CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13463_p0 (11211)

Formula C₂₁H₂₁NO₂

MW 319.4

InChIKey VZVRZTZPHOHSCK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.7086

PSA 25.61

MR 97.453

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.52598

PM7_Total_Energy_ev -3637.48707

PM7_Electronic_Energy_ev -28696.62227

PM7_Dipole_Debye 2.19947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 353.07

PM7_COSMO_Volue_cubic_ang 393.06

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.6382373289406993

OPENEYE_Name (3~{Z})-3-(12~{H}-benzofuro[3,2-c][1]benzoxepin-6-ylidene)-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1ccc2c(c1)c3c(o2)C(=CCCN(C)C)c4ccccc4OC3

Canonical_SMILES CN(CC/C=C1/c2ccccc2OCc2c1oc1c2cccc1)C

InChI 1/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3

InChI_3D 1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3/b17-10-

AuxInfo 1/0/N:18,19,2,1,4,3,20,6,5,16,8,7,21,17,10,9,15,11,13,12,14,22,24,23/E:(1,2)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;s10s14;w15;s11;;;s16;s20;s18s19s21;s12s14;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;6.0023,2.8679,0;-.5,.866,0;6.3396,1.9265,0;1,0,0;5.0183,3.0464,0;0,1.7321,0;5.693,1.1637,0;1.5,.866,0;4.3717,2.2836,0;2.4781,1.0739,0;1,1.7321,0;4.7091,1.3422,0;2.5827,2.0685,0;3.4254,2.6068,0;3.306,3.5997,0;3.1905,.3721,0;-.2527,4.1789,0;.428,5.7716,0;2.3865,3.9927,0;1.4669,4.3857,0;.5474,4.7787,0;1.6691,2.4752,0;4.1834,.4915,0;-.25,-.433,0;6.3256,3.2493,0;-1,.866,0;6.8315,1.8372,0;1.25,-.433,0;4.8497,3.5171,0;-.25,2.1651,0;5.8616,.693,0;3.7061,3.8996,0;3.3592,-.0986,0;2.7692,.103,0;.0472,3.7788,0;-.5526,4.579,0;-.6528,3.879,0;-.0684,5.7119,0;.9245,5.8313,0;.3683,6.268,0;2.19,3.5329,0;2.583,4.4524,0;1.2704,3.9259,0;1.6635,4.8455,0;

Duplicates DB13463_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13463_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13463_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13463_p0.sdf

Formula	C₂₁H₂₁NO₂
MW	319.4
InChIKey	VZVRZTZPHOHSCK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.7086
PSA	25.61
MR	97.453
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.52598
PM7_Total_Energy_ev	-3637.48707
PM7_Electronic_Energy_ev	-28696.62227
PM7_Dipole_Debye	2.19947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	353.07
PM7_COSMO_Volue_cubic_ang	393.06
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.6382373289406993
OPENEYE_Name	(3~{Z})-3-(12~{H}-benzofuro[3,2-c][1]benzoxepin-6-ylidene)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1ccc2c(c1)c3c(o2)C(=CCCN(C)C)c4ccccc4OC3
Canonical_SMILES	CN(CC/C=C1/c2ccccc2OCc2c1oc1c2cccc1)C
InChI	1/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3
InChI_3D	1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3/b17-10-
AuxInfo	1/0/N:18,19,2,1,4,3,20,6,5,16,8,7,21,17,10,9,15,11,13,12,14,22,24,23/E:(1,2)/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;s10s14;w15;s11;;;s16;s20;s18s19s21;s12s14;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;6.0023,2.8679,0;-.5,.866,0;6.3396,1.9265,0;1,0,0;5.0183,3.0464,0;0,1.7321,0;5.693,1.1637,0;1.5,.866,0;4.3717,2.2836,0;2.4781,1.0739,0;1,1.7321,0;4.7091,1.3422,0;2.5827,2.0685,0;3.4254,2.6068,0;3.306,3.5997,0;3.1905,.3721,0;-.2527,4.1789,0;.428,5.7716,0;2.3865,3.9927,0;1.4669,4.3857,0;.5474,4.7787,0;1.6691,2.4752,0;4.1834,.4915,0;-.25,-.433,0;6.3256,3.2493,0;-1,.866,0;6.8315,1.8372,0;1.25,-.433,0;4.8497,3.5171,0;-.25,2.1651,0;5.8616,.693,0;3.7061,3.8996,0;3.3592,-.0986,0;2.7692,.103,0;.0472,3.7788,0;-.5526,4.579,0;-.6528,3.879,0;-.0684,5.7119,0;.9245,5.8313,0;.3683,6.268,0;2.19,3.5329,0;2.583,4.4524,0;1.2704,3.9259,0;1.6635,4.8455,0;
Duplicates	DB13463_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13463_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13463_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13463_p0.sdf