CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107519_p7 (8032)

Formula C₂₀H₂₃N₂O₂

MW 323.41

InChIKey RZOTXAGRCRSXDN-ZGJYJADSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.2631

PSA 48.92

MR 100.017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.2718

PM7_Total_Energy_ev -3723.48863

PM7_Electronic_Energy_ev -30589.99799

PM7_Dipole_Debye 9.96562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.217

PM7_LUMO_Energy_ev -3.405

PM7_COSMO_Area_square_ang 337.76

PM7_COSMO_Volue_cubic_ang 385.3

PM7_Electron_Affinity_ev 3.405

PM7_Ionization_Energy_ev 11.217

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -7.311

PM7_Electronigativity_ev 7.311

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 6.842130184331797

OPENEYE_Name (12~{R},13~{R})-13-propyl-4,6-dioxa-13-azoniapentacyclo[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(cc5CC[NH+]4CCC)N)OCO2

Canonical_SMILES CCC[N@@H+]1CCc2c3[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/p+1/fC20H23N2O2/h22H/q+1

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/p+1/t16-/m1/s1

AuxInfo 1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.6512,-5.4251,0;3.4775,-4.4403,0;3.3039,-3.4555,0;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;4.1436,-5.3383,0;3.1588,-5.5119,0;3.738,-5.9175,0;2.9851,-4.5271,0;3.9699,-4.3535,0;2.8115,-3.5423,0;3.7963,-3.3686,0;4.25,3.0311,0;5,2.5981,0;2.5302,-1.9031,0;

Duplicates CHEMBL107519_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p7.sdf

Formula	C₂₀H₂₃N₂O₂
MW	323.41
InChIKey	RZOTXAGRCRSXDN-ZGJYJADSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.2631
PSA	48.92
MR	100.017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.2718
PM7_Total_Energy_ev	-3723.48863
PM7_Electronic_Energy_ev	-30589.99799
PM7_Dipole_Debye	9.96562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.217
PM7_LUMO_Energy_ev	-3.405
PM7_COSMO_Area_square_ang	337.76
PM7_COSMO_Volue_cubic_ang	385.3
PM7_Electron_Affinity_ev	3.405
PM7_Ionization_Energy_ev	11.217
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-7.311
PM7_Electronigativity_ev	7.311
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	6.842130184331797
OPENEYE_Name	(12~{R},13~{R})-13-propyl-4,6-dioxa-13-azoniapentacyclo[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(cc5CC[NH+]4CCC)N)OCO2
Canonical_SMILES	CCC[N@@H+]1CCc2c3[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/p+1/fC20H23N2O2/h22H/q+1
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/p+1/t16-/m1/s1
AuxInfo	1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;3.6512,-5.4251,0;3.4775,-4.4403,0;3.3039,-3.4555,0;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;4.1436,-5.3383,0;3.1588,-5.5119,0;3.738,-5.9175,0;2.9851,-4.5271,0;3.9699,-4.3535,0;2.8115,-3.5423,0;3.7963,-3.3686,0;4.25,3.0311,0;5,2.5981,0;2.5302,-1.9031,0;
Duplicates	CHEMBL107519_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107519_p7.sdf