CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17041_t0 (13292)

Formula C₂₄H₂₁Cl₂N₅O₂

MW 482.37

InChIKey XZEJMVDCQZRHLN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.3694

PSA 75.51

MR 134.464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.33804

PM7_Total_Energy_ev -5284.88035

PM7_Electronic_Energy_ev -44598.63618

PM7_Dipole_Debye 7.97603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.128

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 456.93

PM7_COSMO_Volue_cubic_ang 534.17

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.128

PM7_Energy_Gap_ev 6.775

PM7_Global_Hardness_ev 3.3875

PM7_Global_Softness_ev 0.2952029520295203

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -0.846875

PM7_Electrophilicity_ev 3.316950590405904

OPENEYE_Name (2~{E})-6-(2,6-dichlorophenyl)-8-methyl-2-(4-morpholinophenyl)imino-3~{H}-pyrido[2,3-d]pyrimidin-7-one

SMILES c1cc(c(c(c1)Cl)c2cc3c[nH]c(=Nc4ccc(cc4)N5CCOCC5)nc3n(c2=O)C)Cl

Canonical_SMILES Clc1cccc(c1c1cc2c[nH]/c(=Nc3ccc(cc3)N3CCOCC3)/nc2n(c1=O)C)Cl

InChI 1/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)/f/h27H

InChI_3D 1S/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)

AuxInfo 1/1/N:24,1,6,7,2,3,4,5,20,21,22,23,13,14,16,9,10,15,11,12,8,17,18,19,32,33,27,26,25,29,28,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;s8d13;s13d14;s16;s15;;;;s20;s21;;d17s19;s9w19;s14s19;s10s20s21;s17s18s24;d18;s22s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s27;/rC:2.5963,2.5167,0;-5.2055,-2.0022,0;-3.4705,-1.9997,0;-5.2041,-3.0074,0;-3.4691,-3.0049,0;1.7272,3.0114,0;2.5996,1.5115,0;.8646,1.5059,0;-4.3387,-1.5034,0;-4.3358,-3.5138,0;.8614,2.5111,0;1.7337,1.001,0;-.8736,1.5102,0;-2.6069,1.5113,0;-.0013,1.0057,0;-1.739,1.0035,0;-1.7377,-.0022,0;;-3.4748,-.0022,0;-5.2012,-5.0126,0;-3.4662,-5.0101,0;-5.1998,-6.0178,0;-3.4648,-6.0153,0;-.8711,-1.5011,0;-2.6069,-.5,0;-4.3401,-.5034,0;-3.4748,1.0035,0;-4.3344,-4.5138,0;-.871,-.5011,0;.866,-.5001,0;-4.3316,-6.5242,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-5.6385,-1.7521,0;-3.0382,-1.7485,0;-5.6375,-3.2567,0;-3.035,-3.253,0;1.7256,3.5114,0;3.0341,1.2642,0;-.8749,2.0102,0;-2.6069,2.0113,0;-5.372,-4.5426,0;-5.6936,-5.0996,0;-2.9736,-5.0957,0;-3.2968,-4.5397,0;-5.6921,-5.9307,0;-5.372,-6.4872,0;-3.2913,-6.4842,0;-2.9727,-5.9268,0;-.3711,-1.5012,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-3.9085,1.2522,0;

Duplicates DB17041_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t0.sdf

Formula	C₂₄H₂₁Cl₂N₅O₂
MW	482.37
InChIKey	XZEJMVDCQZRHLN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.3694
PSA	75.51
MR	134.464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.33804
PM7_Total_Energy_ev	-5284.88035
PM7_Electronic_Energy_ev	-44598.63618
PM7_Dipole_Debye	7.97603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.128
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	456.93
PM7_COSMO_Volue_cubic_ang	534.17
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.128
PM7_Energy_Gap_ev	6.775
PM7_Global_Hardness_ev	3.3875
PM7_Global_Softness_ev	0.2952029520295203
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-0.846875
PM7_Electrophilicity_ev	3.316950590405904
OPENEYE_Name	(2~{E})-6-(2,6-dichlorophenyl)-8-methyl-2-(4-morpholinophenyl)imino-3~{H}-pyrido[2,3-d]pyrimidin-7-one
SMILES	c1cc(c(c(c1)Cl)c2cc3c[nH]c(=Nc4ccc(cc4)N5CCOCC5)nc3n(c2=O)C)Cl
Canonical_SMILES	Clc1cccc(c1c1cc2c[nH]/c(=Nc3ccc(cc3)N3CCOCC3)/nc2n(c1=O)C)Cl
InChI	1/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)/f/h27H
InChI_3D	1S/C24H21Cl2N5O2/c1-30-22-15(13-18(23(30)32)21-19(25)3-2-4-20(21)26)14-27-24(29-22)28-16-5-7-17(8-6-16)31-9-11-33-12-10-31/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)
AuxInfo	1/1/N:24,1,6,7,2,3,4,5,20,21,22,23,13,14,16,9,10,15,11,12,8,17,18,19,32,33,27,26,25,29,28,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;s8d13;s13d14;s16;s15;;;;s20;s21;;d17s19;s9w19;s14s19;s10s20s21;s17s18s24;d18;s22s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s27;/rC:2.5963,2.5167,0;-5.2055,-2.0022,0;-3.4705,-1.9997,0;-5.2041,-3.0074,0;-3.4691,-3.0049,0;1.7272,3.0114,0;2.5996,1.5115,0;.8646,1.5059,0;-4.3387,-1.5034,0;-4.3358,-3.5138,0;.8614,2.5111,0;1.7337,1.001,0;-.8736,1.5102,0;-2.6069,1.5113,0;-.0013,1.0057,0;-1.739,1.0035,0;-1.7377,-.0022,0;;-3.4748,-.0022,0;-5.2012,-5.0126,0;-3.4662,-5.0101,0;-5.1998,-6.0178,0;-3.4648,-6.0153,0;-.8711,-1.5011,0;-2.6069,-.5,0;-4.3401,-.5034,0;-3.4748,1.0035,0;-4.3344,-4.5138,0;-.871,-.5011,0;.866,-.5001,0;-4.3316,-6.5242,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-5.6385,-1.7521,0;-3.0382,-1.7485,0;-5.6375,-3.2567,0;-3.035,-3.253,0;1.7256,3.5114,0;3.0341,1.2642,0;-.8749,2.0102,0;-2.6069,2.0113,0;-5.372,-4.5426,0;-5.6936,-5.0996,0;-2.9736,-5.0957,0;-3.2968,-4.5397,0;-5.6921,-5.9307,0;-5.372,-6.4872,0;-3.2913,-6.4842,0;-2.9727,-5.9268,0;-.3711,-1.5012,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-3.9085,1.2522,0;
Duplicates	DB17041_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17041_t0.sdf