CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186936_p0 (2528818)

Formula C₂₈H₃₁N₃O₃

MW 457.57

InChIKey ZBYWPUZAYGTTSE-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.5281

PSA 64.52

MR 135.536

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.92926

PM7_Total_Energy_ev -5300.89422

PM7_Electronic_Energy_ev -50502.27273

PM7_Dipole_Debye 3.93721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 475.7

PM7_COSMO_Volue_cubic_ang 585.72

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.371648851148851

OPENEYE_Name ~{N}-ethyl-1-[(4-methoxyphenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxamide

SMILES c1ccc2c(c1)c(c(n2Cc3ccc(cc3)OC)C(=O)NCC)CNCc4ccc(cc4)OC

Canonical_SMILES CCNC(=O)c1c(CNCc2ccc(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)/f/h30H

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;4.8932,-3.8171,0;3.7322,-5.1064,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;5.6402,-4.4897,0;4.4792,-5.779,0;1.736,-.0012,0;3.3118,3.219,0;3.943,-4.1288,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;5.437,-5.4741,0;3.2858,.5023,0;4.2858,.5024,0;6.7857,1.3685,0;3.5729,6.8252,0;7.1312,-5.8343,0;3.0028,2.268,0;2.6426,-2.9578,0;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;6.1801,-6.1433,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;4.9965,-3.3278,0;3.2565,-5.2602,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;6.1153,-4.3338,0;4.3738,-6.2678,0;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;6.9767,-5.3588,0;7.2856,-6.3098,0;7.6067,-5.6798,0;3.4783,2.1135,0;2.5273,2.4225,0;2.271,-2.6232,0;2.308,-3.3293,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.7858,.8685,0;5.7857,1.8685,0;4.5357,1.8014,0;3.8008,-2.3186,0;

Duplicates CHEMBL5186936_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p0.sdf

Formula	C₂₈H₃₁N₃O₃
MW	457.57
InChIKey	ZBYWPUZAYGTTSE-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.5281
PSA	64.52
MR	135.536
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.92926
PM7_Total_Energy_ev	-5300.89422
PM7_Electronic_Energy_ev	-50502.27273
PM7_Dipole_Debye	3.93721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	475.7
PM7_COSMO_Volue_cubic_ang	585.72
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.371648851148851
OPENEYE_Name	~{N}-ethyl-1-[(4-methoxyphenyl)methyl]-3-[[(4-methoxyphenyl)methylamino]methyl]indole-2-carboxamide
SMILES	c1ccc2c(c1)c(c(n2Cc3ccc(cc3)OC)C(=O)NCC)CNCc4ccc(cc4)OC
Canonical_SMILES	CCNC(=O)c1c(CNCc2ccc(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)/f/h30H
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;2.6405,3.9602,0;4.2906,3.4241,0;4.8932,-3.8171,0;3.7322,-5.1064,0;.868,1.5138,0;2.9511,4.9162,0;4.6012,4.3801,0;5.6402,-4.4897,0;4.4792,-5.779,0;1.736,-.0012,0;3.3118,3.219,0;3.943,-4.1288,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;5.437,-5.4741,0;3.2858,.5023,0;4.2858,.5024,0;6.7857,1.3685,0;3.5729,6.8252,0;7.1312,-5.8343,0;3.0028,2.268,0;2.6426,-2.9578,0;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;6.1801,-6.1433,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;2.1516,3.8556,0;4.6246,3.0521,0;4.9965,-3.3278,0;3.2565,-5.2602,0;.868,2.0138,0;2.6154,5.2868,0;5.0906,4.4826,0;6.1153,-4.3338,0;4.3738,-6.2678,0;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;6.9767,-5.3588,0;7.2856,-6.3098,0;7.6067,-5.6798,0;3.4783,2.1135,0;2.5273,2.4225,0;2.271,-2.6232,0;2.308,-3.3293,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.7858,.8685,0;5.7857,1.8685,0;4.5357,1.8014,0;3.8008,-2.3186,0;
Duplicates	CHEMBL5186936_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186936_p0.sdf