CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03337_s0_p7 (3619)

Formula C₂₀H₁₉N₄O₂

MW 347.4

InChIKey ZHCAYBOLUMAUQX-MYSRJOSGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 5.5672

PSA 102.4

MR 103.906

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.89423

PM7_Total_Energy_ev -4041.51102

PM7_Electronic_Energy_ev -29439.22187

PM7_Dipole_Debye 32.71804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.434

PM7_LUMO_Energy_ev -4.644

PM7_COSMO_Area_square_ang 380.24

PM7_COSMO_Volue_cubic_ang 411.72

PM7_Electron_Affinity_ev 4.644

PM7_Ionization_Energy_ev 10.434

PM7_Energy_Gap_ev 5.79

PM7_Global_Hardness_ev 2.895

PM7_Global_Softness_ev 0.3454231433506045

PM7_Chemical_Potential_ev -7.539

PM7_Electronigativity_ev 7.539

PM7_Back_Donation_Energy_ev -0.72375

PM7_Electrophilicity_ev 9.816324870466321

OPENEYE_Name [amino-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]methylene]ammonium

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=[NH2+])N

Canonical_SMILES O=C(Nc1ccc(cc1)C(=[NH2])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)/p+1/fC20H19N4O2/h23-24H,21-22H2/q+1

InChI_3D 1S/C20H19N4O2/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,21-22H2,(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:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;s4d5;s6d7;s8d9;d10s11;s12d13;s14;;d19;s19;s15s20;s16s20;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s22;s23;s24;s21;/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;-9.5443,4.7604,0;

Duplicates DB03337_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p7.sdf

Formula	C₂₀H₁₉N₄O₂
MW	347.4
InChIKey	ZHCAYBOLUMAUQX-MYSRJOSGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	5.5672
PSA	102.4
MR	103.906
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.89423
PM7_Total_Energy_ev	-4041.51102
PM7_Electronic_Energy_ev	-29439.22187
PM7_Dipole_Debye	32.71804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.434
PM7_LUMO_Energy_ev	-4.644
PM7_COSMO_Area_square_ang	380.24
PM7_COSMO_Volue_cubic_ang	411.72
PM7_Electron_Affinity_ev	4.644
PM7_Ionization_Energy_ev	10.434
PM7_Energy_Gap_ev	5.79
PM7_Global_Hardness_ev	2.895
PM7_Global_Softness_ev	0.3454231433506045
PM7_Chemical_Potential_ev	-7.539
PM7_Electronigativity_ev	7.539
PM7_Back_Donation_Energy_ev	-0.72375
PM7_Electrophilicity_ev	9.816324870466321
OPENEYE_Name	[amino-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]methylene]ammonium
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=[NH2+])N
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=[NH2])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)/p+1/fC20H19N4O2/h23-24H,21-22H2/q+1
InChI_3D	1S/C20H19N4O2/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,21-22H2,(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:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d3;d8;s9;s4d5;s6d7;s8d9;d10s11;s12d13;s14;;d19;s19;s15s20;s16s20;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s22;s23;s24;s21;/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;-9.5443,4.7604,0;
Duplicates	DB03337_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03337_s0_p7.sdf