CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198427 (2541350)

Formula C₃₃H₃₀N₂O₄

MW 518.61

InChIKey LWMPTEZPBQOOSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 5.7883

PSA 64.8

MR 153.34

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.62036

PM7_Total_Energy_ev -6007.88521

PM7_Electronic_Energy_ev -53701.46582

PM7_Dipole_Debye 5.11795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.48

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 545.37

PM7_COSMO_Volue_cubic_ang 619.1

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.48

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.617

PM7_Electronigativity_ev 4.617

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 2.7590847786694277

OPENEYE_Name 3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-8-morpholino-naphtho[3,2-b]benzofuran-11-one

SMILES C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)N7CCOCC7)(C)C

Canonical_SMILES O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)OCC1CC1)(C)C)N1CCOCC1

InChI 1/C33H30N2O4/c1-33(2)28-19-24(35-13-15-37-16-14-35)8-10-26(28)31(36)30-27-9-6-21(17-29(27)39-32(30)33)5-7-23-18-25(11-12-34-23)38-20-22-3-4-22/h6,8-12,17-19,22H,3-4,13-16,20H2,1-2H3

InChI_3D 1S/C33H30N2O4/c1-33(2)28-19-24(35-13-15-37-16-14-35)8-10-26(28)31(36)30-27-9-6-21(17-29(27)39-32(30)33)5-7-23-18-25(11-12-34-23)38-20-22-3-4-22/h6,8-12,17-19,22H,3-4,13-16,20H2,1-2H3

AuxInfo 1/0/N:31,32,23,24,1,3,2,6,4,5,7,11,25,26,27,28,8,9,10,33,12,29,13,18,20,15,14,17,19,16,22,21,30,34,35,36,38,39,37/E:(1,2)(3,4)(13,14)(15,16)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s6d10;s8d14;s7d9;d16;s15s16;;s23;;;s25;s26;s23s24;s17s21;s30;s30;s29;s11d13;s18s25s26;d22;s19s21;s27s28;s20s33;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;/rC:2.6025,2.4976,0;1.735,2.0001,0;3.4732,4.0042,0;4.3472,4.5008,0;9.5536,4.4734,0;10.4217,3.9705,0;-.8675,.4975,0;4.3359,2.4919,0;.8675,.4975,0;9.5447,2.461,0;-.8675,1.5027,0;3.47,2.995,0;.8675,1.5027,0;5.2124,3.9932,0;8.6841,3.9756,0;6.9497,3.9847,0;8.6773,2.9683,0;10.4197,2.9594,0;5.2044,2.9878,0;;6.9406,2.9794,0;7.8188,4.4796,0;2.0396,-3.3167,0;3.0245,-3.1434,0;12.1503,2.9552,0;11.277,1.4561,0;13.0189,2.4493,0;12.1456,.9501,0;2.3816,-2.375,0;7.8052,2.4707,0;8.4432,1.7008,0;6.6707,1.1382,0;.866,-1.5,0;0,2.0104,0;11.2838,2.4561,0;7.8237,5.4796,0;6.0759,2.4734,0;13.0209,1.4441,0;0,-1,0;3.0414,4.2564,0;4.3507,5.0008,0;9.5548,4.9734,0;10.8551,4.2198,0;-1.3001,.2469,0;4.334,1.9919,0;1.3001,.2469,0;9.5419,1.961,0;-1.3012,1.7514,0;2.0396,-3.8167,0;1.5472,-3.2301,0;3.4577,-2.8939,0;3.1951,-3.6134,0;11.8297,3.3389,0;12.4728,3.3373,0;11.1037,.987,0;10.7851,1.5457,0;13.1908,2.9188,0;13.5113,2.3625,0;12.464,.5646,0;11.8219,.569,0;2.7032,-1.9922,0;8.8282,2.0198,0;8.0582,1.3817,0;8.7622,1.3158,0;7.0514,.8141,0;6.29,1.4624,0;6.3466,.7575,0;.616,-1.933,0;1.116,-1.067,0;

Duplicates CHEMBL5198427

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198427.sdf

Formula	C₃₃H₃₀N₂O₄
MW	518.61
InChIKey	LWMPTEZPBQOOSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	5.7883
PSA	64.8
MR	153.34
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.62036
PM7_Total_Energy_ev	-6007.88521
PM7_Electronic_Energy_ev	-53701.46582
PM7_Dipole_Debye	5.11795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.48
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	545.37
PM7_COSMO_Volue_cubic_ang	619.1
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.48
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.617
PM7_Electronigativity_ev	4.617
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	2.7590847786694277
OPENEYE_Name	3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-8-morpholino-naphtho[3,2-b]benzofuran-11-one
SMILES	C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)N7CCOCC7)(C)C
Canonical_SMILES	O=C1c2ccc(cc2C(c2c1c1ccc(cc1o2)C#Cc1nccc(c1)OCC1CC1)(C)C)N1CCOCC1
InChI	1/C33H30N2O4/c1-33(2)28-19-24(35-13-15-37-16-14-35)8-10-26(28)31(36)30-27-9-6-21(17-29(27)39-32(30)33)5-7-23-18-25(11-12-34-23)38-20-22-3-4-22/h6,8-12,17-19,22H,3-4,13-16,20H2,1-2H3
InChI_3D	1S/C33H30N2O4/c1-33(2)28-19-24(35-13-15-37-16-14-35)8-10-26(28)31(36)30-27-9-6-21(17-29(27)39-32(30)33)5-7-23-18-25(11-12-34-23)38-20-22-3-4-22/h6,8-12,17-19,22H,3-4,13-16,20H2,1-2H3
AuxInfo	1/0/N:31,32,23,24,1,3,2,6,4,5,7,11,25,26,27,28,8,9,10,33,12,29,13,18,20,15,14,17,19,16,22,21,30,34,35,36,38,39,37/E:(1,2)(3,4)(13,14)(15,16)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s6d10;s8d14;s7d9;d16;s15s16;;s23;;;s25;s26;s23s24;s17s21;s30;s30;s29;s11d13;s18s25s26;d22;s19s21;s27s28;s20s33;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;/rC:2.6025,2.4976,0;1.735,2.0001,0;3.4732,4.0042,0;4.3472,4.5008,0;9.5536,4.4734,0;10.4217,3.9705,0;-.8675,.4975,0;4.3359,2.4919,0;.8675,.4975,0;9.5447,2.461,0;-.8675,1.5027,0;3.47,2.995,0;.8675,1.5027,0;5.2124,3.9932,0;8.6841,3.9756,0;6.9497,3.9847,0;8.6773,2.9683,0;10.4197,2.9594,0;5.2044,2.9878,0;;6.9406,2.9794,0;7.8188,4.4796,0;2.0396,-3.3167,0;3.0245,-3.1434,0;12.1503,2.9552,0;11.277,1.4561,0;13.0189,2.4493,0;12.1456,.9501,0;2.3816,-2.375,0;7.8052,2.4707,0;8.4432,1.7008,0;6.6707,1.1382,0;.866,-1.5,0;0,2.0104,0;11.2838,2.4561,0;7.8237,5.4796,0;6.0759,2.4734,0;13.0209,1.4441,0;0,-1,0;3.0414,4.2564,0;4.3507,5.0008,0;9.5548,4.9734,0;10.8551,4.2198,0;-1.3001,.2469,0;4.334,1.9919,0;1.3001,.2469,0;9.5419,1.961,0;-1.3012,1.7514,0;2.0396,-3.8167,0;1.5472,-3.2301,0;3.4577,-2.8939,0;3.1951,-3.6134,0;11.8297,3.3389,0;12.4728,3.3373,0;11.1037,.987,0;10.7851,1.5457,0;13.1908,2.9188,0;13.5113,2.3625,0;12.464,.5646,0;11.8219,.569,0;2.7032,-1.9922,0;8.8282,2.0198,0;8.0582,1.3817,0;8.7622,1.3158,0;7.0514,.8141,0;6.29,1.4624,0;6.3466,.7575,0;.616,-1.933,0;1.116,-1.067,0;
Duplicates	CHEMBL5198427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198427.sdf