CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07507 (6961)

Formula C₂₁H₁₅NO₃

MW 329.35

InChIKey ROMNEYAQUBNRLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.2332

PSA 57.61

MR 99.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.35839

PM7_Total_Energy_ev -3853.01635

PM7_Electronic_Energy_ev -28912.7876

PM7_Dipole_Debye 4.7067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.719

PM7_COSMO_Area_square_ang 336.21

PM7_COSMO_Volue_cubic_ang 377.18

PM7_Electron_Affinity_ev 1.719

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -5.2565

PM7_Electronigativity_ev 5.2565

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 3.905412332155477

OPENEYE_Name 2-(2-hydroxy-5-phenyl-phenyl)-4-methyl-isoindoline-1,3-dione

SMILES c1ccc(cc1)c2ccc(c(c2)N3C(=O)c4cccc(c4C3=O)C)O

Canonical_SMILES Oc1ccc(cc1N1C(=O)c2c(C1=O)c(C)ccc2)c1ccccc1

InChI 1/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3

InChI_3D 1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3

AuxInfo 1/0/N:21,1,2,3,4,9,5,6,8,7,10,11,16,12,13,14,17,18,15,19,20,22,25,23,24/E:(3,4)(7,8)/rA:40nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;d5s6;s7d11s12;s8;d14;d9s15;s11;s10d17;s14;s15;s16;s17s19s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s25;/rC:7.2832,2.9802,0;7.7883,2.1171,0;6.2831,2.9801,0;;7.2883,1.2451,0;5.7831,2.1081,0;6.2909,-.4945,0;.868,.5079,0;0,-1.0058,0;5.791,-1.3665,0;4.7858,.3685,0;6.2832,1.2361,0;5.7858,.3686,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;4.2858,-.5035,0;4.7859,-1.3755,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;4.2885,-2.243,0;7.5319,3.414,0;8.2883,2.1194,0;6.0325,3.4127,0;-.4337,.2487,0;7.5409,.8136,0;5.2831,2.108,0;6.7909,-.4922,0;.868,1.0079,0;-.4327,-1.2564,0;6.0435,-1.798,0;4.5351,.8011,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;4.5398,-2.6753,0;

Duplicates DB07507

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07507.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07507.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07507.sdf

Formula	C₂₁H₁₅NO₃
MW	329.35
InChIKey	ROMNEYAQUBNRLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.2332
PSA	57.61
MR	99.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.35839
PM7_Total_Energy_ev	-3853.01635
PM7_Electronic_Energy_ev	-28912.7876
PM7_Dipole_Debye	4.7067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.719
PM7_COSMO_Area_square_ang	336.21
PM7_COSMO_Volue_cubic_ang	377.18
PM7_Electron_Affinity_ev	1.719
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-5.2565
PM7_Electronigativity_ev	5.2565
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	3.905412332155477
OPENEYE_Name	2-(2-hydroxy-5-phenyl-phenyl)-4-methyl-isoindoline-1,3-dione
SMILES	c1ccc(cc1)c2ccc(c(c2)N3C(=O)c4cccc(c4C3=O)C)O
Canonical_SMILES	Oc1ccc(cc1N1C(=O)c2c(C1=O)c(C)ccc2)c1ccccc1
InChI	1/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
InChI_3D	1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
AuxInfo	1/0/N:21,1,2,3,4,9,5,6,8,7,10,11,16,12,13,14,17,18,15,19,20,22,25,23,24/E:(3,4)(7,8)/rA:40nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;d5s6;s7d11s12;s8;d14;d9s15;s11;s10d17;s14;s15;s16;s17s19s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s25;/rC:7.2832,2.9802,0;7.7883,2.1171,0;6.2831,2.9801,0;;7.2883,1.2451,0;5.7831,2.1081,0;6.2909,-.4945,0;.868,.5079,0;0,-1.0058,0;5.791,-1.3665,0;4.7858,.3685,0;6.2832,1.2361,0;5.7858,.3686,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;4.2858,-.5035,0;4.7859,-1.3755,0;2.6938,.311,0;2.6938,-1.3184,0;.8674,-2.5037,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;4.2885,-2.243,0;7.5319,3.414,0;8.2883,2.1194,0;6.0325,3.4127,0;-.4337,.2487,0;7.5409,.8136,0;5.2831,2.108,0;6.7909,-.4922,0;.868,1.0079,0;-.4327,-1.2564,0;6.0435,-1.798,0;4.5351,.8011,0;1.3674,-2.504,0;.3674,-2.5034,0;.8672,-3.0037,0;4.5398,-2.6753,0;
Duplicates	DB07507
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07507.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07507.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07507.sdf