CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01142_p7 (1337)

Formula C₁₉H₂₂NO

MW 280.39

InChIKey ODQWQRRAPPTVAG-DEEAKAAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 2.5453

PSA 13.67

MR 88.9387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.45947

PM7_Total_Energy_ev -3105.04198

PM7_Electronic_Energy_ev -25234.96373

PM7_Dipole_Debye 10.46283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.984

PM7_LUMO_Energy_ev -3.477

PM7_COSMO_Area_square_ang 298.37

PM7_COSMO_Volue_cubic_ang 363.28

PM7_Electron_Affinity_ev 3.477

PM7_Ionization_Energy_ev 11.984

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -7.7305

PM7_Electronigativity_ev 7.7305

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 7.024877189373457

OPENEYE_Name [(3~{Z})-3-(6~{H}-benzo[c][1]benzoxepin-11-ylidene)propyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)C(=CCC[NH+](C)C)c3ccccc3OC2

Canonical_SMILES C[NH+](CC/C=C/1c2ccccc2OCc2c1cccc2)C

InChI 1/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/fC19H22NO/h20H/q+1

InChI_3D 1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/b17-11-

AuxInfo 1/1/N:16,17,3,1,2,4,18,7,5,6,14,8,19,15,11,9,13,10,12,20,21/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;w13;s11;;;s14;s18;s16s17s19;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-.2102,-.9833,0;-5.4299,-1.0265,0;;-5.6612,-.0428,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-.7466,.6767,0;-4.9235,.647,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-2.3279,1.1516,0;-.7005,-5.165,0;.6639,-4.793,0;-1.9407,-3.3044,0;-1.0725,-3.8006,0;-.2043,-4.2968,0;-3.332,1.1502,0;.1605,-1.3188,0;-5.7945,-1.3686,0;.4759,.1535,0;-6.1397,.1021,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-.6427,1.1658,0;-5.0373,1.1339,0;-3.2408,-3.0601,0;-2.4396,1.639,0;-1.8775,1.3688,0;-.2664,-5.4131,0;-1.1346,-4.9169,0;-.9486,-5.5991,0;.4158,-5.2271,0;.912,-4.3589,0;1.098,-5.0411,0;-2.1888,-3.7385,0;-1.6926,-2.8703,0;-.8244,-3.3665,0;-1.3206,-4.2347,0;.0438,-3.8627,0;

Duplicates DB01142_p7;DB14750_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p7.sdf

Formula	C₁₉H₂₂NO
MW	280.39
InChIKey	ODQWQRRAPPTVAG-DEEAKAAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	2.5453
PSA	13.67
MR	88.9387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.45947
PM7_Total_Energy_ev	-3105.04198
PM7_Electronic_Energy_ev	-25234.96373
PM7_Dipole_Debye	10.46283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.984
PM7_LUMO_Energy_ev	-3.477
PM7_COSMO_Area_square_ang	298.37
PM7_COSMO_Volue_cubic_ang	363.28
PM7_Electron_Affinity_ev	3.477
PM7_Ionization_Energy_ev	11.984
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-7.7305
PM7_Electronigativity_ev	7.7305
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	7.024877189373457
OPENEYE_Name	[(3~{Z})-3-(6~{H}-benzo[c][1]benzoxepin-11-ylidene)propyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(=CCC[NH+](C)C)c3ccccc3OC2
Canonical_SMILES	C[NH+](CC/C=C/1c2ccccc2OCc2c1cccc2)C
InChI	1/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/fC19H22NO/h20H/q+1
InChI_3D	1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/b17-11-
AuxInfo	1/1/N:16,17,3,1,2,4,18,7,5,6,14,8,19,15,11,9,13,10,12,20,21/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;w13;s11;;;s14;s18;s16s17s19;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:-.2102,-.9833,0;-5.4299,-1.0265,0;;-5.6612,-.0428,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-.7466,.6767,0;-4.9235,.647,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-2.3279,1.1516,0;-.7005,-5.165,0;.6639,-4.793,0;-1.9407,-3.3044,0;-1.0725,-3.8006,0;-.2043,-4.2968,0;-3.332,1.1502,0;.1605,-1.3188,0;-5.7945,-1.3686,0;.4759,.1535,0;-6.1397,.1021,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-.6427,1.1658,0;-5.0373,1.1339,0;-3.2408,-3.0601,0;-2.4396,1.639,0;-1.8775,1.3688,0;-.2664,-5.4131,0;-1.1346,-4.9169,0;-.9486,-5.5991,0;.4158,-5.2271,0;.912,-4.3589,0;1.098,-5.0411,0;-2.1888,-3.7385,0;-1.6926,-2.8703,0;-.8244,-3.3665,0;-1.3206,-4.2347,0;.0438,-3.8627,0;
Duplicates	DB01142_p7;DB14750_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p7.sdf