CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197067 (2539915)

Formula C₂₇H₃₀N₄O₃

MW 458.56

InChIKey RTAIGWNOFSUBOB-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 5.3195

PSA 87.47

MR 136.638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.19389

PM7_Total_Energy_ev -5351.82728

PM7_Electronic_Energy_ev -52418.46097

PM7_Dipole_Debye 6.47812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.172

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 426.24

PM7_COSMO_Volue_cubic_ang 572.81

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.172

PM7_Energy_Gap_ev 7.105

PM7_Global_Hardness_ev 3.5525

PM7_Global_Softness_ev 0.28149190710767064

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -0.888125

PM7_Electrophilicity_ev 3.0034877199155523

OPENEYE_Name 1-[2-[7-(diethylamino)-4-methyl-2-oxo-chromen-3-yl]ethyl]-3-(4-isoquinolylmethyl)urea

SMILES c1ccc2c(c1)cncc2CNC(=O)NCCc3c(c4ccc(cc4oc3=O)N(CC)CC)C

Canonical_SMILES CCN(c1ccc2c(c1)oc(=O)c(c2C)CCNC(=O)NCc1cncc2c1cccc2)CC

InChI 1/C27H30N4O3/c1-4-31(5-2)21-10-11-22-18(3)23(26(32)34-25(22)14-21)12-13-29-27(33)30-17-20-16-28-15-19-8-6-7-9-24(19)20/h6-11,14-16H,4-5,12-13,17H2,1-3H3,(H2,29,30,33)/f/h29-30H

InChI_3D 1S/C27H30N4O3/c1-4-31(5-2)21-10-11-22-18(3)23(26(32)34-25(22)14-21)12-13-29-27(33)30-17-20-16-28-15-19-8-6-7-9-24(19)20/h6-11,14-16H,4-5,12-13,17H2,1-3H3,(H2,29,30,33)

AuxInfo 1/1/N:21,22,20,25,26,1,2,3,4,6,5,24,27,7,8,9,23,16,10,13,14,12,17,11,15,18,19,28,30,29,31,32,33,34/E:(1,2)(4,5)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s8;d4s10;s5;d9s11;s6d7;s7d12;s12;d16;s17;;s16;;;s13;s17;s21;s22;s24;d8s9;s19s23;s19s27;s14s25s26;d18;d19;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;-4.3496,-3.4654,0;-5.2217,-3.956,0;-4.3662,-5.4769,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;-3.4857,-3.9691,0;2.6039,-.5053,0;-5.23,-4.9617,0;-3.4926,-4.976,0;-2.615,-3.4743,0;-1.7457,-3.9811,0;-1.7527,-4.9881,0;1.7239,-3.0004,0;-2.6095,-2.4743,0;-7.8223,-4.4325,0;-6.1241,-7.4518,0;2.5983,-1.5053,0;-.8769,-3.4859,0;-6.9619,-4.9422,0;-6.1128,-6.4519,0;-.0081,-2.9908,0;3.4848,1.0014,0;2.5927,-2.5053,0;.8607,-2.4956,0;-6.1016,-5.4519,0;-.8896,-5.4932,0;1.7184,-4.0004,0;-2.629,-5.4884,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;-4.3457,-2.9654,0;-5.6523,-3.7018,0;-4.3705,-5.9769,0;2.614,2.0125,0;3.9121,-.2597,0;-2.1095,-2.4771,0;-3.1095,-2.4716,0;-2.6068,-1.9743,0;-7.5674,-4.0023,0;-8.0771,-4.8627,0;-8.2524,-4.1776,0;-6.624,-7.4462,0;-5.6241,-7.4574,0;-6.1297,-7.9518,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-.6293,-3.9203,0;-1.1245,-3.0515,0;-7.2168,-5.3724,0;-6.7071,-4.512,0;-5.6129,-6.4575,0;-6.6128,-6.4462,0;.2395,-3.4252,0;-.2557,-2.5564,0;3.0244,-2.7577,0;.8635,-1.9956,0;

Duplicates CHEMBL5197067

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197067.sdf

Formula	C₂₇H₃₀N₄O₃
MW	458.56
InChIKey	RTAIGWNOFSUBOB-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	5.3195
PSA	87.47
MR	136.638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.19389
PM7_Total_Energy_ev	-5351.82728
PM7_Electronic_Energy_ev	-52418.46097
PM7_Dipole_Debye	6.47812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.172
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	426.24
PM7_COSMO_Volue_cubic_ang	572.81
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.172
PM7_Energy_Gap_ev	7.105
PM7_Global_Hardness_ev	3.5525
PM7_Global_Softness_ev	0.28149190710767064
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-0.888125
PM7_Electrophilicity_ev	3.0034877199155523
OPENEYE_Name	1-[2-[7-(diethylamino)-4-methyl-2-oxo-chromen-3-yl]ethyl]-3-(4-isoquinolylmethyl)urea
SMILES	c1ccc2c(c1)cncc2CNC(=O)NCCc3c(c4ccc(cc4oc3=O)N(CC)CC)C
Canonical_SMILES	CCN(c1ccc2c(c1)oc(=O)c(c2C)CCNC(=O)NCc1cncc2c1cccc2)CC
InChI	1/C27H30N4O3/c1-4-31(5-2)21-10-11-22-18(3)23(26(32)34-25(22)14-21)12-13-29-27(33)30-17-20-16-28-15-19-8-6-7-9-24(19)20/h6-11,14-16H,4-5,12-13,17H2,1-3H3,(H2,29,30,33)/f/h29-30H
InChI_3D	1S/C27H30N4O3/c1-4-31(5-2)21-10-11-22-18(3)23(26(32)34-25(22)14-21)12-13-29-27(33)30-17-20-16-28-15-19-8-6-7-9-24(19)20/h6-11,14-16H,4-5,12-13,17H2,1-3H3,(H2,29,30,33)
AuxInfo	1/1/N:21,22,20,25,26,1,2,3,4,6,5,24,27,7,8,9,23,16,10,13,14,12,17,11,15,18,19,28,30,29,31,32,33,34/E:(1,2)(4,5)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s8;d4s10;s5;d9s11;s6d7;s7d12;s12;d16;s17;;s16;;;s13;s17;s21;s22;s24;d8s9;s19s23;s19s27;s14s25s26;d18;d19;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;-4.3496,-3.4654,0;-5.2217,-3.956,0;-4.3662,-5.4769,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;-3.4857,-3.9691,0;2.6039,-.5053,0;-5.23,-4.9617,0;-3.4926,-4.976,0;-2.615,-3.4743,0;-1.7457,-3.9811,0;-1.7527,-4.9881,0;1.7239,-3.0004,0;-2.6095,-2.4743,0;-7.8223,-4.4325,0;-6.1241,-7.4518,0;2.5983,-1.5053,0;-.8769,-3.4859,0;-6.9619,-4.9422,0;-6.1128,-6.4519,0;-.0081,-2.9908,0;3.4848,1.0014,0;2.5927,-2.5053,0;.8607,-2.4956,0;-6.1016,-5.4519,0;-.8896,-5.4932,0;1.7184,-4.0004,0;-2.629,-5.4884,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;-4.3457,-2.9654,0;-5.6523,-3.7018,0;-4.3705,-5.9769,0;2.614,2.0125,0;3.9121,-.2597,0;-2.1095,-2.4771,0;-3.1095,-2.4716,0;-2.6068,-1.9743,0;-7.5674,-4.0023,0;-8.0771,-4.8627,0;-8.2524,-4.1776,0;-6.624,-7.4462,0;-5.6241,-7.4574,0;-6.1297,-7.9518,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-.6293,-3.9203,0;-1.1245,-3.0515,0;-7.2168,-5.3724,0;-6.7071,-4.512,0;-5.6129,-6.4575,0;-6.6128,-6.4462,0;.2395,-3.4252,0;-.2557,-2.5564,0;3.0244,-2.7577,0;.8635,-1.9956,0;
Duplicates	CHEMBL5197067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197067.sdf