,0;-4.3373,4.5187,0;-2.6021,4.5186,0;-3.4696,3.0161,0;0,1.0057,0;1.7358,1.0057,0;-4.3402,3.5187,0;-2.5962,3.5135,0;.8679,1.5135,0;;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;-5.2069,3.0199,0;2.6036,-2.2489,0;4.3394,1.5081,0;-3.4701,-2.01,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-2.6048,-1.5088,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-3.4734,5.5212,0;-4.7703,4.7687,0;-2.1699,4.7699,0;-3.4711,2.5161,0;-.4337,1.2544,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;-4.9575,2.5866,0;-5.4563,3.4533,0;-5.6403,2.7706,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-3.2195,-2.4427,0;-3.7207,-1.5774,0;-3.9027,-2.2606,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;

Duplicates CHEMBL5195526_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p0.sdf

Formula	C₂₃H₂₉N₇O₃
MW	451.53
InChIKey	DKWFDECHIQFYMQ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	0.59
logP	0.8919
PSA	104.5
MR	137.152
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.58453
PM7_Total_Energy_ev	-5406.615
PM7_Electronic_Energy_ev	-49068.1471
PM7_Dipole_Debye	4.50858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	464.47
PM7_COSMO_Volue_cubic_ang	530.89
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.6234317360943895
OPENEYE_Name	2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxo-pyrido[2,3-d]pyrimidin-5-yl]amino]-~{N}-(m-tolyl)acetamide
SMILES	c1cc(cc(c1)NC(=O)CNc2cc(nc3c2c(=O)n(c(=O)n3C)C)N4CCN(CC4)C)C
Canonical_SMILES	CN1CCN(CC1)c1cc(NCC(=O)Nc2cccc(c2)C)c2c(n1)n(C)c(=O)n(c2=O)C
InChI	1/C23H29N7O3/c1-15-6-5-7-16(12-15)25-19(31)14-24-17-13-18(30-10-8-27(2)9-11-30)26-21-20(17)22(32)29(4)23(33)28(21)3/h5-7,12-13H,8-11,14H2,1-4H3,(H,24,26)(H,25,31)/f/h24-25H
InChI_3D	1S/C23H29N7O3/c1-15-6-5-7-16(12-15)25-19(31)14-24-17-13-18(30-10-8-27(2)9-11-30)26-21-20(17)22(32)29(4)23(33)28(21)3/h5-7,12-13H,8-11,14H2,1-4H3,(H,24,26)(H,25,31)
AuxInfo	1/1/N:19,22,20,21,1,2,3,17,18,15,16,4,5,23,7,8,9,10,14,6,11,12,13,30,29,24,28,25,27,26,33,31,32/E:(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;s6;;;;;s15;s16;s7;;;;s14;d10s11;s11s13s20;s10s15s16;s12s13s21;s17s18s22;s8s14;s9s23;d12;d13;d14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;s30;/rC:-3.4727,5.0212,0;-4.3373,4.5187,0;-2.6021,4.5186,0;-3.4696,3.0161,0;0,1.0057,0;1.7358,1.0057,0;-4.3402,3.5187,0;-2.5962,3.5135,0;.8679,1.5135,0;;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;-5.2069,3.0199,0;2.6036,-2.2489,0;4.3394,1.5081,0;-3.4701,-2.01,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-2.6048,-1.5088,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-3.4734,5.5212,0;-4.7703,4.7687,0;-2.1699,4.7699,0;-3.4711,2.5161,0;-.4337,1.2544,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;-4.9575,2.5866,0;-5.4563,3.4533,0;-5.6403,2.7706,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-3.2195,-2.4427,0;-3.7207,-1.5774,0;-3.9027,-2.2606,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;
Duplicates	CHEMBL5195526_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195526_p0.sdf