CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101404 (1481)

Formula C₁₇H₁₉NO₅

MW 317.34

InChIKey RJOHDVGCRNZWBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.1154

PSA 80.01

MR 86.6889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.82088

PM7_Total_Energy_ev -4005.4144

PM7_Electronic_Energy_ev -29146.69342

PM7_Dipole_Debye 3.54277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 336.77

PM7_COSMO_Volue_cubic_ang 377.4

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 2.764335281717133

OPENEYE_Name (3-amino-5-methoxy-phenyl)-(3,4,5-trimethoxyphenyl)methanone

SMILES c1c(cc(cc1N)OC)C(=O)c2cc(c(c(c2)OC)OC)OC

Canonical_SMILES COc1cc(N)cc(c1)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C17H19NO5/c1-20-13-6-10(5-12(18)9-13)16(19)11-7-14(21-2)17(23-4)15(8-11)22-3/h5-9H,18H2,1-4H3

InChI_3D 1S/C17H19NO5/c1-20-13-6-10(5-12(18)9-13)16(19)11-7-14(21-2)17(23-4)15(8-11)22-3/h5-9H,18H2,1-4H3

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,11,13,12,18,19,20,21,22,23/E:(2,3)(7,8)(14,15)(21,22)/rA:42nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d3s4;s1d5;d2s5;s3;d4;d10s11;s6s7;;;;;s8;d13;s9s14;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;-.8675,1.5027,0;-3.2471,1.1191,0;-4.1124,-.3847,0;.8675,1.5027,0;-.8675,.4975,0;-3.2485,.119,0;.8675,.4975,0;0,2.0104,0;-4.1183,1.6204,0;-4.9836,.1166,0;-4.991,1.1217,0;-2.3818,-.3797,0;-.866,3.5104,0;-3.2501,3.1191,0;-6.7157,.109,0;-5.8592,2.6205,0;1.7328,-.0038,0;-2.3803,-1.3797,0;0,3.0104,0;-4.1168,2.6204,0;-5.8475,-.3872,0;-5.8578,1.6205,0;0,-.5,0;-1.3012,1.7514,0;-2.8141,1.3691,0;-4.1109,-.8847,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-3.0007,2.6857,0;-3.4994,3.5525,0;-2.8167,3.3685,0;-6.4676,.5431,0;-6.9638,-.3251,0;-7.1498,.3571,0;-5.3592,2.6212,0;-5.86,3.1205,0;-6.3592,2.6197,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates CHEMBL101404

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101404.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101404.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101404.sdf

Formula	C₁₇H₁₉NO₅
MW	317.34
InChIKey	RJOHDVGCRNZWBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.1154
PSA	80.01
MR	86.6889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.82088
PM7_Total_Energy_ev	-4005.4144
PM7_Electronic_Energy_ev	-29146.69342
PM7_Dipole_Debye	3.54277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	336.77
PM7_COSMO_Volue_cubic_ang	377.4
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	2.764335281717133
OPENEYE_Name	(3-amino-5-methoxy-phenyl)-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1c(cc(cc1N)OC)C(=O)c2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	COc1cc(N)cc(c1)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C17H19NO5/c1-20-13-6-10(5-12(18)9-13)16(19)11-7-14(21-2)17(23-4)15(8-11)22-3/h5-9H,18H2,1-4H3
InChI_3D	1S/C17H19NO5/c1-20-13-6-10(5-12(18)9-13)16(19)11-7-14(21-2)17(23-4)15(8-11)22-3/h5-9H,18H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,11,13,12,18,19,20,21,22,23/E:(2,3)(7,8)(14,15)(21,22)/rA:42nCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d3s4;s1d5;d2s5;s3;d4;d10s11;s6s7;;;;;s8;d13;s9s14;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:;-.8675,1.5027,0;-3.2471,1.1191,0;-4.1124,-.3847,0;.8675,1.5027,0;-.8675,.4975,0;-3.2485,.119,0;.8675,.4975,0;0,2.0104,0;-4.1183,1.6204,0;-4.9836,.1166,0;-4.991,1.1217,0;-2.3818,-.3797,0;-.866,3.5104,0;-3.2501,3.1191,0;-6.7157,.109,0;-5.8592,2.6205,0;1.7328,-.0038,0;-2.3803,-1.3797,0;0,3.0104,0;-4.1168,2.6204,0;-5.8475,-.3872,0;-5.8578,1.6205,0;0,-.5,0;-1.3012,1.7514,0;-2.8141,1.3691,0;-4.1109,-.8847,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-3.0007,2.6857,0;-3.4994,3.5525,0;-2.8167,3.3685,0;-6.4676,.5431,0;-6.9638,-.3251,0;-7.1498,.3571,0;-5.3592,2.6212,0;-5.86,3.1205,0;-6.3592,2.6197,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	CHEMBL101404
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101404.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101404.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101404.sdf