CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193203_p0 (2535679)

Formula C₂₈H₃₀N₂O₄

MW 458.56

InChIKey CWHGWUKAYKMNAR-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 5.9061

PSA 83.72

MR 134.803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.61986

PM7_Total_Energy_ev -5396.97197

PM7_Electronic_Energy_ev -49425.77924

PM7_Dipole_Debye 5.43252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 482.61

PM7_COSMO_Volue_cubic_ang 565.92

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 2.6073156803979085

OPENEYE_Name 3-[[(3-hydroxyphenyl)methylamino]methyl]-6-isopropyl-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid

SMILES c1cc(cc(c1)O)CNCc2c3ccc(cc3n(c2C(=O)O)Cc4ccc(cc4)OC)C(C)C

Canonical_SMILES COc1ccc(cc1)Cn1c(C(=O)O)c(c2c1cc(cc2)C(C)C)CNCc1cccc(c1)O

InChI 1/C28H30N2O4/c1-18(2)21-9-12-24-25(16-29-15-20-5-4-6-22(31)13-20)27(28(32)33)30(26(24)14-21)17-19-7-10-23(34-3)11-8-19/h4-14,18,29,31H,15-17H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H30N2O4/c1-18(2)21-9-12-24-25(16-29-15-20-5-4-6-22(31)13-20)27(28(32)33)30(26(24)14-21)17-19-7-10-23(34-3)11-8-19/h4-14,18,29,31H,15-17H2,1-3H3,(H,32,33)

AuxInfo 1/1/N:22,23,24,1,3,7,5,6,4,8,9,2,11,10,26,27,25,28,13,15,14,19,18,12,16,17,20,21,30,29,32,31,33,34/E:(1,2)(7,8)(10,11)(32,33)/F:22,23,24,1,3,7,5,6,4,8,9,2,11,10,26,27,25,28,13,15,14,19,18,12,16,17,20,21,30,29,32,33,31,34/E:(1,2)(7,8)(10,11)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;;;s2;s5d6;s4d10;s3d11;s12;s10d12;s8d9;d7s11;d16;s20;;;;s13;s15;s16;s14s22s23;s17s20s25;s26s27;d21;s19;s21;s18s24;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;s32;s33;/rC:1.6151,-5.3985,0;.868,-.4978,0;2.281,-4.6524,0;;2.6405,3.9602,0;4.2906,3.4241,0;.6315,-5.1908,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,1.5138,0;.9899,-3.4933,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;.314,-4.2372,0;3.2858,.5023,0;4.2858,.5024,0;-1.3649,.6357,0;-.3701,2.3707,0;3.5729,6.8252,0;3.0028,2.268,0;2.6426,-2.9578,0;3.0028,-1.2636,0;-.8675,1.5032,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7859,-.3636,0;-.6645,-4.0307,0;4.7857,1.3684,0;4.242,6.0821,0;1.7709,-5.8735,0;.8677,-.9978,0;2.7702,-4.7557,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;.2986,-5.5639,0;2.6154,5.2868,0;5.0906,4.4826,0;.868,2.0138,0;.8361,-3.0175,0;-.9312,.387,0;-1.7987,.8845,0;-1.6137,.202,0;-.8038,2.6195,0;.0637,2.122,0;-.1213,2.8045,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;3.4783,2.1135,0;2.5273,2.4225,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3012,1.752,0;3.8008,-2.3186,0;-.9985,-4.4027,0;5.2857,1.3684,0;

Duplicates CHEMBL5193203_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193203_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193203_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193203_p0.sdf

Formula	C₂₈H₃₀N₂O₄
MW	458.56
InChIKey	CWHGWUKAYKMNAR-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	5.9061
PSA	83.72
MR	134.803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.61986
PM7_Total_Energy_ev	-5396.97197
PM7_Electronic_Energy_ev	-49425.77924
PM7_Dipole_Debye	5.43252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	482.61
PM7_COSMO_Volue_cubic_ang	565.92
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	2.6073156803979085
OPENEYE_Name	3-[[(3-hydroxyphenyl)methylamino]methyl]-6-isopropyl-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILES	c1cc(cc(c1)O)CNCc2c3ccc(cc3n(c2C(=O)O)Cc4ccc(cc4)OC)C(C)C
Canonical_SMILES	COc1ccc(cc1)Cn1c(C(=O)O)c(c2c1cc(cc2)C(C)C)CNCc1cccc(c1)O
InChI	1/C28H30N2O4/c1-18(2)21-9-12-24-25(16-29-15-20-5-4-6-22(31)13-20)27(28(32)33)30(26(24)14-21)17-19-7-10-23(34-3)11-8-19/h4-14,18,29,31H,15-17H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H30N2O4/c1-18(2)21-9-12-24-25(16-29-15-20-5-4-6-22(31)13-20)27(28(32)33)30(26(24)14-21)17-19-7-10-23(34-3)11-8-19/h4-14,18,29,31H,15-17H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:22,23,24,1,3,7,5,6,4,8,9,2,11,10,26,27,25,28,13,15,14,19,18,12,16,17,20,21,30,29,32,31,33,34/E:(1,2)(7,8)(10,11)(32,33)/F:22,23,24,1,3,7,5,6,4,8,9,2,11,10,26,27,25,28,13,15,14,19,18,12,16,17,20,21,30,29,32,33,31,34/E:(1,2)(7,8)(10,11)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;d5;s6;;;s2;s5d6;s4d10;s3d11;s12;s10d12;s8d9;d7s11;d16;s20;;;;s13;s15;s16;s14s22s23;s17s20s25;s26s27;d21;s19;s21;s18s24;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;s32;s33;/rC:1.6151,-5.3985,0;.868,-.4978,0;2.281,-4.6524,0;;2.6405,3.9602,0;4.2906,3.4241,0;.6315,-5.1908,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,1.5138,0;.9899,-3.4933,0;1.736,-.0012,0;3.3118,3.219,0;0,1.0058,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;.314,-4.2372,0;3.2858,.5023,0;4.2858,.5024,0;-1.3649,.6357,0;-.3701,2.3707,0;3.5729,6.8252,0;3.0028,2.268,0;2.6426,-2.9578,0;3.0028,-1.2636,0;-.8675,1.5032,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7859,-.3636,0;-.6645,-4.0307,0;4.7857,1.3684,0;4.242,6.0821,0;1.7709,-5.8735,0;.8677,-.9978,0;2.7702,-4.7557,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;.2986,-5.5639,0;2.6154,5.2868,0;5.0906,4.4826,0;.868,2.0138,0;.8361,-3.0175,0;-.9312,.387,0;-1.7987,.8845,0;-1.6137,.202,0;-.8038,2.6195,0;.0637,2.122,0;-.1213,2.8045,0;3.2013,6.4907,0;3.9445,7.1598,0;3.2383,7.1968,0;3.4783,2.1135,0;2.5273,2.4225,0;2.271,-2.6232,0;3.0141,-3.2923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.3012,1.752,0;3.8008,-2.3186,0;-.9985,-4.4027,0;5.2857,1.3684,0;
Duplicates	CHEMBL5193203_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193203_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193203_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193203_p0.sdf