CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198866_p7 (2541814)

Formula C₂₈H₃₁N₃O₃

MW 457.57

InChIKey CUBVYVCMJWLKDD-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.9468

PSA 94.09

MR 138.442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.20212

PM7_Total_Energy_ev -5300.90279

PM7_Electronic_Energy_ev -49732.3066

PM7_Dipole_Debye 6.0334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.13

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 475.5

PM7_COSMO_Volue_cubic_ang 565.99

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 8.13

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 2.494830261593341

OPENEYE_Name 1-[(4-aminophenyl)methyl]-6-isopropyl-3-[[(3-methoxyphenyl)methylammonio]methyl]indole-2-carboxylate

SMILES c1cc(cc(c1)OC)C[NH2+]Cc2c3ccc(cc3n(c2C(=O)[O-])Cc4ccc(cc4)N)C(C)C

Canonical_SMILES COc1cccc(c1)C[NH2+]Cc1c2ccc(cc2n(c1C(=O)O)Cc1ccc(cc1)N)C(C)C

InChI 1/C28H31N3O3/c1-18(2)21-9-12-24-25(16-30-15-20-5-4-6-23(13-20)34-3)27(28(32)33)31(26(24)14-21)17-19-7-10-22(29)11-8-19/h4-14,18,30H,15-17,29H2,1-3H3,(H,32,33)/f/h30H

InChI_3D 1S/C28H31N3O3/c1-18(2)21-9-12-24-25(16-30-15-20-5-4-6-23(13-20)34-3)27(28(32)33)31(26(24)14-21)17-19-7-10-22(29)11-8-19/h4-14,18,30H,15-17,29H2,1-3H3,(H,32,33)/p+1

AuxInfo 1/1/N:22,23,24,1,3,9,5,6,4,7,8,2,11,10,26,27,25,28,13,15,14,18,19,12,16,17,20,21,30,31,29,32,33,34/E:(1,2)(7,8)(10,11)(32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;;s2;s5d6;s4d10;s3d11;s12;s10d12;s7d8;d9s11;d16;s20;;;;s13;s15;s16;s14s22s23;s17s20s25;s18;s26s27;d21;s21;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s31;s31;/rC:5.2207,-5.2759,0;.868,-.4978,0;4.9075,-4.3262,0;;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;4.5491,-6.0239,0;.868,1.5138,0;3.2581,-4.8647,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;3.5644,-5.8221,0;3.2858,.5023,0;4.2858,.5024,0;-1.3649,.6357,0;-.3701,2.3707,0;3.2067,-7.5168,0;3.0028,2.268,0;3.6207,-3.1657,0;3.0028,-1.2636,0;-.8675,1.5032,0;2.6938,1.3169,0;4.242,6.0821,0;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;2.8963,-6.5662,0;5.71,-5.3785,0;.8677,-.9978,0;5.2416,-3.9541,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;4.7057,-6.4987,0;.868,2.0138,0;2.7692,-4.76,0;-.9312,.387,0;-1.7987,.8845,0;-1.6137,.202,0;-.8038,2.6195,0;.0637,2.122,0;-.1213,2.8045,0;3.682,-7.3616,0;2.7314,-7.672,0;3.3619,-7.9921,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3012,1.752,0;3.9075,6.4537,0;4.7311,6.1861,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL5198866_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198866_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198866_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198866_p7.sdf

Formula	C₂₈H₃₁N₃O₃
MW	457.57
InChIKey	CUBVYVCMJWLKDD-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.9468
PSA	94.09
MR	138.442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.20212
PM7_Total_Energy_ev	-5300.90279
PM7_Electronic_Energy_ev	-49732.3066
PM7_Dipole_Debye	6.0334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.13
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	475.5
PM7_COSMO_Volue_cubic_ang	565.99
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	8.13
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	2.494830261593341
OPENEYE_Name	1-[(4-aminophenyl)methyl]-6-isopropyl-3-[[(3-methoxyphenyl)methylammonio]methyl]indole-2-carboxylate
SMILES	c1cc(cc(c1)OC)C[NH2+]Cc2c3ccc(cc3n(c2C(=O)[O-])Cc4ccc(cc4)N)C(C)C
Canonical_SMILES	COc1cccc(c1)C[NH2+]Cc1c2ccc(cc2n(c1C(=O)O)Cc1ccc(cc1)N)C(C)C
InChI	1/C28H31N3O3/c1-18(2)21-9-12-24-25(16-30-15-20-5-4-6-23(13-20)34-3)27(28(32)33)31(26(24)14-21)17-19-7-10-22(29)11-8-19/h4-14,18,30H,15-17,29H2,1-3H3,(H,32,33)/f/h30H
InChI_3D	1S/C28H31N3O3/c1-18(2)21-9-12-24-25(16-30-15-20-5-4-6-23(13-20)34-3)27(28(32)33)31(26(24)14-21)17-19-7-10-22(29)11-8-19/h4-14,18,30H,15-17,29H2,1-3H3,(H,32,33)/p+1
AuxInfo	1/1/N:22,23,24,1,3,9,5,6,4,7,8,2,11,10,26,27,25,28,13,15,14,18,19,12,16,17,20,21,30,31,29,32,33,34/E:(1,2)(7,8)(10,11)(32,33)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;;s2;s5d6;s4d10;s3d11;s12;s10d12;s7d8;d9s11;d16;s20;;;;s13;s15;s16;s14s22s23;s17s20s25;s18;s26s27;d21;s21;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s31;s31;/rC:5.2207,-5.2759,0;.868,-.4978,0;4.9075,-4.3262,0;;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;4.5491,-6.0239,0;.868,1.5138,0;3.2581,-4.8647,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;3.5644,-5.8221,0;3.2858,.5023,0;4.2858,.5024,0;-1.3649,.6357,0;-.3701,2.3707,0;3.2067,-7.5168,0;3.0028,2.268,0;3.6207,-3.1657,0;3.0028,-1.2636,0;-.8675,1.5032,0;2.6938,1.3169,0;4.242,6.0821,0;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;2.8963,-6.5662,0;5.71,-5.3785,0;.8677,-.9978,0;5.2416,-3.9541,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;4.7057,-6.4987,0;.868,2.0138,0;2.7692,-4.76,0;-.9312,.387,0;-1.7987,.8845,0;-1.6137,.202,0;-.8038,2.6195,0;.0637,2.122,0;-.1213,2.8045,0;3.682,-7.3616,0;2.7314,-7.672,0;3.3619,-7.9921,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3012,1.752,0;3.9075,6.4537,0;4.7311,6.1861,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL5198866_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198866_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198866_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198866_p7.sdf