CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105395_s0_p7 (5599)

Formula C₂₂H₂₂N₃O₂

MW 360.43

InChIKey CDJBWPMAVJSWPS-WTNIJFMTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 4.9673

PSA 90.37

MR 108.747

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.08326

PM7_Total_Energy_ev -4141.46721

PM7_Electronic_Energy_ev -33611.22412

PM7_Dipole_Debye 26.23692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.652

PM7_LUMO_Energy_ev -4.882

PM7_COSMO_Area_square_ang 386.85

PM7_COSMO_Volue_cubic_ang 433.31

PM7_Electron_Affinity_ev 4.882

PM7_Ionization_Energy_ev 10.652

PM7_Energy_Gap_ev 5.77

PM7_Global_Hardness_ev 2.885

PM7_Global_Softness_ev 0.3466204506065858

PM7_Chemical_Potential_ev -7.767

PM7_Electronigativity_ev 7.767

PM7_Back_Donation_Energy_ev -0.72125

PM7_Electrophilicity_ev 10.45516273830156

OPENEYE_Name [amino-[6-(phenylcarbamoyl)-8-[(3~{S})-tetrahydrofuran-3-yl]-2-naphthyl]methylene]ammonium

SMILES c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)C4CCOC4)C(=[NH2+])N

Canonical_SMILES O=C(c1cc([C@H]2COCC2)c2c(c1)ccc(c2)C(=[NH2])N)Nc1ccccc1

InChI 1/C22H21N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-7,10-12,16H,8-9,13H2,(H3,23,24)(H,25,26)/p+1/fC22H22N3O2/h25H,23-24H2/q+1

InChI_3D 1S/C22H22N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-7,10-12,16H,8-9,13,23-24H2,(H,25,26)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,19,20,8,9,10,21,11,13,22,14,16,12,15,17,18,23,24,25,26,27/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s4d8;s9s11;s5d9;s8d10;s10d12;d6s7;s13;s14;;s19;;s15s19s21;d17;s17;s16s18;d18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s23;/rC:8.0354,2.933,0;7.0583,3.1457,0;8.3453,1.9822,0;4.3165,-2.4857,0;3.6381,-3.2279,0;6.3842,2.4001,0;7.6712,1.2366,0;4.6787,-.7907,0;2.3499,-2.0642,0;3.3852,.38,0;4.0019,-1.5307,0;3.0188,-1.3186,0;2.6547,-3.0171,0;4.3683,.168,0;2.7127,-.3666,0;6.6872,1.4417,0;1.9833,-3.7582,0;5.0389,.9098,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.2893,-4.7102,0;1.0058,-3.5472,0;6.0166,.6999,0;4.7318,1.8614,0;.5008,1.5426,0;8.3708,3.3039,0;6.9054,3.6218,0;8.8344,1.878,0;4.8054,-2.5905,0;3.7904,-3.7042,0;5.8956,2.5064,0;7.8262,.7612,0;5.1674,-.8968,0;1.861,-1.9595,0;3.2315,.8558,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.9535,-5.0807,0;.8528,-3.0712,0;.67,-3.9177,0;6.1702,.2241,0;2.778,-4.8157,0;

Duplicates CHEMBL105395_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p7.sdf

Formula	C₂₂H₂₂N₃O₂
MW	360.43
InChIKey	CDJBWPMAVJSWPS-WTNIJFMTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	4.9673
PSA	90.37
MR	108.747
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.08326
PM7_Total_Energy_ev	-4141.46721
PM7_Electronic_Energy_ev	-33611.22412
PM7_Dipole_Debye	26.23692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.652
PM7_LUMO_Energy_ev	-4.882
PM7_COSMO_Area_square_ang	386.85
PM7_COSMO_Volue_cubic_ang	433.31
PM7_Electron_Affinity_ev	4.882
PM7_Ionization_Energy_ev	10.652
PM7_Energy_Gap_ev	5.77
PM7_Global_Hardness_ev	2.885
PM7_Global_Softness_ev	0.3466204506065858
PM7_Chemical_Potential_ev	-7.767
PM7_Electronigativity_ev	7.767
PM7_Back_Donation_Energy_ev	-0.72125
PM7_Electrophilicity_ev	10.45516273830156
OPENEYE_Name	[amino-[6-(phenylcarbamoyl)-8-[(3~{S})-tetrahydrofuran-3-yl]-2-naphthyl]methylene]ammonium
SMILES	c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)C4CCOC4)C(=[NH2+])N
Canonical_SMILES	O=C(c1cc([C@H]2COCC2)c2c(c1)ccc(c2)C(=[NH2])N)Nc1ccccc1
InChI	1/C22H21N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-7,10-12,16H,8-9,13H2,(H3,23,24)(H,25,26)/p+1/fC22H22N3O2/h25H,23-24H2/q+1
InChI_3D	1S/C22H22N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-7,10-12,16H,8-9,13,23-24H2,(H,25,26)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,19,20,8,9,10,21,11,13,22,14,16,12,15,17,18,23,24,25,26,27/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s4d8;s9s11;s5d9;s8d10;s10d12;d6s7;s13;s14;;s19;;s15s19s21;d17;s17;s16s18;d18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s23;/rC:8.0354,2.933,0;7.0583,3.1457,0;8.3453,1.9822,0;4.3165,-2.4857,0;3.6381,-3.2279,0;6.3842,2.4001,0;7.6712,1.2366,0;4.6787,-.7907,0;2.3499,-2.0642,0;3.3852,.38,0;4.0019,-1.5307,0;3.0188,-1.3186,0;2.6547,-3.0171,0;4.3683,.168,0;2.7127,-.3666,0;6.6872,1.4417,0;1.9833,-3.7582,0;5.0389,.9098,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.2893,-4.7102,0;1.0058,-3.5472,0;6.0166,.6999,0;4.7318,1.8614,0;.5008,1.5426,0;8.3708,3.3039,0;6.9054,3.6218,0;8.8344,1.878,0;4.8054,-2.5905,0;3.7904,-3.7042,0;5.8956,2.5064,0;7.8262,.7612,0;5.1674,-.8968,0;1.861,-1.9595,0;3.2315,.8558,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.9535,-5.0807,0;.8528,-3.0712,0;.67,-3.9177,0;6.1702,.2241,0;2.778,-4.8157,0;
Duplicates	CHEMBL105395_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105395_s0_p7.sdf