CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03337_s0_p0 (3618)

Formula C₂₀H₁₈N₄O₂

MW 346.39

InChIKey ZHCAYBOLUMAUQX-PKNHTWFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 5.353

PSA 100.23

MR 102.944

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.59993

PM7_Total_Energy_ev -4033.75428

PM7_Electronic_Energy_ev -29060.85289

PM7_Dipole_Debye 6.64086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 377.51

PM7_COSMO_Volue_cubic_ang 409.17

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.5613647243713733

OPENEYE_Name 1-(4-carbamimidoylphenyl)-3-(4-phenoxyphenyl)urea

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=N)N

Canonical_SMILES O=C(Nc1ccc(cc1)C(=N)N)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)/f/h21,23-24H,22H2

InChI_3D 1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)

AuxInfo 1/1/N:1,2,3,10,11,4,5,6,7,8,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;s4d5;s6d7;s8d9;d10s11;s12d13;s14;;w19;s19;s15s20;s16s20;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.8151,5.2604,0;-6.9476,3.7579,0;-6.9446,5.763,0;-6.0771,4.2605,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-7.8122,4.2604,0;-6.0712,5.2656,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-8.6783,3.7604,0;-4.3391,5.2656,0;-9.5443,4.2604,0;-8.6783,2.7604,0;-5.2052,5.7656,0;-3.4731,5.7656,0;-4.3391,4.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2485,5.5098,0;-6.9484,3.2579,0;-6.9461,6.263,0;-5.6448,4.0092,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-9.9773,4.0104,0;-8.2453,2.5104,0;-9.1113,2.5104,0;-5.2052,6.2656,0;-3.4731,6.2656,0;

Duplicates DB03337_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p0.sdf

Formula	C₂₀H₁₈N₄O₂
MW	346.39
InChIKey	ZHCAYBOLUMAUQX-PKNHTWFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	5.353
PSA	100.23
MR	102.944
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.59993
PM7_Total_Energy_ev	-4033.75428
PM7_Electronic_Energy_ev	-29060.85289
PM7_Dipole_Debye	6.64086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	377.51
PM7_COSMO_Volue_cubic_ang	409.17
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.5613647243713733
OPENEYE_Name	1-(4-carbamimidoylphenyl)-3-(4-phenoxyphenyl)urea
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=N)N
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=N)N)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)/f/h21,23-24H,22H2
InChI_3D	1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)
AuxInfo	1/1/N:1,2,3,10,11,4,5,6,7,8,9,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/F:m/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;s4d5;s6d7;s8d9;d10s11;s12d13;s14;;w19;s19;s15s20;s16s20;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.8151,5.2604,0;-6.9476,3.7579,0;-6.9446,5.763,0;-6.0771,4.2605,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-7.8122,4.2604,0;-6.0712,5.2656,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-8.6783,3.7604,0;-4.3391,5.2656,0;-9.5443,4.2604,0;-8.6783,2.7604,0;-5.2052,5.7656,0;-3.4731,5.7656,0;-4.3391,4.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2485,5.5098,0;-6.9484,3.2579,0;-6.9461,6.263,0;-5.6448,4.0092,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-9.9773,4.0104,0;-8.2453,2.5104,0;-9.1113,2.5104,0;-5.2052,6.2656,0;-3.4731,6.2656,0;
Duplicates	DB03337_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p0.sdf