CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198702_p7 (2541627)

Formula C₂₅H₂₄N₃O₃

MW 414.48

InChIKey PGJDJNFDJIIPKU-SGDCJBQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.8184

PSA 83.18

MR 124.149

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.29979

PM7_Total_Energy_ev -4830.8454

PM7_Electronic_Energy_ev -39651.58141

PM7_Dipole_Debye 27.95623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.659

PM7_LUMO_Energy_ev -4.412

PM7_COSMO_Area_square_ang 439.53

PM7_COSMO_Volue_cubic_ang 491.08

PM7_Electron_Affinity_ev 4.412

PM7_Ionization_Energy_ev 10.659

PM7_Energy_Gap_ev 6.247

PM7_Global_Hardness_ev 3.1235

PM7_Global_Softness_ev 0.3201536737634064

PM7_Chemical_Potential_ev -7.5355

PM7_Electronigativity_ev 7.5355

PM7_Back_Donation_Energy_ev -0.780875

PM7_Electrophilicity_ev 9.089764727068992

OPENEYE_Name [4-[4-(1,3-benzoxazol-5-yl)indoline-1-carbonyl]phenyl]methyl-(2-hydroxyethyl)ammonium

SMILES c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)C[NH2+]CCO)c4ccc5c(c4)nco5

Canonical_SMILES OCC[NH2+]Cc1ccc(cc1)C(=O)N1CCc2c1cccc2c1ccc2c(c1)nco2

InChI 1/C25H23N3O3/c29-13-11-26-15-17-4-6-18(7-5-17)25(30)28-12-10-21-20(2-1-3-23(21)28)19-8-9-24-22(14-19)27-16-31-24/h1-9,14,16,26,29H,10-13,15H2/p+1/fC25H24N3O3/h26H/q+1

InChI_3D 1S/C25H23N3O3/c29-13-11-26-15-17-4-6-18(7-5-17)25(30)28-12-10-21-20(2-1-3-23(21)28)19-8-9-24-22(14-19)27-16-31-24/h1-9,14,16,26,29H,10-13,15H2/p+1

AuxInfo 1/1/N:1,2,8,6,7,4,5,3,9,21,24,22,25,10,23,11,16,14,12,13,15,17,18,19,20,28,26,27,31,29,30/E:(4,5)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s3d10;s2s12;s4d5;d13;s6d7;s10;d8s15;s9d17;s14;s15;s21;s16;;s24;d11s17;s18s20s22;s23s24;d20;s11s19;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s31;s28;/rC:0,1.0058,0;;1.7375,-2.0024,0;5.0208,3.5838,0;5.3816,1.8867,0;6.004,3.7928,0;6.3648,2.0957,0;.868,1.5138,0;1.7415,-3.0081,0;.0014,-1.9989,0;-.3465,-4.5922,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.681,3.0498,0;-.0045,-2.9989,0;1.736,1.0058,0;.8666,-3.5041,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.6592,3.2578,0;9.6155,3.6736,0;10.5936,3.8815,0;-.7543,-3.6713,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;.6552,-4.4887,0;11.5717,4.0895,0;-.4337,1.2545,0;-.4327,-.2506,0;2.1703,-1.752,0;4.6857,3.9549,0;5.2264,1.4114,0;6.1571,4.2688,0;6.6983,1.7232,0;.868,2.0138,0;2.174,-3.259,0;-.431,-1.7478,0;-.5973,-5.0247,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.5552,3.7468,0;7.7631,2.7687,0;9.7194,3.1845,0;9.5115,4.1627,0;10.4896,4.3706,0;10.6976,3.3925,0;8.5333,3.9548,0;11.7262,4.565,0;8.7413,2.9766,0;

Duplicates CHEMBL5198702_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p7.sdf

Formula	C₂₅H₂₄N₃O₃
MW	414.48
InChIKey	PGJDJNFDJIIPKU-SGDCJBQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.8184
PSA	83.18
MR	124.149
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.29979
PM7_Total_Energy_ev	-4830.8454
PM7_Electronic_Energy_ev	-39651.58141
PM7_Dipole_Debye	27.95623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.659
PM7_LUMO_Energy_ev	-4.412
PM7_COSMO_Area_square_ang	439.53
PM7_COSMO_Volue_cubic_ang	491.08
PM7_Electron_Affinity_ev	4.412
PM7_Ionization_Energy_ev	10.659
PM7_Energy_Gap_ev	6.247
PM7_Global_Hardness_ev	3.1235
PM7_Global_Softness_ev	0.3201536737634064
PM7_Chemical_Potential_ev	-7.5355
PM7_Electronigativity_ev	7.5355
PM7_Back_Donation_Energy_ev	-0.780875
PM7_Electrophilicity_ev	9.089764727068992
OPENEYE_Name	[4-[4-(1,3-benzoxazol-5-yl)indoline-1-carbonyl]phenyl]methyl-(2-hydroxyethyl)ammonium
SMILES	c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)C[NH2+]CCO)c4ccc5c(c4)nco5
Canonical_SMILES	OCC[NH2+]Cc1ccc(cc1)C(=O)N1CCc2c1cccc2c1ccc2c(c1)nco2
InChI	1/C25H23N3O3/c29-13-11-26-15-17-4-6-18(7-5-17)25(30)28-12-10-21-20(2-1-3-23(21)28)19-8-9-24-22(14-19)27-16-31-24/h1-9,14,16,26,29H,10-13,15H2/p+1/fC25H24N3O3/h26H/q+1
InChI_3D	1S/C25H23N3O3/c29-13-11-26-15-17-4-6-18(7-5-17)25(30)28-12-10-21-20(2-1-3-23(21)28)19-8-9-24-22(14-19)27-16-31-24/h1-9,14,16,26,29H,10-13,15H2/p+1
AuxInfo	1/1/N:1,2,8,6,7,4,5,3,9,21,24,22,25,10,23,11,16,14,12,13,15,17,18,19,20,28,26,27,31,29,30/E:(4,5)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s3d10;s2s12;s4d5;d13;s6d7;s10;d8s15;s9d17;s14;s15;s21;s16;;s24;d11s17;s18s20s22;s23s24;d20;s11s19;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s31;s28;/rC:0,1.0058,0;;1.7375,-2.0024,0;5.0208,3.5838,0;5.3816,1.8867,0;6.004,3.7928,0;6.3648,2.0957,0;.868,1.5138,0;1.7415,-3.0081,0;.0014,-1.9989,0;-.3465,-4.5922,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.681,3.0498,0;-.0045,-2.9989,0;1.736,1.0058,0;.8666,-3.5041,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.6592,3.2578,0;9.6155,3.6736,0;10.5936,3.8815,0;-.7543,-3.6713,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;.6552,-4.4887,0;11.5717,4.0895,0;-.4337,1.2545,0;-.4327,-.2506,0;2.1703,-1.752,0;4.6857,3.9549,0;5.2264,1.4114,0;6.1571,4.2688,0;6.6983,1.7232,0;.868,2.0138,0;2.174,-3.259,0;-.431,-1.7478,0;-.5973,-5.0247,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.5552,3.7468,0;7.7631,2.7687,0;9.7194,3.1845,0;9.5115,4.1627,0;10.4896,4.3706,0;10.6976,3.3925,0;8.5333,3.9548,0;11.7262,4.565,0;8.7413,2.9766,0;
Duplicates	CHEMBL5198702_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p7.sdf