CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190181_p7 (2532354)

Formula C₃₃H₃₂N₅O₃

MW 546.65

InChIKey GPPDTZYGLGQQHD-DTKUNAFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.74

logP 4.05758

PSA 111.93

MR 161.525

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.94507

PM7_Total_Energy_ev -6294.80512

PM7_Electronic_Energy_ev -62764.28825

PM7_Dipole_Debye 19.59631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.416

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 536.26

PM7_COSMO_Volue_cubic_ang 664.66

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 10.416

PM7_Energy_Gap_ev 6.59

PM7_Global_Hardness_ev 3.295

PM7_Global_Softness_ev 0.30349013657056145

PM7_Chemical_Potential_ev -7.121

PM7_Electronigativity_ev 7.121

PM7_Back_Donation_Energy_ev -0.82375

PM7_Electrophilicity_ev 7.694786191198786

OPENEYE_Name 2-acetamidoethyl-[[2-[(2-cyano-4-pyridyl)methoxy]-4-(4-phenylindoline-1-carbonyl)phenyl]methyl]ammonium

SMILES C(#N)c1cc(ccn1)COc2cc(ccc2C[NH2+]CCNC(=O)C)C(=O)N3c4cccc(c4CC3)c5ccccc5

Canonical_SMILES N#Cc1nccc(c1)COc1cc(ccc1C[NH2+]CCNC(=O)C)C(=O)N1CCc2c1cccc2c1ccccc1

InChI 1/C33H31N5O3/c1-23(39)36-16-15-35-21-27-11-10-26(19-32(27)41-22-24-12-14-37-28(18-24)20-34)33(40)38-17-13-30-29(8-5-9-31(30)38)25-6-3-2-4-7-25/h2-12,14,18-19,35H,13,15-17,21-22H2,1H3,(H,36,39)/p+1/fC33H32N5O3/h35-36H/q+1

InChI_3D 1S/C33H31N5O3/c1-23(39)36-16-15-35-21-27-11-10-26(19-32(27)41-22-24-12-14-37-28(18-24)20-34)33(40)38-17-13-30-29(8-5-9-31(30)38)25-6-3-2-4-7-25/h2-12,14,18-19,35H,13,15-17,21-22H2,1H3,(H,36,39)/p+1

AuxInfo 1/1/N:29,2,3,4,5,6,7,8,11,9,10,12,27,15,33,32,28,13,14,1,30,31,26,22,17,19,21,16,18,20,23,24,25,34,38,37,35,36,40,39,41/E:(3,4)(6,7)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;d12;s1s13;d6s7;s8s17;s9d14;d18;s10;s12d13;d11s20;s14d21;s19;;s20;s27;s26;s21;s22;;s32;t1;s15d16;s23s25s28;s26s32;s30s33;d25;d26;s24s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;s38;s38;/rC:7.4629,-2.9916,0;.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;5.025,3.5825,0;6.0022,3.7947,0;.868,1.5138,0;5.4488,-.7613,0;7.0997,-1.295,0;5.3883,1.8858,0;5.1396,-1.7177,0;6.7905,-2.2515,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.6759,3.0486,0;6.4273,-.5548,0;1.736,1.0058,0;6.3724,2.0904,0;3.0028,2.268,0;11.8668,5.0622,0;2.6938,-.3125,0;3.2858,.5023,0;12.8441,5.2744,0;7.6531,3.2609,0;6.735,.3967,0;10.5848,3.8975,0;9.6076,3.6853,0;8.1353,-3.7318,0;5.8089,-2.4677,0;2.6938,1.3169,0;11.562,4.1098,0;8.6304,3.4731,0;2.3337,3.0111,0;11.1944,5.8024,0;7.0426,1.3483,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;4.6898,3.9535,0;6.1553,4.2706,0;.868,2.0138,0;5.1143,-.3897,0;7.5885,-1.1896,0;5.233,1.4105,0;4.6504,-1.821,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;12.7379,5.763,0;12.9502,4.7858,0;13.3327,5.3805,0;7.547,3.7495,0;7.7593,2.7722,0;7.2107,.2429,0;6.2592,.5506,0;10.4787,4.3861,0;10.6909,3.4089,0;9.7137,3.1967,0;9.5015,4.1739,0;11.8982,3.7397,0;8.5242,3.9617,0;8.7365,2.9845,0;

Duplicates CHEMBL5190181_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p7.sdf

Formula	C₃₃H₃₂N₅O₃
MW	546.65
InChIKey	GPPDTZYGLGQQHD-DTKUNAFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.74
logP	4.05758
PSA	111.93
MR	161.525
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.94507
PM7_Total_Energy_ev	-6294.80512
PM7_Electronic_Energy_ev	-62764.28825
PM7_Dipole_Debye	19.59631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.416
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	536.26
PM7_COSMO_Volue_cubic_ang	664.66
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	10.416
PM7_Energy_Gap_ev	6.59
PM7_Global_Hardness_ev	3.295
PM7_Global_Softness_ev	0.30349013657056145
PM7_Chemical_Potential_ev	-7.121
PM7_Electronigativity_ev	7.121
PM7_Back_Donation_Energy_ev	-0.82375
PM7_Electrophilicity_ev	7.694786191198786
OPENEYE_Name	2-acetamidoethyl-[[2-[(2-cyano-4-pyridyl)methoxy]-4-(4-phenylindoline-1-carbonyl)phenyl]methyl]ammonium
SMILES	C(#N)c1cc(ccn1)COc2cc(ccc2C[NH2+]CCNC(=O)C)C(=O)N3c4cccc(c4CC3)c5ccccc5
Canonical_SMILES	N#Cc1nccc(c1)COc1cc(ccc1C[NH2+]CCNC(=O)C)C(=O)N1CCc2c1cccc2c1ccccc1
InChI	1/C33H31N5O3/c1-23(39)36-16-15-35-21-27-11-10-26(19-32(27)41-22-24-12-14-37-28(18-24)20-34)33(40)38-17-13-30-29(8-5-9-31(30)38)25-6-3-2-4-7-25/h2-12,14,18-19,35H,13,15-17,21-22H2,1H3,(H,36,39)/p+1/fC33H32N5O3/h35-36H/q+1
InChI_3D	1S/C33H31N5O3/c1-23(39)36-16-15-35-21-27-11-10-26(19-32(27)41-22-24-12-14-37-28(18-24)20-34)33(40)38-17-13-30-29(8-5-9-31(30)38)25-6-3-2-4-7-25/h2-12,14,18-19,35H,13,15-17,21-22H2,1H3,(H,36,39)/p+1
AuxInfo	1/1/N:29,2,3,4,5,6,7,8,11,9,10,12,27,15,33,32,28,13,14,1,30,31,26,22,17,19,21,16,18,20,23,24,25,34,38,37,35,36,40,39,41/E:(3,4)(6,7)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;d9;s5;;;;d12;s1s13;d6s7;s8s17;s9d14;d18;s10;s12d13;d11s20;s14d21;s19;;s20;s27;s26;s21;s22;;s32;t1;s15d16;s23s25s28;s26s32;s30s33;d25;d26;s24s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;s38;s38;/rC:7.4629,-2.9916,0;.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;5.025,3.5825,0;6.0022,3.7947,0;.868,1.5138,0;5.4488,-.7613,0;7.0997,-1.295,0;5.3883,1.8858,0;5.1396,-1.7177,0;6.7905,-2.2515,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.6759,3.0486,0;6.4273,-.5548,0;1.736,1.0058,0;6.3724,2.0904,0;3.0028,2.268,0;11.8668,5.0622,0;2.6938,-.3125,0;3.2858,.5023,0;12.8441,5.2744,0;7.6531,3.2609,0;6.735,.3967,0;10.5848,3.8975,0;9.6076,3.6853,0;8.1353,-3.7318,0;5.8089,-2.4677,0;2.6938,1.3169,0;11.562,4.1098,0;8.6304,3.4731,0;2.3337,3.0111,0;11.1944,5.8024,0;7.0426,1.3483,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;4.6898,3.9535,0;6.1553,4.2706,0;.868,2.0138,0;5.1143,-.3897,0;7.5885,-1.1896,0;5.233,1.4105,0;4.6504,-1.821,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;12.7379,5.763,0;12.9502,4.7858,0;13.3327,5.3805,0;7.547,3.7495,0;7.7593,2.7722,0;7.2107,.2429,0;6.2592,.5506,0;10.4787,4.3861,0;10.6909,3.4089,0;9.7137,3.1967,0;9.5015,4.1739,0;11.8982,3.7397,0;8.5242,3.9617,0;8.7365,2.9845,0;
Duplicates	CHEMBL5190181_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190181_p7.sdf