CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109313_p0_t1 (9994)

Formula C₂₉H₃₁N₂O₄

MW 471.57

InChIKey DEZGOPRIDWWAEB-ZKLFFTEDNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 6.1985

PSA 76.56

MR 143.096

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.99876

PM7_Total_Energy_ev -5524.50997

PM7_Electronic_Energy_ev -56093.89489

PM7_Dipole_Debye 24.1516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.697

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 421.09

PM7_COSMO_Volue_cubic_ang 578.51

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 11.697

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -7.6635

PM7_Electronigativity_ev 7.6635

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 7.280182502789141

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

SMILES c1ccc2c(c1)-c3ccccc3C2(C(=O)OCC[NH+]4CCCCCC4)Cc5ccc(cc5)N(=O)=O

Canonical_SMILES O=N(=O)c1ccc(cc1)CC1(C(=O)OCC[NH+]2CCCCCC2)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/p+1/fC29H31N2O4/h30H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:20,21,1,2,3,4,22,23,5,6,7,8,9,10,11,12,24,25,28,29,27,17,18,13,14,15,16,19,26,31,30,32,33,34,35/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)/F:m/E:m/CRV:31.5/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;s10;d5;d6s13;d7s13;d8s14;s9d10;s11d12;;;s20;s20;s21;s22;s23;s15s16s19;s17s26;;s28;s18;s24s25s28;d19;d30;d30;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;s31;/rC:-1.5368,8.314,0;-5.8393,8.661,0;-1.3021,7.3353,0;-6.23,7.7269,0;-2.5032,8.6027,0;-4.8354,8.787,0;-2.0338,6.6453,0;-5.6167,6.9186,0;-5.5884,3.525,0;-6.7893,4.7772,0;-6.3139,2.8293,0;-7.5148,4.0815,0;-3.2281,7.9085,0;-4.2251,7.986,0;-2.9934,6.9297,0;-4.6157,7.0517,0;-5.8298,4.4955,0;-7.2808,3.104,0;-2.7707,5.0174,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-3.845,6.3989,0;-4.5667,5.7068,0;-.5524,3.5755,0;-1.1663,4.3649,0;-8.0025,2.4118,0;.5218,2.194,0;-3.1475,4.0911,0;-7.764,1.4407,0;-8.9628,2.6908,0;-1.7801,5.1543,0;-1.1737,8.6578,0;-6.1418,9.0591,0;-.8229,7.1925,0;-6.726,7.6638,0;-2.6205,9.0887,0;-4.6418,9.248,0;-1.9179,6.1589,0;-5.8089,6.457,0;-5.108,3.3862,0;-6.9079,5.263,0;-6.1932,2.3441,0;-7.9945,4.2224,0;.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;-4.9128,6.0676,0;-4.2206,5.3459,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;

Duplicates CHEMBL109313_p0_t1;CHEMBL109313_p7_t0;CHEMBL109313_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t1.sdf

Formula	C₂₉H₃₁N₂O₄
MW	471.57
InChIKey	DEZGOPRIDWWAEB-ZKLFFTEDNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	6.1985
PSA	76.56
MR	143.096
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.99876
PM7_Total_Energy_ev	-5524.50997
PM7_Electronic_Energy_ev	-56093.89489
PM7_Dipole_Debye	24.1516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.697
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	421.09
PM7_COSMO_Volue_cubic_ang	578.51
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	11.697
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-7.6635
PM7_Electronigativity_ev	7.6635
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	7.280182502789141
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl 9-[(4-nitrophenyl)methyl]fluorene-9-carboxylate
SMILES	c1ccc2c(c1)-c3ccccc3C2(C(=O)OCC[NH+]4CCCCCC4)Cc5ccc(cc5)N(=O)=O
Canonical_SMILES	O=N(=O)c1ccc(cc1)CC1(C(=O)OCC[NH+]2CCCCCC2)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/p+1/fC29H31N2O4/h30H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:20,21,1,2,3,4,22,23,5,6,7,8,9,10,11,12,24,25,28,29,27,17,18,13,14,15,16,19,26,31,30,32,33,34,35/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)/F:m/E:m/CRV:31.5/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;s10;d5;d6s13;d7s13;d8s14;s9d10;s11d12;;;s20;s20;s21;s22;s23;s15s16s19;s17s26;;s28;s18;s24s25s28;d19;d30;d30;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;s31;/rC:-1.5368,8.314,0;-5.8393,8.661,0;-1.3021,7.3353,0;-6.23,7.7269,0;-2.5032,8.6027,0;-4.8354,8.787,0;-2.0338,6.6453,0;-5.6167,6.9186,0;-5.5884,3.525,0;-6.7893,4.7772,0;-6.3139,2.8293,0;-7.5148,4.0815,0;-3.2281,7.9085,0;-4.2251,7.986,0;-2.9934,6.9297,0;-4.6157,7.0517,0;-5.8298,4.4955,0;-7.2808,3.104,0;-2.7707,5.0174,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-3.845,6.3989,0;-4.5667,5.7068,0;-.5524,3.5755,0;-1.1663,4.3649,0;-8.0025,2.4118,0;.5218,2.194,0;-3.1475,4.0911,0;-7.764,1.4407,0;-8.9628,2.6908,0;-1.7801,5.1543,0;-1.1737,8.6578,0;-6.1418,9.0591,0;-.8229,7.1925,0;-6.726,7.6638,0;-2.6205,9.0887,0;-4.6418,9.248,0;-1.9179,6.1589,0;-5.8089,6.457,0;-5.108,3.3862,0;-6.9079,5.263,0;-6.1932,2.3441,0;-7.9945,4.2224,0;.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;-4.9128,6.0676,0;-4.2206,5.3459,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;
Duplicates	CHEMBL109313_p0_t1;CHEMBL109313_p7_t0;CHEMBL109313_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109313_p0_t1.sdf