CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189763 (2531877)

Formula C₃₃H₂₉N₃O₄

MW 531.61

InChIKey GFBBWKXKGHYAHY-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.09

logP 5.2167

PSA 84.67

MR 159.171

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.06063

PM7_Total_Energy_ev -6181.01371

PM7_Electronic_Energy_ev -55276.63048

PM7_Dipole_Debye 5.19516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 553.71

PM7_COSMO_Volue_cubic_ang 629.15

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.7950603382013837

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

SMILES C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)N7CC(=O)NCC7)(C)C

Canonical_SMILES O=C1NCCN(C1)c1ccc2c(c1)C(C)(C)c1c(C2=O)c2c(o1)cc(cc2)C#Cc1nccc(c1)OCC1CC1

InChI 1/C33H29N3O4/c1-33(2)27-17-23(36-14-13-35-29(37)18-36)8-10-25(27)31(38)30-26-9-6-20(15-28(26)40-32(30)33)5-7-22-16-24(11-12-34-22)39-19-21-3-4-21/h6,8-12,15-17,21H,3-4,13-14,18-19H2,1-2H3,(H,35,37)/f/h35H

InChI_3D 1S/C33H29N3O4/c1-33(2)27-17-23(36-14-13-35-29(37)18-36)8-10-25(27)31(38)30-26-9-6-20(15-28(26)40-32(30)33)5-7-22-16-24(11-12-34-22)39-19-21-3-4-21/h6,8-12,15-17,21H,3-4,13-14,18-19H2,1-2H3,(H,35,37)

AuxInfo 1/1/N:31,32,25,26,1,3,2,6,4,5,7,11,27,28,8,9,10,24,33,12,29,13,18,20,15,14,17,19,23,16,22,21,30,34,35,36,38,37,40,39/E:(1,2)(3,4)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s6d10;s8d14;s7d9;d16;s15s16;;s23;;s25;;s27;s25s26;s17s21;s30;s30;s29;s11d13;s23s27;s18s24s28;d22;d23;s19s21;s20s33;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;s35;/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;12.1542,.9452,0;11.2857,1.4511,0;2.0396,-3.3167,0;3.0245,-3.1434,0;13.0274,2.4442,0;12.1589,2.9501,0;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;13.0208,1.4442,0;11.2838,2.4561,0;7.8237,5.4796,0;12.1517,-.0548,0;6.0759,2.4734,0;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;11.1138,.9816,0;10.7933,1.5379,0;2.0396,-3.8167,0;1.5472,-3.2301,0;3.4577,-2.8939,0;3.1951,-3.6134,0;13.2007,2.9132,0;13.5193,2.3546,0;11.8405,3.3356,0;12.4825,3.3313,0;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;13.4528,1.1925,0;

Duplicates CHEMBL5189763

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189763.sdf

Formula	C₃₃H₂₉N₃O₄
MW	531.61
InChIKey	GFBBWKXKGHYAHY-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.09
logP	5.2167
PSA	84.67
MR	159.171
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.06063
PM7_Total_Energy_ev	-6181.01371
PM7_Electronic_Energy_ev	-55276.63048
PM7_Dipole_Debye	5.19516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	553.71
PM7_COSMO_Volue_cubic_ang	629.15
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.7950603382013837
OPENEYE_Name	4-[3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-11-oxo-naphtho[3,2-b]benzofuran-8-yl]piperazin-2-one
SMILES	C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)N7CC(=O)NCC7)(C)C
Canonical_SMILES	O=C1NCCN(C1)c1ccc2c(c1)C(C)(C)c1c(C2=O)c2c(o1)cc(cc2)C#Cc1nccc(c1)OCC1CC1
InChI	1/C33H29N3O4/c1-33(2)27-17-23(36-14-13-35-29(37)18-36)8-10-25(27)31(38)30-26-9-6-20(15-28(26)40-32(30)33)5-7-22-16-24(11-12-34-22)39-19-21-3-4-21/h6,8-12,15-17,21H,3-4,13-14,18-19H2,1-2H3,(H,35,37)/f/h35H
InChI_3D	1S/C33H29N3O4/c1-33(2)27-17-23(36-14-13-35-29(37)18-36)8-10-25(27)31(38)30-26-9-6-20(15-28(26)40-32(30)33)5-7-22-16-24(11-12-34-22)39-19-21-3-4-21/h6,8-12,15-17,21H,3-4,13-14,18-19H2,1-2H3,(H,35,37)
AuxInfo	1/1/N:31,32,25,26,1,3,2,6,4,5,7,11,27,28,8,9,10,24,33,12,29,13,18,20,15,14,17,19,23,16,22,21,30,34,35,36,38,37,40,39/E:(1,2)(3,4)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s6d10;s8d14;s7d9;d16;s15s16;;s23;;s25;;s27;s25s26;s17s21;s30;s30;s29;s11d13;s23s27;s18s24s28;d22;d23;s19s21;s20s33;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;s35;/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;12.1542,.9452,0;11.2857,1.4511,0;2.0396,-3.3167,0;3.0245,-3.1434,0;13.0274,2.4442,0;12.1589,2.9501,0;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;13.0208,1.4442,0;11.2838,2.4561,0;7.8237,5.4796,0;12.1517,-.0548,0;6.0759,2.4734,0;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;11.1138,.9816,0;10.7933,1.5379,0;2.0396,-3.8167,0;1.5472,-3.2301,0;3.4577,-2.8939,0;3.1951,-3.6134,0;13.2007,2.9132,0;13.5193,2.3546,0;11.8405,3.3356,0;12.4825,3.3313,0;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;13.4528,1.1925,0;
Duplicates	CHEMBL5189763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189763.sdf