CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199099_p0 (2542047)

Formula C₃₅H₃₃N₃O₅

MW 575.66

InChIKey QTJHBCKEZSYXTG-YLHGWYNBNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.84

logP 4.964

PSA 93.9

MR 169.753

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.83923

PM7_Total_Energy_ev -6775.76632

PM7_Electronic_Energy_ev -61145.16219

PM7_Dipole_Debye 4.24574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 607.02

PM7_COSMO_Volue_cubic_ang 680.55

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 3.014287360206464

OPENEYE_Name (4~{R})-4-[2-[3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-11-oxo-naphtho[3,2-b]benzofuran-8-yl]oxyethyl]piperazin-2-one

SMILES C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)OCCN7CC(=O)NCC7)(C)C

Canonical_SMILES O=C1NCCN(C1)CCOc1ccc2c(c1)C(C)(C)c1c(C2=O)c2c(o1)cc(cc2)C#Cc1nccc(c1)OCC1CC1

InChI 1/C35H33N3O5/c1-35(2)29-19-25(41-16-15-38-14-13-37-31(39)20-38)8-10-27(29)33(40)32-28-9-6-22(17-30(28)43-34(32)35)5-7-24-18-26(11-12-36-24)42-21-23-3-4-23/h6,8-12,17-19,23H,3-4,13-16,20-21H2,1-2H3,(H,37,39)/f/h37H

InChI_3D 1S/C35H33N3O5/c1-35(2)29-19-25(41-16-15-38-14-13-37-31(39)20-38)8-10-27(29)33(40)32-28-9-6-22(17-30(28)43-34(32)35)5-7-24-18-26(11-12-36-24)42-21-23-3-4-23/h6,8-12,17-19,23H,3-4,13-16,20-21H2,1-2H3,(H,37,39)

AuxInfo 1/1/N:31,32,25,26,1,3,2,6,4,5,7,11,27,28,34,35,8,9,10,24,33,12,29,13,19,20,15,14,17,18,23,16,22,21,30,36,37,38,40,39,43,42,41/E:(1,2)(3,4)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s8d14;s6d10;s7d9;d16;s15s16;;s23;;s25;;s27;s25s26;s17s21;s30;s30;s29;;s34;s11d13;s23s27;s24s28s34;d22;d23;s18s21;s20s33;s19s35;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s37;/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;5.2044,2.9878,0;10.4197,2.9594,0;;6.9406,2.9794,0;7.8188,4.4796,0;15.6313,3.9443,0;14.7589,3.4452,0;2.0396,-3.3167,0;3.0245,-3.1434,0;14.7697,5.4501,0;13.8974,4.9509,0;2.3816,-2.375,0;7.8052,2.4707,0;8.4432,1.7008,0;6.6707,1.1382,0;.866,-1.5,0;13.0197,3.4493,0;12.1517,2.9527,0;0,2.0104,0;15.6324,4.9443,0;13.8877,3.946,0;7.8237,5.4796,0;16.4961,3.4422,0;6.0759,2.4734,0;0,-1,0;11.2838,2.4561,0;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;15.0796,3.0615,0;14.4375,3.0621,0;2.0396,-3.8167,0;1.5472,-3.2301,0;3.4577,-2.8939,0;3.1951,-3.6134,0;14.4502,5.8346,0;15.0933,5.8312,0;13.4043,4.8679,0;13.7291,5.4217,0;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;12.7714,3.8833,0;13.268,3.0154,0;12.4001,2.5187,0;11.9034,3.3867,0;16.0664,5.1926,0;

Duplicates CHEMBL5199099_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199099_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199099_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199099_p0.sdf

Formula	C₃₅H₃₃N₃O₅
MW	575.66
InChIKey	QTJHBCKEZSYXTG-YLHGWYNBNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.84
logP	4.964
PSA	93.9
MR	169.753
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.83923
PM7_Total_Energy_ev	-6775.76632
PM7_Electronic_Energy_ev	-61145.16219
PM7_Dipole_Debye	4.24574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	607.02
PM7_COSMO_Volue_cubic_ang	680.55
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	3.014287360206464
OPENEYE_Name	(4~{R})-4-[2-[3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-11-oxo-naphtho[3,2-b]benzofuran-8-yl]oxyethyl]piperazin-2-one
SMILES	C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)OCCN7CC(=O)NCC7)(C)C
Canonical_SMILES	O=C1NCCN(C1)CCOc1ccc2c(c1)C(C)(C)c1c(C2=O)c2c(o1)cc(cc2)C#Cc1nccc(c1)OCC1CC1
InChI	1/C35H33N3O5/c1-35(2)29-19-25(41-16-15-38-14-13-37-31(39)20-38)8-10-27(29)33(40)32-28-9-6-22(17-30(28)43-34(32)35)5-7-24-18-26(11-12-36-24)42-21-23-3-4-23/h6,8-12,17-19,23H,3-4,13-16,20-21H2,1-2H3,(H,37,39)/f/h37H
InChI_3D	1S/C35H33N3O5/c1-35(2)29-19-25(41-16-15-38-14-13-37-31(39)20-38)8-10-27(29)33(40)32-28-9-6-22(17-30(28)43-34(32)35)5-7-24-18-26(11-12-36-24)42-21-23-3-4-23/h6,8-12,17-19,23H,3-4,13-16,20-21H2,1-2H3,(H,37,39)
AuxInfo	1/1/N:31,32,25,26,1,3,2,6,4,5,7,11,27,28,34,35,8,9,10,24,33,12,29,13,19,20,15,14,17,18,23,16,22,21,30,36,37,38,40,39,43,42,41/E:(1,2)(3,4)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s8d14;s6d10;s7d9;d16;s15s16;;s23;;s25;;s27;s25s26;s17s21;s30;s30;s29;;s34;s11d13;s23s27;s24s28s34;d22;d23;s18s21;s20s33;s19s35;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s37;/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;5.2044,2.9878,0;10.4197,2.9594,0;;6.9406,2.9794,0;7.8188,4.4796,0;15.6313,3.9443,0;14.7589,3.4452,0;2.0396,-3.3167,0;3.0245,-3.1434,0;14.7697,5.4501,0;13.8974,4.9509,0;2.3816,-2.375,0;7.8052,2.4707,0;8.4432,1.7008,0;6.6707,1.1382,0;.866,-1.5,0;13.0197,3.4493,0;12.1517,2.9527,0;0,2.0104,0;15.6324,4.9443,0;13.8877,3.946,0;7.8237,5.4796,0;16.4961,3.4422,0;6.0759,2.4734,0;0,-1,0;11.2838,2.4561,0;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;15.0796,3.0615,0;14.4375,3.0621,0;2.0396,-3.8167,0;1.5472,-3.2301,0;3.4577,-2.8939,0;3.1951,-3.6134,0;14.4502,5.8346,0;15.0933,5.8312,0;13.4043,4.8679,0;13.7291,5.4217,0;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;12.7714,3.8833,0;13.268,3.0154,0;12.4001,2.5187,0;11.9034,3.3867,0;16.0664,5.1926,0;
Duplicates	CHEMBL5199099_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199099_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199099_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199099_p0.sdf