CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189055_p0 (2531086)

Formula C₃₃H₃₇N₃O₄

MW 539.67

InChIKey NRWJKLOMSRSOSO-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 6.0754

PSA 92.51

MR 156.62

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.24789

PM7_Total_Energy_ev -6291.36974

PM7_Electronic_Energy_ev -63681.49771

PM7_Dipole_Debye 6.52762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 557.79

PM7_COSMO_Volue_cubic_ang 675.64

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 3.28356568653898

OPENEYE_Name (~{E})-~{N}-[2-[propyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methyl]amino]ethyl]-3-(3-pyridyl)prop-2-enamide

SMILES c1cc(cnc1)C=CC(=O)NCCN(Cc2c(c3c(o2)-c4ccc5c(c4C(=O)C3=O)CCCC5(C)C)C)CCC

Canonical_SMILES CCCN(Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)CCNC(=O)/C=C/c1cccnc1

InChI 1/C33H37N3O4/c1-5-17-36(18-16-35-27(37)13-10-22-8-7-15-34-19-22)20-26-21(2)28-30(38)31(39)29-23-9-6-14-33(3,4)25(23)12-11-24(29)32(28)40-26/h7-8,10-13,15,19H,5-6,9,14,16-18,20H2,1-4H3,(H,35,37)/f/h35H

InChI_3D 1S/C33H37N3O4/c1-5-17-36(18-16-35-27(37)13-10-22-8-7-15-34-19-22)20-26-21(2)28-30(38)31(39)29-23-9-6-14-33(3,4)25(23)12-11-24(29)32(28)40-26/h7-8,10-13,15,19H,5-6,9,14,16-18,20H2,1-4H3,(H,35,37)/b13-10+

AuxInfo 1/1/N:28,25,26,27,30,22,1,3,21,18,2,4,19,23,5,32,31,33,6,29,13,10,12,7,11,15,20,9,8,17,16,14,24,34,35,36,39,38,37,40/E:(3,4)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d7;;s3d6;s4;s8d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;s12;s21;s22;s11s23;s13;s24;s24;;s15;s28;s30;;s32;d5s6;s20s32;s29s31s33;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;/rC:-.8675,.4975,0;4.3021,-9.5285,0;;4.2985,-10.5335,0;-.8675,1.5027,0;.8675,1.5027,0;5.1743,-9.0296,0;6.0466,-9.539,0;6.0543,-7.5223,0;.8675,.4975,0;5.1613,-11.0389,0;6.0354,-10.5417,0;6.0658,-6.5144,0;5.1777,-8.0239,0;5.1882,-6.0088,0;6.9237,-9.0437,0;6.9267,-8.0316,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;6.9066,-11.0439,0;6.8956,-12.0494,0;6.0221,-12.5477,0;5.1598,-12.0406,0;6.9345,-6.019,0;4.1756,-11.8633,0;4.5516,-13.6815,0;7.7913,-2.5125,0;5.1896,-5.0088,0;6.9246,-3.0113,0;6.0578,-3.51,0;3.4605,-3.0063,0;4.3258,-3.5075,0;0,2.0104,0;2.5952,-2.505,0;5.1911,-4.0088,0;7.7866,-9.5491,0;7.7946,-7.535,0;3.4634,-1.0063,0;4.3115,-6.5105,0;-1.3001,.2469,0;3.8701,-9.2769,0;0,-.5,0;3.8642,-10.7813,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;7.3984,-11.1342,0;7.0791,-10.5745,0;7.0633,-12.5204,0;7.3887,-11.967,0;5.6981,-12.9285,0;6.3412,-12.9327,0;7.1822,-6.4533,0;6.6867,-5.5846,0;7.3688,-5.7712,0;4.2642,-11.3712,0;4.0869,-12.3553,0;3.6835,-11.7746,0;4.0827,-13.5077,0;5.0204,-13.8552,0;4.3778,-14.1503,0;7.542,-2.0792,0;8.0407,-2.9459,0;8.2247,-2.2632,0;5.6896,-5.0095,0;4.6896,-5.008,0;6.6752,-2.5779,0;7.174,-3.4447,0;5.8085,-3.0767,0;6.3072,-3.9434,0;3.7111,-2.5736,0;3.2099,-3.4389,0;4.0752,-3.9402,0;4.5764,-3.0749,0;2.1618,-2.7544,0;

Duplicates CHEMBL5189055_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p0.sdf

Formula	C₃₃H₃₇N₃O₄
MW	539.67
InChIKey	NRWJKLOMSRSOSO-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	6.0754
PSA	92.51
MR	156.62
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.24789
PM7_Total_Energy_ev	-6291.36974
PM7_Electronic_Energy_ev	-63681.49771
PM7_Dipole_Debye	6.52762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	557.79
PM7_COSMO_Volue_cubic_ang	675.64
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	3.28356568653898
OPENEYE_Name	(~{E})-~{N}-[2-[propyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methyl]amino]ethyl]-3-(3-pyridyl)prop-2-enamide
SMILES	c1cc(cnc1)C=CC(=O)NCCN(Cc2c(c3c(o2)-c4ccc5c(c4C(=O)C3=O)CCCC5(C)C)C)CCC
Canonical_SMILES	CCCN(Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)CCNC(=O)/C=C/c1cccnc1
InChI	1/C33H37N3O4/c1-5-17-36(18-16-35-27(37)13-10-22-8-7-15-34-19-22)20-26-21(2)28-30(38)31(39)29-23-9-6-14-33(3,4)25(23)12-11-24(29)32(28)40-26/h7-8,10-13,15,19H,5-6,9,14,16-18,20H2,1-4H3,(H,35,37)/f/h35H
InChI_3D	1S/C33H37N3O4/c1-5-17-36(18-16-35-27(37)13-10-22-8-7-15-34-19-22)20-26-21(2)28-30(38)31(39)29-23-9-6-14-33(3,4)25(23)12-11-24(29)32(28)40-26/h7-8,10-13,15,19H,5-6,9,14,16-18,20H2,1-4H3,(H,35,37)/b13-10+
AuxInfo	1/1/N:28,25,26,27,30,22,1,3,21,18,2,4,19,23,5,32,31,33,6,29,13,10,12,7,11,15,20,9,8,17,16,14,24,34,35,36,39,38,37,40/E:(3,4)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d7;;s3d6;s4;s8d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;s12;s21;s22;s11s23;s13;s24;s24;;s15;s28;s30;;s32;d5s6;s20s32;s29s31s33;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;/rC:-.8675,.4975,0;4.3021,-9.5285,0;;4.2985,-10.5335,0;-.8675,1.5027,0;.8675,1.5027,0;5.1743,-9.0296,0;6.0466,-9.539,0;6.0543,-7.5223,0;.8675,.4975,0;5.1613,-11.0389,0;6.0354,-10.5417,0;6.0658,-6.5144,0;5.1777,-8.0239,0;5.1882,-6.0088,0;6.9237,-9.0437,0;6.9267,-8.0316,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;6.9066,-11.0439,0;6.8956,-12.0494,0;6.0221,-12.5477,0;5.1598,-12.0406,0;6.9345,-6.019,0;4.1756,-11.8633,0;4.5516,-13.6815,0;7.7913,-2.5125,0;5.1896,-5.0088,0;6.9246,-3.0113,0;6.0578,-3.51,0;3.4605,-3.0063,0;4.3258,-3.5075,0;0,2.0104,0;2.5952,-2.505,0;5.1911,-4.0088,0;7.7866,-9.5491,0;7.7946,-7.535,0;3.4634,-1.0063,0;4.3115,-6.5105,0;-1.3001,.2469,0;3.8701,-9.2769,0;0,-.5,0;3.8642,-10.7813,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;7.3984,-11.1342,0;7.0791,-10.5745,0;7.0633,-12.5204,0;7.3887,-11.967,0;5.6981,-12.9285,0;6.3412,-12.9327,0;7.1822,-6.4533,0;6.6867,-5.5846,0;7.3688,-5.7712,0;4.2642,-11.3712,0;4.0869,-12.3553,0;3.6835,-11.7746,0;4.0827,-13.5077,0;5.0204,-13.8552,0;4.3778,-14.1503,0;7.542,-2.0792,0;8.0407,-2.9459,0;8.2247,-2.2632,0;5.6896,-5.0095,0;4.6896,-5.008,0;6.6752,-2.5779,0;7.174,-3.4447,0;5.8085,-3.0767,0;6.3072,-3.9434,0;3.7111,-2.5736,0;3.2099,-3.4389,0;4.0752,-3.9402,0;4.5764,-3.0749,0;2.1618,-2.7544,0;
Duplicates	CHEMBL5189055_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p0.sdf