CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109432 (10135)

Formula C₂₉H₂₄N₂O₃

MW 448.52

InChIKey RKDAJYCNRUOWHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 64

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 5.1452

PSA 61.19

MR 128.92

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.50025

PM7_Total_Energy_ev -5141.40283

PM7_Electronic_Energy_ev -47671.91727

PM7_Dipole_Debye 2.32352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 430.08

PM7_COSMO_Volue_cubic_ang 522.47

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 3.3801291437390955

OPENEYE_Name (4~{a}~{S},11~{a}~{S})-11~{a}-methyl-8-phenyl-spiro[4~{a},5,6,11-tetrahydro-2~{H}-chromeno[5,6-f]indazole-3,2'-indane]-1',3'-dione

SMILES c1ccc(cc1)n2c3c(cn2)CC4(C(=C3)CCC5C4=CCC6(O5)C(=O)c7ccccc7C6=O)C

Canonical_SMILES O=C1c2ccccc2C(=O)C21CC=C1[C@@H](O2)CCC2=Cc3c(C[C@]12C)cnn3c1ccccc1

InChI 1/C29H24N2O3/c1-28-16-18-17-30-31(20-7-3-2-4-8-20)24(18)15-19(28)11-12-25-23(28)13-14-29(34-25)26(32)21-9-5-6-10-22(21)27(29)33/h2-10,13,15,17,25H,11-12,14,16H2,1H3

InChI_3D 1S/C29H24N2O3/c1-28-16-18-17-30-31(20-7-3-2-4-8-20)24(18)15-19(28)11-12-25-23(28)13-14-29(34-25)26(32)21-9-5-6-10-22(21)27(29)33/h2-10,13,15,17,25H,11-12,14,16H2,1H3/t25-,28-/m0/s1

AuxInfo 1/0/N:29,1,4,5,2,3,8,9,6,7,24,25,17,23,16,22,10,13,20,14,11,12,21,15,26,18,19,28,27,30,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(21,22)(26,27)(32,33)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d7s11;s10;d8s9;d13;s15;;s11;s12;d16;d17;s13;s17;s20;s24;s21s25;s18s19s23;s20s21s22;s28;d10;s14s15s30;d18;d19;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;s29;/rC:;6.7149,9.4101,0;5.9717,10.0792,0;-.8675,.4975,0;.8675,.4975,0;6.507,8.4319,0;5.0207,9.7702,0;-.8675,1.5027,0;.8675,1.5027,0;-.5,4.5492,0;5.5559,8.1229,0;4.8128,8.7921,0;.5,4.5492,0;0,2.0104,0;.809,3.5982,0;1.7872,3.3903,0;2.5074,6.7787,0;5.1492,7.2094,0;3.9468,8.2921,0;2.4563,4.1334,0;2.8164,5.8276,0;1.1691,5.2924,0;3.1765,7.5218,0;3.4344,3.9255,0;4.1036,4.6687,0;3.7946,5.6197,0;4.1547,7.3139,0;2.1473,5.0845,0;1.4781,4.3413,0;-.809,3.5982,0;0,3.0104,0;5.6492,6.3434,0;3.0332,8.6988,0;4.4637,6.3629,0;0,-.5,0;7.1904,9.5646,0;6.0757,10.5683,0;-1.3001,.2469,0;1.3001,.2469,0;6.8786,8.0974,0;4.6491,10.1048,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7939,4.9538,0;1.9417,2.9147,0;2.0183,6.8826,0;.7451,5.5573,0;1.3564,5.756,0;2.7525,7.7868,0;3.3638,7.9854,0;3.8585,3.6605,0;3.2471,3.4619,0;4.545,4.9034,0;4.4114,4.2746,0;3.64,6.0952,0;1.8497,4.0068,0;1.1066,4.6759,0;1.1436,3.9698,0;

Duplicates CHEMBL109432

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109432.sdf

Formula	C₂₉H₂₄N₂O₃
MW	448.52
InChIKey	RKDAJYCNRUOWHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	64
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	5.1452
PSA	61.19
MR	128.92
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.50025
PM7_Total_Energy_ev	-5141.40283
PM7_Electronic_Energy_ev	-47671.91727
PM7_Dipole_Debye	2.32352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	430.08
PM7_COSMO_Volue_cubic_ang	522.47
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	3.3801291437390955
OPENEYE_Name	(4~{a}~{S},11~{a}~{S})-11~{a}-methyl-8-phenyl-spiro[4~{a},5,6,11-tetrahydro-2~{H}-chromeno[5,6-f]indazole-3,2'-indane]-1',3'-dione
SMILES	c1ccc(cc1)n2c3c(cn2)CC4(C(=C3)CCC5C4=CCC6(O5)C(=O)c7ccccc7C6=O)C
Canonical_SMILES	O=C1c2ccccc2C(=O)C21CC=C1[C@@H](O2)CCC2=Cc3c(C[C@]12C)cnn3c1ccccc1
InChI	1/C29H24N2O3/c1-28-16-18-17-30-31(20-7-3-2-4-8-20)24(18)15-19(28)11-12-25-23(28)13-14-29(34-25)26(32)21-9-5-6-10-22(21)27(29)33/h2-10,13,15,17,25H,11-12,14,16H2,1H3
InChI_3D	1S/C29H24N2O3/c1-28-16-18-17-30-31(20-7-3-2-4-8-20)24(18)15-19(28)11-12-25-23(28)13-14-29(34-25)26(32)21-9-5-6-10-22(21)27(29)33/h2-10,13,15,17,25H,11-12,14,16H2,1H3/t25-,28-/m0/s1
AuxInfo	1/0/N:29,1,4,5,2,3,8,9,6,7,24,25,17,23,16,22,10,13,20,14,11,12,21,15,26,18,19,28,27,30,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(21,22)(26,27)(32,33)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d7s11;s10;d8s9;d13;s15;;s11;s12;d16;d17;s13;s17;s20;s24;s21s25;s18s19s23;s20s21s22;s28;d10;s14s15s30;d18;d19;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;s29;/rC:;6.7149,9.4101,0;5.9717,10.0792,0;-.8675,.4975,0;.8675,.4975,0;6.507,8.4319,0;5.0207,9.7702,0;-.8675,1.5027,0;.8675,1.5027,0;-.5,4.5492,0;5.5559,8.1229,0;4.8128,8.7921,0;.5,4.5492,0;0,2.0104,0;.809,3.5982,0;1.7872,3.3903,0;2.5074,6.7787,0;5.1492,7.2094,0;3.9468,8.2921,0;2.4563,4.1334,0;2.8164,5.8276,0;1.1691,5.2924,0;3.1765,7.5218,0;3.4344,3.9255,0;4.1036,4.6687,0;3.7946,5.6197,0;4.1547,7.3139,0;2.1473,5.0845,0;1.4781,4.3413,0;-.809,3.5982,0;0,3.0104,0;5.6492,6.3434,0;3.0332,8.6988,0;4.4637,6.3629,0;0,-.5,0;7.1904,9.5646,0;6.0757,10.5683,0;-1.3001,.2469,0;1.3001,.2469,0;6.8786,8.0974,0;4.6491,10.1048,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7939,4.9538,0;1.9417,2.9147,0;2.0183,6.8826,0;.7451,5.5573,0;1.3564,5.756,0;2.7525,7.7868,0;3.3638,7.9854,0;3.8585,3.6605,0;3.2471,3.4619,0;4.545,4.9034,0;4.4114,4.2746,0;3.64,6.0952,0;1.8497,4.0068,0;1.1066,4.6759,0;1.1436,3.9698,0;
Duplicates	CHEMBL109432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109432.sdf