CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109313_p0_t0 (9993)

Formula C₂₉H₃₀N₂O₄

MW 470.57

InChIKey DEZGOPRIDWWAEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 5.8757

PSA 79.2

MR 140.553

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.24779

PM7_Total_Energy_ev -5516.92364

PM7_Electronic_Energy_ev -54902.32927

PM7_Dipole_Debye 7.41524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 439.83

PM7_COSMO_Volue_cubic_ang 576.39

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 3.16519793814433

OPENEYE_Name 2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate

SMILES c1ccc2c(c1)-c3ccccc3C2(C(=O)OCCN4CCCCCC4)Cc5ccc(cc5)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)CC1(C(=O)OCCN2CCCCCC2)c2ccccc2c2c1cccc2

InChI 1/C29H30N2O4/c32-28(35-20-19-30-17-7-1-2-8-18-30)29(21-22-13-15-23(16-14-22)31(33)34)26-11-5-3-9-24(26)25-10-4-6-12-27(25)29/h3-6,9-16H,1-2,7-8,17-21H2

InChI_3D 1S/C29H31N2O4/c32-28(35-20-19-30-17-7-1-2-8-18-30)29(21-22-13-15-23(16-14-22)31(33)34)26-11-5-3-9-24(26)25-10-4-6-12-27(25)29/h3-6,9-16H,1-2,7-8,17-21H2,(H,33,34)

AuxInfo 1/0/N:20,21,1,2,3,4,22,23,5,6,7,8,9,10,11,12,24,25,28,29,27,17,18,13,14,15,16,19,26,30,31,33,32,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(24,25)(26,27)(33,34)/CRV:31.5/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;s10;d5;d6s13;d7s13;d8s14;s9d10;s11d12;;;s20;s20;s21;s22;s23;s15s16s19;s17s26;;s28;s24s25s28;s18;s31;d19;d31;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;/rC:2.716,7.5136,0;-.4332,10.4657,0;2.2897,6.6018,0;-1.3208,9.9785,0;2.1399,8.3415,0;.4306,9.9387,0;1.2875,6.518,0;-1.3447,8.9641,0;-3.4369,6.2921,0;-3.596,8.0198,0;-4.4379,6.2,0;-4.597,7.9277,0;1.1404,8.2502,0;.4089,8.932,0;.7142,7.3384,0;-.4787,8.4446,0;-3.0211,7.2016,0;-5.023,7.0173,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.2827,7.4538,0;-1.2785,7.3621,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-6.0188,6.9256,0;-6.4373,6.0173,0;-1.175,5.2141,0;-6.5961,7.7421,0;.5569,5.1938,0;3.2141,7.5563,0;-.4217,10.9656,0;2.5755,6.1916,0;-1.7481,10.2382,0;2.351,8.7948,0;.8692,10.1787,0;1.0751,6.0653,0;-1.7827,8.7229,0;-3.1477,5.8843,0;-3.3861,8.4736,0;-4.6458,5.7452,0;-4.8845,8.3368,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-1.3243,7.86,0;-1.2326,6.8642,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;

Duplicates CHEMBL109313_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t0.sdf

Formula	C₂₉H₃₀N₂O₄
MW	470.57
InChIKey	DEZGOPRIDWWAEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	5.8757
PSA	79.2
MR	140.553
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.24779
PM7_Total_Energy_ev	-5516.92364
PM7_Electronic_Energy_ev	-54902.32927
PM7_Dipole_Debye	7.41524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	439.83
PM7_COSMO_Volue_cubic_ang	576.39
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	3.16519793814433
OPENEYE_Name	2-(azepan-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate
SMILES	c1ccc2c(c1)-c3ccccc3C2(C(=O)OCCN4CCCCCC4)Cc5ccc(cc5)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)CC1(C(=O)OCCN2CCCCCC2)c2ccccc2c2c1cccc2
InChI	1/C29H30N2O4/c32-28(35-20-19-30-17-7-1-2-8-18-30)29(21-22-13-15-23(16-14-22)31(33)34)26-11-5-3-9-24(26)25-10-4-6-12-27(25)29/h3-6,9-16H,1-2,7-8,17-21H2
InChI_3D	1S/C29H31N2O4/c32-28(35-20-19-30-17-7-1-2-8-18-30)29(21-22-13-15-23(16-14-22)31(33)34)26-11-5-3-9-24(26)25-10-4-6-12-27(25)29/h3-6,9-16H,1-2,7-8,17-21H2,(H,33,34)
AuxInfo	1/0/N:20,21,1,2,3,4,22,23,5,6,7,8,9,10,11,12,24,25,28,29,27,17,18,13,14,15,16,19,26,30,31,33,32,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(24,25)(26,27)(33,34)/CRV:31.5/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;s10;d5;d6s13;d7s13;d8s14;s9d10;s11d12;;;s20;s20;s21;s22;s23;s15s16s19;s17s26;;s28;s24s25s28;s18;s31;d19;d31;s19s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;/rC:2.716,7.5136,0;-.4332,10.4657,0;2.2897,6.6018,0;-1.3208,9.9785,0;2.1399,8.3415,0;.4306,9.9387,0;1.2875,6.518,0;-1.3447,8.9641,0;-3.4369,6.2921,0;-3.596,8.0198,0;-4.4379,6.2,0;-4.597,7.9277,0;1.1404,8.2502,0;.4089,8.932,0;.7142,7.3384,0;-.4787,8.4446,0;-3.0211,7.2016,0;-5.023,7.0173,0;-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.2827,7.4538,0;-1.2785,7.3621,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-6.0188,6.9256,0;-6.4373,6.0173,0;-1.175,5.2141,0;-6.5961,7.7421,0;.5569,5.1938,0;3.2141,7.5563,0;-.4217,10.9656,0;2.5755,6.1916,0;-1.7481,10.2382,0;2.351,8.7948,0;.8692,10.1787,0;1.0751,6.0653,0;-1.7827,8.7229,0;-3.1477,5.8843,0;-3.3861,8.4736,0;-4.6458,5.7452,0;-4.8845,8.3368,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-1.3243,7.86,0;-1.2326,6.8642,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;
Duplicates	CHEMBL109313_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t0.sdf