CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07074_s0_p0 (6428)

Formula C₂₁H₁₉N₃O₄

MW 377.4

InChIKey OUBRALHIKGRAMA-FNNHFAQINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 4.0498

PSA 125.5

MR 107.695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.85891

PM7_Total_Energy_ev -4575.1375

PM7_Electronic_Energy_ev -35760.07721

PM7_Dipole_Debye 3.07858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -1.483

PM7_COSMO_Area_square_ang 394.1

PM7_COSMO_Volue_cubic_ang 435.53

PM7_Electron_Affinity_ev 1.483

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 3.6084376370614035

OPENEYE_Name methyl 6-carbamimidoyl-4-[(3-hydroxy-2-methyl-benzoyl)amino]naphthalene-2-carboxylate

SMILES c1cc(c(c(c1)O)C)C(=O)Nc2cc(cc3c2cc(cc3)C(=N)N)C(=O)OC

Canonical_SMILES COC(=O)c1cc(NC(=O)c2cccc(c2C)O)c2c(c1)ccc(c2)C(=N)N

InChI 1/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)/f/h22,24H,23H2

InChI_3D 1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)

AuxInfo 1/1/N:20,21,1,3,5,2,4,6,7,8,14,9,11,13,12,10,15,16,17,18,19,22,23,24,27,25,26,28/E:(22,23)/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2d6;s7s9;s4d7;s3;s6d8;d12;s8d10;d5s14;s11;s12;s13;s14;;w17;s17;s15s18;d18;d19;s16;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s23;s23;s24;s27;/rC:2.5997,-4.5002,0;.8679,1.5135,0;2.6041,-3.5002,0;0,1.0057,0;3.4694,-5.0042,0;2.6012,1.5124,0;.8679,-.4978,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;;3.4695,-2.999,0;3.4735,1.0079,0;4.3393,-3.503,0;2.6038,-.4989,0;4.3436,-4.5081,0;-.8653,-.5012,0;3.4696,-1.999,0;4.3394,1.5081,0;5.2046,-3.0018,0;6.0714,1.5086,0;-.8639,-1.5012,0;-1.732,-.0025,0;2.6037,-1.4989,0;4.3357,-1.4991,0;4.3391,2.5081,0;5.2089,-5.0095,0;5.2056,1.0084,0;2.1659,-4.7489,0;.8679,2.0135,0;2.1715,-3.2495,0;-.4337,1.2544,0;3.4672,-5.5042,0;2.5999,2.0124,0;.8677,-.9978,0;3.9078,-.2479,0;5.4552,-3.4344,0;4.954,-2.5691,0;5.6373,-2.7512,0;6.3216,1.0757,0;5.8213,1.9415,0;6.5044,1.7587,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;2.1706,-1.7488,0;5.2081,-5.5095,0;

Duplicates DB07074_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07074_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07074_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07074_s0_p0.sdf

Formula	C₂₁H₁₉N₃O₄
MW	377.4
InChIKey	OUBRALHIKGRAMA-FNNHFAQINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	4.0498
PSA	125.5
MR	107.695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.85891
PM7_Total_Energy_ev	-4575.1375
PM7_Electronic_Energy_ev	-35760.07721
PM7_Dipole_Debye	3.07858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-1.483
PM7_COSMO_Area_square_ang	394.1
PM7_COSMO_Volue_cubic_ang	435.53
PM7_Electron_Affinity_ev	1.483
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	3.6084376370614035
OPENEYE_Name	methyl 6-carbamimidoyl-4-[(3-hydroxy-2-methyl-benzoyl)amino]naphthalene-2-carboxylate
SMILES	c1cc(c(c(c1)O)C)C(=O)Nc2cc(cc3c2cc(cc3)C(=N)N)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(NC(=O)c2cccc(c2C)O)c2c(c1)ccc(c2)C(=N)N
InChI	1/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)/f/h22,24H,23H2
InChI_3D	1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)
AuxInfo	1/1/N:20,21,1,3,5,2,4,6,7,8,14,9,11,13,12,10,15,16,17,18,19,22,23,24,27,25,26,28/E:(22,23)/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2d6;s7s9;s4d7;s3;s6d8;d12;s8d10;d5s14;s11;s12;s13;s14;;w17;s17;s15s18;d18;d19;s16;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s23;s23;s24;s27;/rC:2.5997,-4.5002,0;.8679,1.5135,0;2.6041,-3.5002,0;0,1.0057,0;3.4694,-5.0042,0;2.6012,1.5124,0;.8679,-.4978,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;;3.4695,-2.999,0;3.4735,1.0079,0;4.3393,-3.503,0;2.6038,-.4989,0;4.3436,-4.5081,0;-.8653,-.5012,0;3.4696,-1.999,0;4.3394,1.5081,0;5.2046,-3.0018,0;6.0714,1.5086,0;-.8639,-1.5012,0;-1.732,-.0025,0;2.6037,-1.4989,0;4.3357,-1.4991,0;4.3391,2.5081,0;5.2089,-5.0095,0;5.2056,1.0084,0;2.1659,-4.7489,0;.8679,2.0135,0;2.1715,-3.2495,0;-.4337,1.2544,0;3.4672,-5.5042,0;2.5999,2.0124,0;.8677,-.9978,0;3.9078,-.2479,0;5.4552,-3.4344,0;4.954,-2.5691,0;5.6373,-2.7512,0;6.3216,1.0757,0;5.8213,1.9415,0;6.5044,1.7587,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;2.1706,-1.7488,0;5.2081,-5.5095,0;
Duplicates	DB07074_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07074_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07074_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07074_s0_p0.sdf