CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107519_p0 (8031)

Formula C₂₀H₂₂N₂O₂

MW 322.41

InChIKey RZOTXAGRCRSXDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.0489

PSA 47.72

MR 99.0544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.93525

PM7_Total_Energy_ev -3715.77603

PM7_Electronic_Energy_ev -30147.33159

PM7_Dipole_Debye 2.23069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.045

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 337.16

PM7_COSMO_Volue_cubic_ang 381.47

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.045

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.2105

PM7_Electronigativity_ev 4.2105

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.3116847372538794

OPENEYE_Name (12~{R},13~{R})-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{3,7}.0^{16,20}]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-amine

SMILES c1cc2c(c-3c1CC4c5c3cc(cc5CCN4CCC)N)OCO2

Canonical_SMILES CCCN1CCc2c3[C@H]1Cc1ccc4c(c1c3cc(c2)N)OCO4

InChI 1/C20H22N2O2/c1-2-6-22-7-5-13-8-14(21)10-15-18(13)16(22)9-12-3-4-17-20(19(12)15)24-11-23-17/h3-4,8,10,16H,2,5-7,9,11,21H2,1H3

InChI_3D 1S/C20H22N2O2/c1-2-6-22-7-5-13-8-14(21)10-15-18(13)16(22)9-12-3-4-17-20(19(12)15)24-11-23-17/h3-4,8,10,16H,2,5-7,9,11,21H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:18,19,1,2,14,20,15,4,13,3,16,7,8,10,5,17,11,9,6,12,22,21,23,24/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s1d6;s4;s5d8;s3d4;s2;s6d11;s7;s8;s14;;s9s13;;s18;s19;s15s17s20;s10;s11s16;s12s16;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;/rC:;-.5,.866,0;3,1.732,0;4.5,.866,0;2.5,.866,0;1.5,.866,0;1,0,0;4,0,0;3,0,0;4,1.732,0;0,1.7321,0;1,1.7321,0;1.5,-.866,0;4.5,-.866,0;4,-1.7321,0;.5,3.2709,0;2.5,-.866,0;1.5,-4.3301,0;2,-3.4641,0;2.5,-2.5981,0;3,-1.7321,0;4.5,2.5981,0;-.309,2.6831,0;1.309,2.6831,0;-.25,-.433,0;-1,.866,0;2.75,2.1651,0;5,.866,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;4.4698,-1.9031,0;3.9132,-2.2245,0;.1654,3.6425,0;.8346,3.6425,0;2.25,-1.299,0;1.933,-4.5801,0;1.067,-4.0801,0;1.25,-4.7631,0;1.567,-3.2141,0;2.433,-3.7141,0;2.067,-2.3481,0;2.933,-2.8481,0;4.25,3.0311,0;5,2.5981,0;

Duplicates CHEMBL107519_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p0.sdf

Formula	C₂₀H₂₂N₂O₂
MW	322.41
InChIKey	RZOTXAGRCRSXDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.0489
PSA	47.72
MR	99.0544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.93525
PM7_Total_Energy_ev	-3715.77603
PM7_Electronic_Energy_ev	-30147.33159
PM7_Dipole_Debye	2.23069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.045
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	337.16
PM7_COSMO_Volue_cubic_ang	381.47
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.045
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.2105
PM7_Electronigativity_ev	4.2105
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.3116847372538794
OPENEYE_Name	(12~{R},13~{R})-13-propyl-4,6-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{3,7}.0^{16,20}]icosa-1(19),2(10),3(7),8,16(20),17-hexaen-18-amine
SMILES	c1cc2c(c-3c1CC4c5c3cc(cc5CCN4CCC)N)OCO2
Canonical_SMILES	CCCN1CCc2c3[C@H]1Cc1ccc4c(c1c3cc(c2)N)OCO4
InChI	1/C20H22N2O2/c1-2-6-22-7-5-13-8-14(21)10-15-18(13)16(22)9-12-3-4-17-20(19(12)15)24-11-23-17/h3-4,8,10,16H,2,5-7,9,11,21H2,1H3
InChI_3D	1S/C20H22N2O2/c1-2-6-22-7-5-13-8-14(21)10-15-18(13)16(22)9-12-3-4-17-20(19(12)15)24-11-23-17/h3-4,8,10,16H,2,5-7,9,11,21H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:18,19,1,2,14,20,15,4,13,3,16,7,8,10,5,17,11,9,6,12,22,21,23,24/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s5;s1d6;s4;s5d8;s3d4;s2;s6d11;s7;s8;s14;;s9s13;;s18;s19;s15s17s20;s10;s11s16;s12s16;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;/rC:;-.5,.866,0;3,1.732,0;4.5,.866,0;2.5,.866,0;1.5,.866,0;1,0,0;4,0,0;3,0,0;4,1.732,0;0,1.7321,0;1,1.7321,0;1.5,-.866,0;4.5,-.866,0;4,-1.7321,0;.5,3.2709,0;2.5,-.866,0;1.5,-4.3301,0;2,-3.4641,0;2.5,-2.5981,0;3,-1.7321,0;4.5,2.5981,0;-.309,2.6831,0;1.309,2.6831,0;-.25,-.433,0;-1,.866,0;2.75,2.1651,0;5,.866,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;4.4698,-1.9031,0;3.9132,-2.2245,0;.1654,3.6425,0;.8346,3.6425,0;2.25,-1.299,0;1.933,-4.5801,0;1.067,-4.0801,0;1.25,-4.7631,0;1.567,-3.2141,0;2.433,-3.7141,0;2.067,-2.3481,0;2.933,-2.8481,0;4.25,3.0311,0;5,2.5981,0;
Duplicates	CHEMBL107519_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p0.sdf