CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07250 (6655)

Formula C₂₀H₁₉ClN₄O₅

MW 430.85

InChIKey HMKLUOPMOJOUDZ-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 4.5177

PSA 95.99

MR 111.668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.32986

PM7_Total_Energy_ev -5198.16404

PM7_Electronic_Energy_ev -44277.02919

PM7_Dipole_Debye 1.45524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 384.88

PM7_COSMO_Volue_cubic_ang 476.07

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 2.8134560582423296

OPENEYE_Name ~{N}4-(5-chloro-1,3-benzodioxol-4-yl)-~{N}2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

SMILES c1cc(c(c2c1OCO2)Nc3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC)Cl

Canonical_SMILES COc1cc(Nc2nccc(n2)Nc2c(Cl)ccc3c2OCO3)cc(c1OC)OC

InChI 1/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)/f/h23-24H

InChI_3D 1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)

AuxInfo 1/1/N:18,19,20,2,1,3,6,4,5,17,7,14,9,11,12,15,8,13,10,16,30,21,24,23,22,27,28,29,25,26/E:(1,2)(8,9)(14,15)(26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s5;;s1;s8d9;s4;d5;d11s12;s2d8;s3;;;;;;s6d16;d15s16;s8s15;s7s16;s9s17;s10s17;s11s18;s12s19;s13s20;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-2.3897,-3.3794,0;-1.5155,-3.8766,0;;4.3329,1.5001,0;3.4611,.0001,0;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;-2.3844,-2.3737,0;-1.5125,-1.8697,0;5.202,.995,0;4.3301,-.505,0;5.205,-.0101,0;-.6448,-3.3733,0;.8674,-.4976,0;1.7348,1.0051,0;-2.7241,-.7799,0;6.0679,2.4951,0;5.1874,-2.0101,0;6.937,-.0151,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.133,-1.7002,0;-1.7224,-.8847,0;6.068,1.4951,0;4.3243,-1.505,0;6.0696,-.5126,0;.2222,-3.8716,0;-2.8225,-3.6296,0;-1.5138,-4.3766,0;-.4327,-.2506,0;4.3336,2.0001,0;3.027,-.248,0;-.4337,1.2538,0;-3.1997,-.6257,0;-2.6204,-.2908,0;5.5679,2.495,0;6.5679,2.4951,0;6.0679,2.9951,0;5.4399,-1.5785,0;4.9348,-2.4416,0;5.6189,-2.2626,0;7.1858,-.4489,0;6.6883,.4186,0;7.3708,.2336,0;1.3004,-1.7476,0;2.6037,2.0026,0;

Duplicates DB07250

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07250.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07250.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07250.sdf

Formula	C₂₀H₁₉ClN₄O₅
MW	430.85
InChIKey	HMKLUOPMOJOUDZ-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	4.5177
PSA	95.99
MR	111.668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.32986
PM7_Total_Energy_ev	-5198.16404
PM7_Electronic_Energy_ev	-44277.02919
PM7_Dipole_Debye	1.45524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	384.88
PM7_COSMO_Volue_cubic_ang	476.07
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	2.8134560582423296
OPENEYE_Name	~{N}4-(5-chloro-1,3-benzodioxol-4-yl)-~{N}2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILES	c1cc(c(c2c1OCO2)Nc3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC)Cl
Canonical_SMILES	COc1cc(Nc2nccc(n2)Nc2c(Cl)ccc3c2OCO3)cc(c1OC)OC
InChI	1/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)/f/h23-24H
InChI_3D	1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
AuxInfo	1/1/N:18,19,20,2,1,3,6,4,5,17,7,14,9,11,12,15,8,13,10,16,30,21,24,23,22,27,28,29,25,26/E:(1,2)(8,9)(14,15)(26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s5;;s1;s8d9;s4;d5;d11s12;s2d8;s3;;;;;;s6d16;d15s16;s8s15;s7s16;s9s17;s10s17;s11s18;s12s19;s13s20;s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-2.3897,-3.3794,0;-1.5155,-3.8766,0;;4.3329,1.5001,0;3.4611,.0001,0;0,1.0051,0;3.4668,1.0001,0;-.6481,-2.3726,0;-2.3844,-2.3737,0;-1.5125,-1.8697,0;5.202,.995,0;4.3301,-.505,0;5.205,-.0101,0;-.6448,-3.3733,0;.8674,-.4976,0;1.7348,1.0051,0;-2.7241,-.7799,0;6.0679,2.4951,0;5.1874,-2.0101,0;6.937,-.0151,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.133,-1.7002,0;-1.7224,-.8847,0;6.068,1.4951,0;4.3243,-1.505,0;6.0696,-.5126,0;.2222,-3.8716,0;-2.8225,-3.6296,0;-1.5138,-4.3766,0;-.4327,-.2506,0;4.3336,2.0001,0;3.027,-.248,0;-.4337,1.2538,0;-3.1997,-.6257,0;-2.6204,-.2908,0;5.5679,2.495,0;6.5679,2.4951,0;6.0679,2.9951,0;5.4399,-1.5785,0;4.9348,-2.4416,0;5.6189,-2.2626,0;7.1858,-.4489,0;6.6883,.4186,0;7.3708,.2336,0;1.3004,-1.7476,0;2.6037,2.0026,0;
Duplicates	DB07250
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07250.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07250.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07250.sdf