CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07615 (7091)

Formula C₁₈H₁₇NO₅

MW 327.34

InChIKey NZHGWWWHIYHZNX-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.1269

PSA 84.86

MR 90.31

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.79003

PM7_Total_Energy_ev -4102.23013

PM7_Electronic_Energy_ev -28151.18804

PM7_Dipole_Debye 1.64135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 354.49

PM7_COSMO_Volue_cubic_ang 380.19

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.9358240837696337

OPENEYE_Name 2-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)C=Cc2ccc(c(c2)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC

InChI 1/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+

AuxInfo 1/1/N:17,18,1,2,3,5,4,13,6,14,7,8,9,10,11,12,16,15,19,21,20,22,23,24/E:(21,22)/F:17,18,1,2,3,5,4,13,6,14,7,8,9,10,11,12,16,15,19,21,22,20,23,24/rA:41nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;w13;s9;s14;;;s10s16;d15;d16;s15;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4656,2.7604,0;-.8675,1.5027,0;-4.3294,2.2566,0;-4.3354,4.2617,0;-3.4641,3.7604,0;.8675,1.5027,0;0,2.0104,0;-5.2007,2.7579,0;-5.2081,3.763,0;-2.5981,4.2604,0;-1.7321,3.7604,0;1.735,2.0001,0;-.866,4.2604,0;-6.0601,1.2541,0;-6.9401,3.7605,0;0,3.7604,0;2.5995,1.4976,0;-.866,5.2604,0;1.7379,3.0001,0;-6.0645,2.2541,0;-6.0748,4.2618,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,2.511,0;-1.3012,1.7514,0;-4.328,1.7566,0;-4.3346,4.7617,0;-2.5981,4.7604,0;-1.7321,3.2604,0;-5.5601,1.2563,0;-6.5601,1.2519,0;-6.0579,.7541,0;-6.6895,3.3279,0;-7.1907,4.1932,0;-7.3728,3.5099,0;.433,4.0104,0;2.1717,3.2489,0;

Duplicates DB07615

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07615.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07615.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07615.sdf

Formula	C₁₈H₁₇NO₅
MW	327.34
InChIKey	NZHGWWWHIYHZNX-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.1269
PSA	84.86
MR	90.31
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.79003
PM7_Total_Energy_ev	-4102.23013
PM7_Electronic_Energy_ev	-28151.18804
PM7_Dipole_Debye	1.64135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	354.49
PM7_COSMO_Volue_cubic_ang	380.19
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.9358240837696337
OPENEYE_Name	2-[[(~{E})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)C=Cc2ccc(c(c2)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC
InChI	1/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
AuxInfo	1/1/N:17,18,1,2,3,5,4,13,6,14,7,8,9,10,11,12,16,15,19,21,20,22,23,24/E:(21,22)/F:17,18,1,2,3,5,4,13,6,14,7,8,9,10,11,12,16,15,19,21,22,20,23,24/rA:41nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;w13;s9;s14;;;s10s16;d15;d16;s15;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4656,2.7604,0;-.8675,1.5027,0;-4.3294,2.2566,0;-4.3354,4.2617,0;-3.4641,3.7604,0;.8675,1.5027,0;0,2.0104,0;-5.2007,2.7579,0;-5.2081,3.763,0;-2.5981,4.2604,0;-1.7321,3.7604,0;1.735,2.0001,0;-.866,4.2604,0;-6.0601,1.2541,0;-6.9401,3.7605,0;0,3.7604,0;2.5995,1.4976,0;-.866,5.2604,0;1.7379,3.0001,0;-6.0645,2.2541,0;-6.0748,4.2618,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,2.511,0;-1.3012,1.7514,0;-4.328,1.7566,0;-4.3346,4.7617,0;-2.5981,4.7604,0;-1.7321,3.2604,0;-5.5601,1.2563,0;-6.5601,1.2519,0;-6.0579,.7541,0;-6.6895,3.3279,0;-7.1907,4.1932,0;-7.3728,3.5099,0;.433,4.0104,0;2.1717,3.2489,0;
Duplicates	DB07615
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07615.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07615.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07615.sdf