CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187803_p0 (2529738)

Formula C₂₇H₂₈N₂O₃

MW 428.53

InChIKey YSPDLWYKTCAXSB-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 5.6939

PSA 63.49

MR 128.132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.10843

PM7_Total_Energy_ev -4951.82551

PM7_Electronic_Energy_ev -44549.74415

PM7_Dipole_Debye 3.84542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 454.42

PM7_COSMO_Volue_cubic_ang 532.46

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.599704753722795

OPENEYE_Name 3-[[(3-methoxyphenyl)methylamino]methyl]-6-methyl-1-(p-tolylmethyl)indole-2-carboxylic acid

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

Canonical_SMILES COc1cccc(c1)CNCc1c2ccc(cc2n(c1C(=O)O)Cc1ccc(cc1)C)C

InChI 1/C27H28N2O3/c1-18-7-10-20(11-8-18)17-29-25-13-19(2)9-12-23(25)24(26(29)27(30)31)16-28-15-21-5-4-6-22(14-21)32-3/h4-14,28H,15-17H2,1-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H28N2O3/c1-18-7-10-20(11-8-18)17-29-25-13-19(2)9-12-23(25)24(26(29)27(30)31)16-28-15-21-5-4-6-22(14-21)32-3/h4-14,28H,15-17H2,1-3H3,(H,30,31)

AuxInfo 1/1/N:22,23,24,1,3,9,5,6,4,7,8,2,10,11,26,27,25,13,15,14,16,19,12,17,18,20,21,29,28,30,31,32/E:(7,8)(10,11)(30,31)/F:22,23,24,1,3,9,5,6,4,7,8,2,10,11,26,27,25,13,15,14,16,19,12,17,18,20,21,29,28,31,30,32/E:(7,8)(10,11)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;;s2;s5d6;s7d8;s4d10;s3d11;s12;s10d12;d9s11;d17;s20;s13;s15;;s14;s16;s17;s18s20s25;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;s29;s31;/rC:.3225,-4.2345,0;.868,-.4978,0;.9949,-3.4943,0;;4.6043,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.6317,-5.191,0;.868,1.5138,0;2.2826,-4.6573,0;1.736,-.0012,0;3.933,5.131,0;3.3118,3.219,0;0,1.0058,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;1.6133,-5.4073,0;3.2858,.5023,0;4.2858,.5024,0;4.242,6.0821,0;-.8675,1.5032,0;1.2507,-7.1009,0;3.0028,2.268,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;1.9209,-6.3588,0;-.1662,-4.1291,0;.8677,-.9978,0;.8411,-3.0186,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.2955,-5.5611,0;.868,2.0138,0;2.7718,-4.7606,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;.8796,-6.7658,0;1.6217,-7.436,0;.9155,-7.472,0;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;3.8008,-2.3186,0;5.2857,1.3684,0;

Duplicates CHEMBL5187803_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p0.sdf

Formula	C₂₇H₂₈N₂O₃
MW	428.53
InChIKey	YSPDLWYKTCAXSB-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	5.6939
PSA	63.49
MR	128.132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.10843
PM7_Total_Energy_ev	-4951.82551
PM7_Electronic_Energy_ev	-44549.74415
PM7_Dipole_Debye	3.84542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	454.42
PM7_COSMO_Volue_cubic_ang	532.46
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.599704753722795
OPENEYE_Name	3-[[(3-methoxyphenyl)methylamino]methyl]-6-methyl-1-(p-tolylmethyl)indole-2-carboxylic acid
SMILES	c1cc(cc(c1)OC)CNCc2c3ccc(cc3n(c2C(=O)O)Cc4ccc(cc4)C)C
Canonical_SMILES	COc1cccc(c1)CNCc1c2ccc(cc2n(c1C(=O)O)Cc1ccc(cc1)C)C
InChI	1/C27H28N2O3/c1-18-7-10-20(11-8-18)17-29-25-13-19(2)9-12-23(25)24(26(29)27(30)31)16-28-15-21-5-4-6-22(14-21)32-3/h4-14,28H,15-17H2,1-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H28N2O3/c1-18-7-10-20(11-8-18)17-29-25-13-19(2)9-12-23(25)24(26(29)27(30)31)16-28-15-21-5-4-6-22(14-21)32-3/h4-14,28H,15-17H2,1-3H3,(H,30,31)
AuxInfo	1/1/N:22,23,24,1,3,9,5,6,4,7,8,2,10,11,26,27,25,13,15,14,16,19,12,17,18,20,21,29,28,30,31,32/E:(7,8)(10,11)(30,31)/F:22,23,24,1,3,9,5,6,4,7,8,2,10,11,26,27,25,13,15,14,16,19,12,17,18,20,21,29,28,31,30,32/E:(7,8)(10,11)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;;s2;s5d6;s7d8;s4d10;s3d11;s12;s10d12;d9s11;d17;s20;s13;s15;;s14;s16;s17;s18s20s25;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;s29;s31;/rC:.3225,-4.2345,0;.868,-.4978,0;.9949,-3.4943,0;;4.6043,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.6317,-5.191,0;.868,1.5138,0;2.2826,-4.6573,0;1.736,-.0012,0;3.933,5.131,0;3.3118,3.219,0;0,1.0058,0;1.9734,-3.7009,0;2.6938,-.3125,0;1.736,1.0058,0;1.6133,-5.4073,0;3.2858,.5023,0;4.2858,.5024,0;4.242,6.0821,0;-.8675,1.5032,0;1.2507,-7.1009,0;3.0028,2.268,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;4.7859,-.3636,0;4.7857,1.3684,0;1.9209,-6.3588,0;-.1662,-4.1291,0;.8677,-.9978,0;.8411,-3.0186,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.2955,-5.5611,0;.868,2.0138,0;2.7718,-4.7606,0;3.7665,6.2366,0;4.7176,5.9276,0;4.3965,6.5576,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.3012,1.752,0;.8796,-6.7658,0;1.6217,-7.436,0;.9155,-7.472,0;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;3.8008,-2.3186,0;5.2857,1.3684,0;
Duplicates	CHEMBL5187803_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187803_p0.sdf