CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195399 (2538112)

Formula C₃₄H₃₉NO₄

MW 525.69

InChIKey QNLMKMVGUACJKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.05

logP 7.1763

PSA 76.23

MR 156.848

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.90947

PM7_Total_Energy_ev -6068.54806

PM7_Electronic_Energy_ev -67635.28913

PM7_Dipole_Debye 7.53411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 471.74

PM7_COSMO_Volue_cubic_ang 681.15

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.306

PM7_Electronigativity_ev 4.306

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.2512914035939775

OPENEYE_Name [(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienyl] 1~{H}-indole-5-carboxylate

SMILES c1cc2c(cc[nH]2)cc1C(=O)OCC(=CC=CC(C3CCC4(C3CC=C(C5C(=O)C=C(C5C4)C)C=O)C)C)C

Canonical_SMILES O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)c1ccc2c(c1)cc[nH]2)C)C

InChI 1/C34H39NO4/c1-21(20-39-33(38)25-9-11-30-24(17-25)13-15-35-30)6-5-7-22(2)27-12-14-34(4)18-28-23(3)16-31(37)32(28)26(19-36)8-10-29(27)34/h5-9,11,13,15-17,19,22,27-29,32,35H,10,12,14,18,20H2,1-4H3

InChI_3D 1S/C34H39NO4/c1-21(20-39-33(38)25-9-11-30-24(17-25)13-15-35-30)6-5-7-22(2)27-12-14-34(4)18-28-23(3)16-31(37)32(28)26(19-36)8-10-29(27)34/h5-9,11,13,15-17,19,22,27-29,32,35H,10,12,14,18,20H2,1-4H3/b7-5-,21-6-,26-8-/t22-,27+,28+,29-,32-,34+/m0/s1

AuxInfo 1/0/N:30,32,29,31,15,16,17,10,1,20,2,21,3,22,5,9,4,23,14,33,19,34,12,6,7,11,27,25,26,8,13,24,18,28,35,37,36,38,39/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;;w10;d9;s9;s11;;s15;w15;s7;w16;s10;;s21;;s11s13;s12s23s24;s20;s21s26;s22s23s26;s12;s19;s28;;s19;s17s27s32;s5s8;d13;d14;d18;s18s33;s1;s2;s3;s4;s5;s9;s10;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s35;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-8.0985,-8.6914,0;-6.9986,-5.4076,0;-7.6268,-6.1857,0;-7.0998,-8.7423,0;-8.3587,-7.7259,0;-8.586,-5.903,0;-4.3265,-2.5063,0;-3.4612,-2.005,0;-4.3251,-3.5063,0;-.8653,-.5013,0;-2.5945,-2.5038,0;-6.0042,-5.3016,0;-3.643,-6.264,0;-4.1417,-7.1307,0;-5.7484,-7.7023,0;-7.5208,-7.18,0;-6.7427,-7.8082,0;-5.2261,-5.9298,0;-4.3132,-5.5218,0;-5.1202,-6.9242,0;-6.5539,-9.5802,0;-2.593,-3.5038,0;-6.0794,-6.6416,0;-5.6916,-3.1422,0;-1.7292,-2.0025,0;-5.1904,-4.0075,0;2.6938,1.3169,0;-9.2928,-7.3689,0;-8.8208,-4.931,0;-1.732,-.0025,0;-.8639,-1.5013,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-8.4126,-9.0805,0;-7.2378,-4.9685,0;-8.9482,-6.2477,0;-4.7599,-2.2569,0;-3.4619,-1.505,0;-3.8917,-3.7556,0;-6.184,-4.8351,0;-5.6001,-5.0072,0;-3.3089,-5.8919,0;-3.238,-6.5573,0;-3.6847,-7.3334,0;-4.2955,-7.6065,0;-5.2913,-7.905,0;-5.8259,-8.1962,0;-7.9724,-6.9654,0;-7.2255,-7.9383,0;-4.7928,-6.1792,0;-3.9091,-5.2273,0;-6.135,-9.3073,0;-6.9728,-9.8531,0;-6.281,-9.9992,0;-3.093,-3.5045,0;-2.093,-3.503,0;-2.5923,-4.0038,0;-5.9381,-6.162,0;-6.2207,-7.1212,0;-6.559,-6.5003,0;-5.259,-2.8916,0;-6.1243,-3.3928,0;-5.9422,-2.7096,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-5.623,-4.2581,0;2.8483,1.7924,0;

Duplicates CHEMBL5195399

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195399.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195399.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195399.sdf

Formula	C₃₄H₃₉NO₄
MW	525.69
InChIKey	QNLMKMVGUACJKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.05
logP	7.1763
PSA	76.23
MR	156.848
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.90947
PM7_Total_Energy_ev	-6068.54806
PM7_Electronic_Energy_ev	-67635.28913
PM7_Dipole_Debye	7.53411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	471.74
PM7_COSMO_Volue_cubic_ang	681.15
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.306
PM7_Electronigativity_ev	4.306
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.2512914035939775
OPENEYE_Name	[(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienyl] 1~{H}-indole-5-carboxylate
SMILES	c1cc2c(cc[nH]2)cc1C(=O)OCC(=CC=CC(C3CCC4(C3CC=C(C5C(=O)C=C(C5C4)C)C=O)C)C)C
Canonical_SMILES	O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)c1ccc2c(c1)cc[nH]2)C)C
InChI	1/C34H39NO4/c1-21(20-39-33(38)25-9-11-30-24(17-25)13-15-35-30)6-5-7-22(2)27-12-14-34(4)18-28-23(3)16-31(37)32(28)26(19-36)8-10-29(27)34/h5-9,11,13,15-17,19,22,27-29,32,35H,10,12,14,18,20H2,1-4H3
InChI_3D	1S/C34H39NO4/c1-21(20-39-33(38)25-9-11-30-24(17-25)13-15-35-30)6-5-7-22(2)27-12-14-34(4)18-28-23(3)16-31(37)32(28)26(19-36)8-10-29(27)34/h5-9,11,13,15-17,19,22,27-29,32,35H,10,12,14,18,20H2,1-4H3/b7-5-,21-6-,26-8-/t22-,27+,28+,29-,32-,34+/m0/s1
AuxInfo	1/0/N:30,32,29,31,15,16,17,10,1,20,2,21,3,22,5,9,4,23,14,33,19,34,12,6,7,11,27,25,26,8,13,24,18,28,35,37,36,38,39/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;;w10;d9;s9;s11;;s15;w15;s7;w16;s10;;s21;;s11s13;s12s23s24;s20;s21s26;s22s23s26;s12;s19;s28;;s19;s17s27s32;s5s8;d13;d14;d18;s18s33;s1;s2;s3;s4;s5;s9;s10;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s35;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-8.0985,-8.6914,0;-6.9986,-5.4076,0;-7.6268,-6.1857,0;-7.0998,-8.7423,0;-8.3587,-7.7259,0;-8.586,-5.903,0;-4.3265,-2.5063,0;-3.4612,-2.005,0;-4.3251,-3.5063,0;-.8653,-.5013,0;-2.5945,-2.5038,0;-6.0042,-5.3016,0;-3.643,-6.264,0;-4.1417,-7.1307,0;-5.7484,-7.7023,0;-7.5208,-7.18,0;-6.7427,-7.8082,0;-5.2261,-5.9298,0;-4.3132,-5.5218,0;-5.1202,-6.9242,0;-6.5539,-9.5802,0;-2.593,-3.5038,0;-6.0794,-6.6416,0;-5.6916,-3.1422,0;-1.7292,-2.0025,0;-5.1904,-4.0075,0;2.6938,1.3169,0;-9.2928,-7.3689,0;-8.8208,-4.931,0;-1.732,-.0025,0;-.8639,-1.5013,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-8.4126,-9.0805,0;-7.2378,-4.9685,0;-8.9482,-6.2477,0;-4.7599,-2.2569,0;-3.4619,-1.505,0;-3.8917,-3.7556,0;-6.184,-4.8351,0;-5.6001,-5.0072,0;-3.3089,-5.8919,0;-3.238,-6.5573,0;-3.6847,-7.3334,0;-4.2955,-7.6065,0;-5.2913,-7.905,0;-5.8259,-8.1962,0;-7.9724,-6.9654,0;-7.2255,-7.9383,0;-4.7928,-6.1792,0;-3.9091,-5.2273,0;-6.135,-9.3073,0;-6.9728,-9.8531,0;-6.281,-9.9992,0;-3.093,-3.5045,0;-2.093,-3.503,0;-2.5923,-4.0038,0;-5.9381,-6.162,0;-6.2207,-7.1212,0;-6.559,-6.5003,0;-5.259,-2.8916,0;-6.1243,-3.3928,0;-5.9422,-2.7096,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-5.623,-4.2581,0;2.8483,1.7924,0;
Duplicates	CHEMBL5195399
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195399.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195399.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195399.sdf