CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192836_p7 (2535280)

Formula C₂₈H₃₀N₂O₃

MW 442.56

InChIKey OXXQPGWECWUPTQ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.7834

PSA 68.07

MR 134.038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.9526

PM7_Total_Energy_ev -5100.96337

PM7_Electronic_Energy_ev -47332.96258

PM7_Dipole_Debye 6.63433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 461.66

PM7_COSMO_Volue_cubic_ang 550.5

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.57813961875322

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

SMILES c1ccc(cc1)Cn2c3cc(ccc3c(c2C(=O)[O-])C[NH2+]Cc4cccc(c4)OC)C(C)C

Canonical_SMILES COc1cccc(c1)C[NH2+]Cc1c(C(=O)O)n(c2c1ccc(c2)C(C)C)Cc1ccccc1

InChI 1/C28H30N2O3/c1-19(2)22-12-13-24-25(17-29-16-21-10-7-11-23(14-21)33-3)27(28(31)32)30(26(24)15-22)18-20-8-5-4-6-9-20/h4-15,19,29H,16-18H2,1-3H3,(H,31,32)/f/h29H

InChI_3D 1S/C28H30N2O3/c1-19(2)22-12-13-24-25(17-29-16-21-10-7-11-23(14-21)33-3)27(28(31)32)30(26(24)15-22)18-20-8-5-4-6-9-20/h4-15,19,29H,16-18H2,1-3H3,(H,31,32)/p+1

AuxInfo 1/1/N:22,23,24,1,2,3,4,6,7,8,10,9,5,12,11,26,27,25,28,14,16,15,19,13,17,18,20,21,30,29,31,32,33/E:(1,2)(5,6)(8,9)(31,32)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;;s5;d6s7;s9d11;s8d12;s13;s11d13;d10s12;d17;s20;;;;s14;s16;s17;s15s22s23;s18s20s25;s26s27;d21;s21;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;5.2207,-5.2759,0;.868,-.4978,0;4.2937,3.4338,0;2.6436,3.9699,0;4.9075,-4.3262,0;;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;3.5644,-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;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;2.8963,-6.5662,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;5.71,-5.3785,0;.8677,-.9978,0;4.6294,3.0632,0;2.1543,3.8674,0;5.2416,-3.9541,0;-.4327,-.2506,0;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;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL5192836_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p7.sdf

Formula	C₂₈H₃₀N₂O₃
MW	442.56
InChIKey	OXXQPGWECWUPTQ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.7834
PSA	68.07
MR	134.038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.9526
PM7_Total_Energy_ev	-5100.96337
PM7_Electronic_Energy_ev	-47332.96258
PM7_Dipole_Debye	6.63433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	461.66
PM7_COSMO_Volue_cubic_ang	550.5
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.57813961875322
OPENEYE_Name	1-benzyl-6-isopropyl-3-[[(3-methoxyphenyl)methylammonio]methyl]indole-2-carboxylate
SMILES	c1ccc(cc1)Cn2c3cc(ccc3c(c2C(=O)[O-])C[NH2+]Cc4cccc(c4)OC)C(C)C
Canonical_SMILES	COc1cccc(c1)C[NH2+]Cc1c(C(=O)O)n(c2c1ccc(c2)C(C)C)Cc1ccccc1
InChI	1/C28H30N2O3/c1-19(2)22-12-13-24-25(17-29-16-21-10-7-11-23(14-21)33-3)27(28(31)32)30(26(24)15-22)18-20-8-5-4-6-9-20/h4-15,19,29H,16-18H2,1-3H3,(H,31,32)/f/h29H
InChI_3D	1S/C28H30N2O3/c1-19(2)22-12-13-24-25(17-29-16-21-10-7-11-23(14-21)33-3)27(28(31)32)30(26(24)15-22)18-20-8-5-4-6-9-20/h4-15,19,29H,16-18H2,1-3H3,(H,31,32)/p+1
AuxInfo	1/1/N:22,23,24,1,2,3,4,6,7,8,10,9,5,12,11,26,27,25,28,14,16,15,19,13,17,18,20,21,30,29,31,32,33/E:(1,2)(5,6)(8,9)(31,32)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5;s4;;;s5;d6s7;s9d11;s8d12;s13;s11d13;d10s12;d17;s20;;;;s14;s16;s17;s15s22s23;s18s20s25;s26s27;d21;s21;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;5.2207,-5.2759,0;.868,-.4978,0;4.2937,3.4338,0;2.6436,3.9699,0;4.9075,-4.3262,0;;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;3.5644,-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;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;2.8963,-6.5662,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;5.71,-5.3785,0;.8677,-.9978,0;4.6294,3.0632,0;2.1543,3.8674,0;5.2416,-3.9541,0;-.4327,-.2506,0;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;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL5192836_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192836_p7.sdf