CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190829_p7 (104712)

Formula C₂₀H₂₁NO₃

MW 323.39

InChIKey VQMJUHOJPCPUAM-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.2211

PSA 63.14

MR 95.5822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.32585

PM7_Total_Energy_ev -3810.89583

PM7_Electronic_Energy_ev -30887.5414

PM7_Dipole_Debye 6.07795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 321.58

PM7_COSMO_Volue_cubic_ang 391.01

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 2.552336304271091

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

SMILES c1ccc2c(c1)C(=CCC[NH2+]C)c3cc(ccc3OC2)CC(=O)[O-]

Canonical_SMILES C[NH2+]CC/C=C/1c2cc(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/h21H

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)/p+1/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:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHH/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;s21;/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;.6639,-4.793,0;-6.1592,-1.7107,0;-1.9407,-3.3044,0;-1.0725,-3.8006,0;-.2043,-4.2968,0;-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;-3.2408,-3.0601,0;-2.4396,1.639,0;-1.8775,1.3688,0;.4158,-5.2271,0;.912,-4.3589,0;1.098,-5.0411,0;-5.8171,-2.0754,0;-6.5013,-1.3461,0;-1.6926,-2.8703,0;-2.1888,-3.7385,0;-.8244,-3.3665,0;-1.3206,-4.2347,0;-.4524,-4.7309,0;.0438,-3.8627,0;

Duplicates ChEBI190829_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p7.sdf

Formula	C₂₀H₂₁NO₃
MW	323.39
InChIKey	VQMJUHOJPCPUAM-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.2211
PSA	63.14
MR	95.5822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.32585
PM7_Total_Energy_ev	-3810.89583
PM7_Electronic_Energy_ev	-30887.5414
PM7_Dipole_Debye	6.07795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	321.58
PM7_COSMO_Volue_cubic_ang	391.01
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	2.552336304271091
OPENEYE_Name	2-[(11~{Z})-11-[3-(methylammonio)propylidene]-6~{H}-benzo[c][1]benzoxepin-2-yl]acetate
SMILES	c1ccc2c(c1)C(=CCC[NH2+]C)c3cc(ccc3OC2)CC(=O)[O-]
Canonical_SMILES	C[NH2+]CC/C=C/1c2cc(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/h21H
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)/p+1/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:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHH/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;s21;/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;.6639,-4.793,0;-6.1592,-1.7107,0;-1.9407,-3.3044,0;-1.0725,-3.8006,0;-.2043,-4.2968,0;-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;-3.2408,-3.0601,0;-2.4396,1.639,0;-1.8775,1.3688,0;.4158,-5.2271,0;.912,-4.3589,0;1.098,-5.0411,0;-5.8171,-2.0754,0;-6.5013,-1.3461,0;-1.6926,-2.8703,0;-2.1888,-3.7385,0;-.8244,-3.3665,0;-1.3206,-4.2347,0;-.4524,-4.7309,0;.0438,-3.8627,0;
Duplicates	ChEBI190829_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190829_p7.sdf