CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186936_p7 (2528819)

Formula C₂₈H₃₂N₃O₃

MW 458.58

InChIKey ZBYWPUZAYGTTSE-PAEQKZBTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.111

PSA 69.1

MR 136.794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.99413

PM7_Total_Energy_ev -5308.60644

PM7_Electronic_Energy_ev -50788.59928

PM7_Dipole_Debye 4.00198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.347

PM7_LUMO_Energy_ev -3.643

PM7_COSMO_Area_square_ang 469.69

PM7_COSMO_Volue_cubic_ang 588.57

PM7_Electron_Affinity_ev 3.643

PM7_Ionization_Energy_ev 11.347

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -7.495

PM7_Electronigativity_ev 7.495

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 7.291669911734164

OPENEYE_Name [2-(ethylcarbamoyl)-1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl-[(4-methoxyphenyl)methyl]ammonium

SMILES c1ccc2c(c1)c(c(n2Cc3ccc(cc3)OC)C(=O)NCC)C[NH2+]Cc4ccc(cc4)OC

Canonical_SMILES CCNC(=O)c1c(C[NH2+]Cc2ccc(cc2)OC)c2c(n1Cc1ccc(cc1)OC)cccc2

InChI 1/C28H31N3O3/c1-4-30-28(32)27-25(18-29-17-20-9-13-22(33-2)14-10-20)24-7-5-6-8-26(24)31(27)19-21-11-15-23(34-3)16-12-21/h5-16,29H,4,17-19H2,1-3H3,(H,30,32)/p+1/fC28H32N3O3/h29-30H/q+1

InChI_3D 1S/C28H31N3O3/c1-4-30-28(32)27-25(18-29-17-20-9-13-22(33-2)14-10-20)24-7-5-6-8-26(24)31(27)19-21-11-15-23(34-3)16-12-21/h5-16,29H,4,17-19H2,1-3H3,(H,30,32)/p+1

AuxInfo 1/1/N:22,24,23,28,1,2,3,8,6,7,4,5,11,12,9,10,26,27,25,15,14,19,18,13,16,17,20,21,31,30,29,32,34,33/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s4d5;s6d7;s13;d8s13;s9d10;s11d12;d16;s20;;;;s14;s15;s16;s22;s17s20s25;s21s28;s26s27;d21;s18s23;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;s28;s30;s31;s31;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;3.2583,-4.858,0;4.9084,-4.3219,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;3.5689,-5.814,0;5.219,-5.2779,0;1.736,-.0012,0;3.3118,3.219,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;4.5508,-6.0288,0;3.2858,.5023,0;4.2858,.5024,0;6.7857,1.3685,0;3.5729,6.8252,0;4.1906,-7.723,0;3.0028,2.268,0;3.6207,-3.1657,0;3.0028,-1.2636,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;3.3117,-2.2146,0;4.7858,-.3636,0;4.242,6.0821,0;4.8598,-6.9799,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;2.7694,-4.7533,0;5.2425,-3.9499,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;3.2332,-6.1846,0;5.7084,-5.3805,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;3.9445,7.1598,0;3.2013,6.4907,0;3.2383,7.1968,0;3.8191,-7.3884,0;4.5622,-8.0576,0;3.8561,-8.0946,0;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;5.7858,.8685,0;5.7857,1.8685,0;4.5357,1.8014,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates CHEMBL5186936_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p7.sdf

Formula	C₂₈H₃₂N₃O₃
MW	458.58
InChIKey	ZBYWPUZAYGTTSE-PAEQKZBTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.111
PSA	69.1
MR	136.794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.99413
PM7_Total_Energy_ev	-5308.60644
PM7_Electronic_Energy_ev	-50788.59928
PM7_Dipole_Debye	4.00198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.347
PM7_LUMO_Energy_ev	-3.643
PM7_COSMO_Area_square_ang	469.69
PM7_COSMO_Volue_cubic_ang	588.57
PM7_Electron_Affinity_ev	3.643
PM7_Ionization_Energy_ev	11.347
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-7.495
PM7_Electronigativity_ev	7.495
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	7.291669911734164
OPENEYE_Name	[2-(ethylcarbamoyl)-1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl-[(4-methoxyphenyl)methyl]ammonium
SMILES	c1ccc2c(c1)c(c(n2Cc3ccc(cc3)OC)C(=O)NCC)C[NH2+]Cc4ccc(cc4)OC
Canonical_SMILES	CCNC(=O)c1c(C[NH2+]Cc2ccc(cc2)OC)c2c(n1Cc1ccc(cc1)OC)cccc2
InChI	1/C28H31N3O3/c1-4-30-28(32)27-25(18-29-17-20-9-13-22(33-2)14-10-20)24-7-5-6-8-26(24)31(27)19-21-11-15-23(34-3)16-12-21/h5-16,29H,4,17-19H2,1-3H3,(H,30,32)/p+1/fC28H32N3O3/h29-30H/q+1
InChI_3D	1S/C28H31N3O3/c1-4-30-28(32)27-25(18-29-17-20-9-13-22(33-2)14-10-20)24-7-5-6-8-26(24)31(27)19-21-11-15-23(34-3)16-12-21/h5-16,29H,4,17-19H2,1-3H3,(H,30,32)/p+1
AuxInfo	1/1/N:22,24,23,28,1,2,3,8,6,7,4,5,11,12,9,10,26,27,25,15,14,19,18,13,16,17,20,21,31,30,29,32,34,33/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;d3;s4d5;s6d7;s13;d8s13;s9d10;s11d12;d16;s20;;;;s14;s15;s16;s22;s17s20s25;s21s28;s26s27;d21;s18s23;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;s28;s30;s31;s31;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;3.2583,-4.858,0;4.9084,-4.3219,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;3.5689,-5.814,0;5.219,-5.2779,0;1.736,-.0012,0;3.3118,3.219,0;3.9297,-4.1168,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;4.5508,-6.0288,0;3.2858,.5023,0;4.2858,.5024,0;6.7857,1.3685,0;3.5729,6.8252,0;4.1906,-7.723,0;3.0028,2.268,0;3.6207,-3.1657,0;3.0028,-1.2636,0;5.7857,1.3685,0;2.6938,1.3169,0;4.7857,1.3684,0;3.3117,-2.2146,0;4.7858,-.3636,0;4.242,6.0821,0;4.8598,-6.9799,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;2.7694,-4.7533,0;5.2425,-3.9499,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;3.2332,-6.1846,0;5.7084,-5.3805,0;6.7857,1.8685,0;6.7858,.8685,0;7.2857,1.3686,0;3.9445,7.1598,0;3.2013,6.4907,0;3.2383,7.1968,0;3.8191,-7.3884,0;4.5622,-8.0576,0;3.8561,-8.0946,0;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;5.7858,.8685,0;5.7857,1.8685,0;4.5357,1.8014,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	CHEMBL5186936_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p7.sdf