CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01142_p0 (1336)

Formula C₁₉H₂₁NO

MW 279.38

InChIKey ODQWQRRAPPTVAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 3.9624

PSA 12.47

MR 87.681

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.94451

PM7_Total_Energy_ev -3097.34073

PM7_Electronic_Energy_ev -23788.72348

PM7_Dipole_Debye 1.61989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 320.15

PM7_COSMO_Volue_cubic_ang 362.28

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 2.2447543611504006

OPENEYE_Name (3~{Z})-3-(6~{H}-benzo[c][1]benzoxepin-11-ylidene)-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1ccc2c(c1)C(=CCCN(C)C)c3ccccc3OC2

Canonical_SMILES CN(CC/C=C1/c2ccccc2OCc2c1cccc2)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

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/b17-11-

AuxInfo 1/0/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)/rA:42nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.396,-5.3196,0;-6.2686,-3.8234,0;-3.6727,-3.312,0;-4.5366,-3.8158,0;-5.4004,-4.3196,0;-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;-2.3748,-3.0563,0;-2.4396,1.639,0;-1.8775,1.3688,0;-4.896,-5.3174,0;-5.896,-5.3218,0;-5.3938,-5.8196,0;-6.5167,-4.2575,0;-6.0205,-3.3893,0;-6.7027,-3.5753,0;-3.4208,-3.7439,0;-3.9246,-2.8801,0;-4.2847,-4.2477,0;-4.7885,-3.3839,0;

Duplicates DB01142_p0;DB14750_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p0.sdf

Formula	C₁₉H₂₁NO
MW	279.38
InChIKey	ODQWQRRAPPTVAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	3.9624
PSA	12.47
MR	87.681
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.94451
PM7_Total_Energy_ev	-3097.34073
PM7_Electronic_Energy_ev	-23788.72348
PM7_Dipole_Debye	1.61989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	320.15
PM7_COSMO_Volue_cubic_ang	362.28
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	2.2447543611504006
OPENEYE_Name	(3~{Z})-3-(6~{H}-benzo[c][1]benzoxepin-11-ylidene)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1ccc2c(c1)C(=CCCN(C)C)c3ccccc3OC2
Canonical_SMILES	CN(CC/C=C1/c2ccccc2OCc2c1cccc2)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
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/b17-11-
AuxInfo	1/0/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)/rA:42nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.396,-5.3196,0;-6.2686,-3.8234,0;-3.6727,-3.312,0;-4.5366,-3.8158,0;-5.4004,-4.3196,0;-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;-2.3748,-3.0563,0;-2.4396,1.639,0;-1.8775,1.3688,0;-4.896,-5.3174,0;-5.896,-5.3218,0;-5.3938,-5.8196,0;-6.5167,-4.2575,0;-6.0205,-3.3893,0;-6.7027,-3.5753,0;-3.4208,-3.7439,0;-3.9246,-2.8801,0;-4.2847,-4.2477,0;-4.7885,-3.3839,0;
Duplicates	DB01142_p0;DB14750_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01142_p0.sdf