CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00768_p0 (864)

Formula C₂₁H₂₃NO₃

MW 337.42

InChIKey JBIMVDZLSHOPLA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.5895

PSA 49.77

MR 99.2258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.62874

PM7_Total_Energy_ev -3961.15639

PM7_Electronic_Energy_ev -31623.07686

PM7_Dipole_Debye 2.88329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.564

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 370.35

PM7_COSMO_Volue_cubic_ang 422.81

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.564

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 2.2981787166606864

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

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

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

InChI 1/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-

AuxInfo 1/1/N:17,18,2,1,20,4,3,14,5,6,21,7,19,16,11,10,8,13,9,12,15,22,23,25,24/E:(1,2)(23,24)/F:17,18,2,1,20,4,3,14,5,6,21,7,19,16,11,10,8,13,9,12,15,22,25,23,24/E:(1,2)/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;s8s9;w13;;s10;;;s11s15;s14;s20;s17s18s21;d15;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;-.1999,-5.2968,0;.6595,-3.793,0;-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;-.6999,-5.299,0;.3001,-5.2946,0;-.1977,-5.7968,0;.9114,-4.2249,0;.4076,-3.3611,0;1.0914,-3.5411,0;-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;-7.0252,-3.7107,0;

Duplicates DB00768_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p0.sdf

Formula	C₂₁H₂₃NO₃
MW	337.42
InChIKey	JBIMVDZLSHOPLA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.5895
PSA	49.77
MR	99.2258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.62874
PM7_Total_Energy_ev	-3961.15639
PM7_Electronic_Energy_ev	-31623.07686
PM7_Dipole_Debye	2.88329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.564
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	370.35
PM7_COSMO_Volue_cubic_ang	422.81
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.564
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	2.2981787166606864
OPENEYE_Name	2-[(11~{Z})-11-[3-(dimethylamino)propylidene]-6~{H}-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILES	c1ccc2c(c1)C(=CCCN(C)C)c3cc(ccc3OC2)CC(=O)O
Canonical_SMILES	CN(CC/C=C1/c2cc(ccc2OCc2c1cccc2)CC(=O)O)C
InChI	1/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
AuxInfo	1/1/N:17,18,2,1,20,4,3,14,5,6,21,7,19,16,11,10,8,13,9,12,15,22,23,25,24/E:(1,2)(23,24)/F:17,18,2,1,20,4,3,14,5,6,21,7,19,16,11,10,8,13,9,12,15,22,25,23,24/E:(1,2)/rA:48nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;s8s9;w13;;s10;;;s11s15;s14;s20;s17s18s21;d15;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;-.1999,-5.2968,0;.6595,-3.793,0;-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;-.6999,-5.299,0;.3001,-5.2946,0;-.1977,-5.7968,0;.9114,-4.2249,0;.4076,-3.3611,0;1.0914,-3.5411,0;-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;-7.0252,-3.7107,0;
Duplicates	DB00768_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00768_p0.sdf