CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193535 (106867)

Formula C₁₈H₁₆N₂O₄

MW 324.34

InChIKey SWIRFBNCYVYLDV-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.263

PSA 71.17

MR 93.3762

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.05455

PM7_Total_Energy_ev -3978.52103

PM7_Electronic_Energy_ev -30481.69021

PM7_Dipole_Debye 5.55491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 311.86

PM7_COSMO_Volue_cubic_ang 374.79

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.948900191708603

OPENEYE_Name (3~{S},3'~{R})-3'-(4-methoxyphenyl)-4-methyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione

SMILES c1ccc2c(c1)C(=O)N(C3(C(=O)N2)C(O3)c4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)[C@H]1O[C@@]21C(=O)Nc1c(C(=O)N2C)cccc1

InChI 1/C18H16N2O4/c1-20-16(21)13-5-3-4-6-14(13)19-17(22)18(20)15(24-18)11-7-9-12(23-2)10-8-11/h3-10,15H,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H16N2O4/c1-20-16(21)13-5-3-4-6-14(13)19-17(22)18(20)15(24-18)11-7-9-12(23-2)10-8-11/h3-10,15H,1-2H3,(H,19,22)/t15-,18+/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,6,4,5,7,8,10,12,9,11,15,13,14,16,19,20,21,22,24,23/E:(7,8)(9,10)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;s10;s14s15;;;s11s14;s13s16s17;d13;d14;s15s16;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s17;s18;s18;s18;s19;/rC:-.8316,-6.466,0;.1533,-6.6396,0;-1.1736,-5.5263,0;-.8675,.4975,0;.8675,.4975,0;.796,-5.8736,0;-.8675,1.5027,0;.8675,1.5027,0;-.5308,-4.7602,0;;.454,-4.9339,0;0,2.0104,0;-1.009,-3.882,0;1.154,-3.2734,0;0,-1.75,0;.342,-2.6897,0;-1.7786,-1.6484,0;-.866,3.5104,0;1.2038,-4.2722,0;-.6206,-2.9605,0;-2.0078,-3.9319,0;2.0322,-2.7952,0;.9848,-1.9236,0;0,3.0104,0;-1.1529,-6.849,0;.3243,-7.1095,0;-1.666,-5.4395,0;-1.3001,.2469,0;1.3001,.2469,0;1.2884,-5.9604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4924,-1.8368,0;-2.1534,-1.9793,0;-1.4037,-1.3176,0;-2.1094,-1.2735,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.6645,-4.4664,0;

Duplicates ChEBI193535

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193535.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193535.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193535.sdf

Formula	C₁₈H₁₆N₂O₄
MW	324.34
InChIKey	SWIRFBNCYVYLDV-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.263
PSA	71.17
MR	93.3762
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.05455
PM7_Total_Energy_ev	-3978.52103
PM7_Electronic_Energy_ev	-30481.69021
PM7_Dipole_Debye	5.55491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	311.86
PM7_COSMO_Volue_cubic_ang	374.79
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.948900191708603
OPENEYE_Name	(3~{S},3'~{R})-3'-(4-methoxyphenyl)-4-methyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
SMILES	c1ccc2c(c1)C(=O)N(C3(C(=O)N2)C(O3)c4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)[C@H]1O[C@@]21C(=O)Nc1c(C(=O)N2C)cccc1
InChI	1/C18H16N2O4/c1-20-16(21)13-5-3-4-6-14(13)19-17(22)18(20)15(24-18)11-7-9-12(23-2)10-8-11/h3-10,15H,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H16N2O4/c1-20-16(21)13-5-3-4-6-14(13)19-17(22)18(20)15(24-18)11-7-9-12(23-2)10-8-11/h3-10,15H,1-2H3,(H,19,22)/t15-,18+/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,6,4,5,7,8,10,12,9,11,15,13,14,16,19,20,21,22,24,23/E:(7,8)(9,10)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;s10;s14s15;;;s11s14;s13s16s17;d13;d14;s15s16;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s17;s18;s18;s18;s19;/rC:-.8316,-6.466,0;.1533,-6.6396,0;-1.1736,-5.5263,0;-.8675,.4975,0;.8675,.4975,0;.796,-5.8736,0;-.8675,1.5027,0;.8675,1.5027,0;-.5308,-4.7602,0;;.454,-4.9339,0;0,2.0104,0;-1.009,-3.882,0;1.154,-3.2734,0;0,-1.75,0;.342,-2.6897,0;-1.7786,-1.6484,0;-.866,3.5104,0;1.2038,-4.2722,0;-.6206,-2.9605,0;-2.0078,-3.9319,0;2.0322,-2.7952,0;.9848,-1.9236,0;0,3.0104,0;-1.1529,-6.849,0;.3243,-7.1095,0;-1.666,-5.4395,0;-1.3001,.2469,0;1.3001,.2469,0;1.2884,-5.9604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4924,-1.8368,0;-2.1534,-1.9793,0;-1.4037,-1.3176,0;-2.1094,-1.2735,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.6645,-4.4664,0;
Duplicates	ChEBI193535
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193535.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193535.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193535.sdf