CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13039 (10800)

Formula C₁₈H₁₅NO₄

MW 309.32

InChIKey YLMPBJUYFTWHKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.942

PSA 92.78

MR 88.7649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.74405

PM7_Total_Energy_ev -3780.33235

PM7_Electronic_Energy_ev -26770.36732

PM7_Dipole_Debye 4.6365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.149

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 317.66

PM7_COSMO_Volue_cubic_ang 348.19

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.149

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 2.6016464156747356

OPENEYE_Name (1,4-dihydroxy-3-methyl-2-naphthyl) 4-aminobenzoate

SMILES c1ccc2c(c1)c(c(c(c2O)OC(=O)c3ccc(cc3)N)C)O

Canonical_SMILES Nc1ccc(cc1)C(=O)Oc1c(C)c(O)c2c(c1O)cccc2

InChI 1/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3

InChI_3D 1S/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,12,11,13,9,10,14,15,16,17,19,21,22,20,23/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;;s7d8;s9d12;s10;s12d15;s11;s12;s13;d17;s14;s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s21;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2018,4.0084,0;6.0697,2.5061,0;6.0722,4.5112,0;6.9401,3.0089,0;1.7371,0,0;1.7358,1.0057,0;5.205,3.0084,0;3.4748,.0022,0;6.9458,4.014,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3391,2.5081,0;4.3408,-.4979,0;7.8117,4.5143,0;3.473,3.0079,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.7684,4.2576,0;6.0692,2.0061,0;6.0706,5.0112,0;7.3725,2.7577,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;7.8116,5.0143,0;8.2448,4.2644,0;3.0367,-1.749,0;2.1648,2.7612,0;

Duplicates DB13039

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13039.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13039.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13039.sdf

Formula	C₁₈H₁₅NO₄
MW	309.32
InChIKey	YLMPBJUYFTWHKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.942
PSA	92.78
MR	88.7649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.74405
PM7_Total_Energy_ev	-3780.33235
PM7_Electronic_Energy_ev	-26770.36732
PM7_Dipole_Debye	4.6365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.149
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	317.66
PM7_COSMO_Volue_cubic_ang	348.19
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.149
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	2.6016464156747356
OPENEYE_Name	(1,4-dihydroxy-3-methyl-2-naphthyl) 4-aminobenzoate
SMILES	c1ccc2c(c1)c(c(c(c2O)OC(=O)c3ccc(cc3)N)C)O
Canonical_SMILES	Nc1ccc(cc1)C(=O)Oc1c(C)c(O)c2c(c1O)cccc2
InChI	1/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3
InChI_3D	1S/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,12,11,13,9,10,14,15,16,17,19,21,22,20,23/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;;s7d8;s9d12;s10;s12d15;s11;s12;s13;d17;s14;s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s21;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;5.2018,4.0084,0;6.0697,2.5061,0;6.0722,4.5112,0;6.9401,3.0089,0;1.7371,0,0;1.7358,1.0057,0;5.205,3.0084,0;3.4748,.0022,0;6.9458,4.014,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3391,2.5081,0;4.3408,-.4979,0;7.8117,4.5143,0;3.473,3.0079,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.7684,4.2576,0;6.0692,2.0061,0;6.0706,5.0112,0;7.3725,2.7577,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;7.8116,5.0143,0;8.2448,4.2644,0;3.0367,-1.749,0;2.1648,2.7612,0;
Duplicates	DB13039
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13039.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13039.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13039.sdf