CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190829_p0 (104711)

Formula C₂₀H₂₁NO₃

MW 323.39

InChIKey VQMJUHOJPCPUAM-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.6382

PSA 58.56

MR 94.3245

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.38661

PM7_Total_Energy_ev -3811.37282

PM7_Electronic_Energy_ev -29405.36025

PM7_Dipole_Debye 3.17397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 353.98

PM7_COSMO_Volue_cubic_ang 400.15

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.391856663581675

OPENEYE_Name 2-[(11~{Z})-11-[3-(methylamino)propylidene]-6~{H}-benzo[c][1]benzoxepin-2-yl]acetic acid

SMILES c1ccc2c(c1)C(=CCCNC)c3cc(ccc3OC2)CC(=O)O

Canonical_SMILES CNCC/C=C1/c2cc(ccc2OCc2c1cccc2)CC(=O)O

InChI 1/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-

AuxInfo 1/1/N:17,2,1,19,4,3,14,5,6,20,7,18,16,11,10,8,13,9,12,15,21,22,24,23/E:(22,23)/F:17,2,1,19,4,3,14,5,6,20,7,18,16,11,10,8,13,9,12,15,21,24,22,23/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;s8s9;w13;;s10;;s11s15;s14;s19;s17s20;d15;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-.2102,-.9833,0;;-1.1671,-1.29,0;-.7466,.6767,0;-5.6612,-.0428,0;-4.9235,.647,0;-4.4609,-1.3206,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-5.4299,-1.0265,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-6.8885,-2.3949,0;-2.3279,1.1516,0;-5.396,-5.3196,0;-6.1592,-1.7107,0;-3.6727,-3.312,0;-4.5366,-3.8158,0;-5.4004,-4.3196,0;-7.8456,-2.1055,0;-3.332,1.1502,0;-6.6605,-3.3686,0;.1605,-1.3188,0;.4759,.1535,0;-1.2723,-1.7788,0;-.6427,1.1658,0;-6.1397,.1021,0;-5.0373,1.1339,0;-4.3458,-1.8072,0;-2.3748,-3.0563,0;-2.4396,1.639,0;-1.8775,1.3688,0;-5.896,-5.3218,0;-4.896,-5.3174,0;-5.3938,-5.8196,0;-5.8171,-2.0754,0;-6.5013,-1.3461,0;-3.9246,-2.8801,0;-3.4208,-3.7439,0;-4.7885,-3.3839,0;-4.2847,-4.2477,0;-5.8345,-4.0715,0;-7.0252,-3.7107,0;

Duplicates ChEBI190829_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p0.sdf

Formula	C₂₀H₂₁NO₃
MW	323.39
InChIKey	VQMJUHOJPCPUAM-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.6382
PSA	58.56
MR	94.3245
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.38661
PM7_Total_Energy_ev	-3811.37282
PM7_Electronic_Energy_ev	-29405.36025
PM7_Dipole_Debye	3.17397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	353.98
PM7_COSMO_Volue_cubic_ang	400.15
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.391856663581675
OPENEYE_Name	2-[(11~{Z})-11-[3-(methylamino)propylidene]-6~{H}-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILES	c1ccc2c(c1)C(=CCCNC)c3cc(ccc3OC2)CC(=O)O
Canonical_SMILES	CNCC/C=C1/c2cc(ccc2OCc2c1cccc2)CC(=O)O
InChI	1/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H21NO3/c1-21-10-4-7-17-16-6-3-2-5-15(16)13-24-19-9-8-14(11-18(17)19)12-20(22)23/h2-3,5-9,11,21H,4,10,12-13H2,1H3,(H,22,23)/b17-7-
AuxInfo	1/1/N:17,2,1,19,4,3,14,5,6,20,7,18,16,11,10,8,13,9,12,15,21,22,24,23/E:(22,23)/F:17,2,1,19,4,3,14,5,6,20,7,18,16,11,10,8,13,9,12,15,21,24,22,23/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;s8s9;w13;;s10;;s11s15;s14;s19;s17s20;d15;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-.2102,-.9833,0;;-1.1671,-1.29,0;-.7466,.6767,0;-5.6612,-.0428,0;-4.9235,.647,0;-4.4609,-1.3206,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-5.4299,-1.0265,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-6.8885,-2.3949,0;-2.3279,1.1516,0;-5.396,-5.3196,0;-6.1592,-1.7107,0;-3.6727,-3.312,0;-4.5366,-3.8158,0;-5.4004,-4.3196,0;-7.8456,-2.1055,0;-3.332,1.1502,0;-6.6605,-3.3686,0;.1605,-1.3188,0;.4759,.1535,0;-1.2723,-1.7788,0;-.6427,1.1658,0;-6.1397,.1021,0;-5.0373,1.1339,0;-4.3458,-1.8072,0;-2.3748,-3.0563,0;-2.4396,1.639,0;-1.8775,1.3688,0;-5.896,-5.3218,0;-4.896,-5.3174,0;-5.3938,-5.8196,0;-5.8171,-2.0754,0;-6.5013,-1.3461,0;-3.9246,-2.8801,0;-3.4208,-3.7439,0;-4.7885,-3.3839,0;-4.2847,-4.2477,0;-5.8345,-4.0715,0;-7.0252,-3.7107,0;
Duplicates	ChEBI190829_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p0.sdf