CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109758_s0 (10508)

Formula C₂₃H₃₂O₃

MW 356.5

InChIKey NNVGQPKFTFCOLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.3681

PSA 35.53

MR 105.904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.96256

PM7_Total_Energy_ev -4144.50919

PM7_Electronic_Energy_ev -36865.51722

PM7_Dipole_Debye 2.68695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 389.5

PM7_COSMO_Volue_cubic_ang 457.39

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.1375

PM7_Electronigativity_ev 4.1375

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 1.9280218774636784

OPENEYE_Name (8~{a}~{S},12~{a}~{S})-8,8-dimethyl-5-pentyl-2,3,4,8~{a},9,10,12,12~{a}-octahydroisochromeno[3,4-h]chromen-11-one

SMILES c1c(c2c(c3c1OC(C4C3CC(=O)CC4)(C)C)OCCC2)CCCCC

Canonical_SMILES CCCCCc1cc2OC(C)(C)[C@@H]3[C@@H](c2c2c1CCCO2)CC(=O)CC3

InChI 1/C23H32O3/c1-4-5-6-8-15-13-20-21(22-17(15)9-7-12-25-22)18-14-16(24)10-11-19(18)23(2,3)26-20/h13,18-19H,4-12,14H2,1-3H3

InChI_3D 1S/C23H32O3/c1-4-5-6-8-15-13-20-21(22-17(15)9-7-12-25-22)18-14-16(24)10-11-19(18)23(2,3)26-20/h13,18-19H,4-12,14H2,1-3H3/t18-,19-/m0/s1

AuxInfo 1/0/N:19,17,18,21,23,22,11,20,8,9,12,13,1,10,4,7,2,14,15,5,3,6,16,24,25,26/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2;s7;s7;s8;s9;s11;s3s10;s12s14;s15;s16;s16;;s4;s19;s20;s21s22;d7;s6s13;s5s16;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-3.479,3.0614,0;-4.3575,1.5464,0;-2.6112,1.536,0;-4.3523,2.5575,0;-2.6052,2.5487,0;-3.4892,1.0393,0;-.883,-.4984,0;-5.226,1.0508,0;;-1.754,.019,0;-5.2339,.0461,0;.0119,1.016,0;-4.3656,-.4612,0;-1.7444,1.0273,0;-.8613,1.5258,0;-.8555,2.5384,0;-.5067,3.4756,0;.8659,2.2234,0;-3.8561,6.8953,0;-5.8655,3.4366,0;-4.3585,6.0306,0;-5.3631,4.3013,0;-4.8608,5.1659,0;-.8941,-1.4983,0;-3.4895,.0365,0;-1.7301,3.0526,0;-3.4772,3.5614,0;-5.719,.9674,0;-5.3942,1.5217,0;.4933,.0814,0;.1661,-.4716,0;-1.9304,-.4489,0;-2.2455,.111,0;-5.4078,-.4227,0;-5.7257,.1364,0;.1863,1.4846,0;.5035,.9245,0;-4.0467,-.8463,0;-4.6892,-.8424,0;-1.7402,1.5273,0;-.8649,1.0258,0;-.9754,3.65,0;-.0381,3.3012,0;-.3324,3.9442,0;.9559,2.7152,0;.7759,1.7316,0;1.3578,2.1334,0;-4.2885,7.1464,0;-3.4238,6.6441,0;-3.605,7.3276,0;-6.2978,3.6878,0;-6.1166,3.0043,0;-3.9261,5.7794,0;-4.7908,6.2818,0;-5.7955,4.5524,0;-4.9308,4.0501,0;-4.4285,4.9148,0;-5.2931,5.4171,0;

Duplicates CHEMBL109758_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109758_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109758_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109758_s0.sdf

Formula	C₂₃H₃₂O₃
MW	356.5
InChIKey	NNVGQPKFTFCOLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.3681
PSA	35.53
MR	105.904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.96256
PM7_Total_Energy_ev	-4144.50919
PM7_Electronic_Energy_ev	-36865.51722
PM7_Dipole_Debye	2.68695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	389.5
PM7_COSMO_Volue_cubic_ang	457.39
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.1375
PM7_Electronigativity_ev	4.1375
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	1.9280218774636784
OPENEYE_Name	(8~{a}~{S},12~{a}~{S})-8,8-dimethyl-5-pentyl-2,3,4,8~{a},9,10,12,12~{a}-octahydroisochromeno[3,4-h]chromen-11-one
SMILES	c1c(c2c(c3c1OC(C4C3CC(=O)CC4)(C)C)OCCC2)CCCCC
Canonical_SMILES	CCCCCc1cc2OC(C)(C)[C@@H]3[C@@H](c2c2c1CCCO2)CC(=O)CC3
InChI	1/C23H32O3/c1-4-5-6-8-15-13-20-21(22-17(15)9-7-12-25-22)18-14-16(24)10-11-19(18)23(2,3)26-20/h13,18-19H,4-12,14H2,1-3H3
InChI_3D	1S/C23H32O3/c1-4-5-6-8-15-13-20-21(22-17(15)9-7-12-25-22)18-14-16(24)10-11-19(18)23(2,3)26-20/h13,18-19H,4-12,14H2,1-3H3/t18-,19-/m0/s1
AuxInfo	1/0/N:19,17,18,21,23,22,11,20,8,9,12,13,1,10,4,7,2,14,15,5,3,6,16,24,25,26/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s2;s7;s7;s8;s9;s11;s3s10;s12s14;s15;s16;s16;;s4;s19;s20;s21s22;d7;s6s13;s5s16;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-3.479,3.0614,0;-4.3575,1.5464,0;-2.6112,1.536,0;-4.3523,2.5575,0;-2.6052,2.5487,0;-3.4892,1.0393,0;-.883,-.4984,0;-5.226,1.0508,0;;-1.754,.019,0;-5.2339,.0461,0;.0119,1.016,0;-4.3656,-.4612,0;-1.7444,1.0273,0;-.8613,1.5258,0;-.8555,2.5384,0;-.5067,3.4756,0;.8659,2.2234,0;-3.8561,6.8953,0;-5.8655,3.4366,0;-4.3585,6.0306,0;-5.3631,4.3013,0;-4.8608,5.1659,0;-.8941,-1.4983,0;-3.4895,.0365,0;-1.7301,3.0526,0;-3.4772,3.5614,0;-5.719,.9674,0;-5.3942,1.5217,0;.4933,.0814,0;.1661,-.4716,0;-1.9304,-.4489,0;-2.2455,.111,0;-5.4078,-.4227,0;-5.7257,.1364,0;.1863,1.4846,0;.5035,.9245,0;-4.0467,-.8463,0;-4.6892,-.8424,0;-1.7402,1.5273,0;-.8649,1.0258,0;-.9754,3.65,0;-.0381,3.3012,0;-.3324,3.9442,0;.9559,2.7152,0;.7759,1.7316,0;1.3578,2.1334,0;-4.2885,7.1464,0;-3.4238,6.6441,0;-3.605,7.3276,0;-6.2978,3.6878,0;-6.1166,3.0043,0;-3.9261,5.7794,0;-4.7908,6.2818,0;-5.7955,4.5524,0;-4.9308,4.0501,0;-4.4285,4.9148,0;-5.2931,5.4171,0;
Duplicates	CHEMBL109758_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109758_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109758_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109758_s0.sdf