CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108637_p7 (9257)

Formula C₂₇H₃₀N₃O

MW 412.55

InChIKey MPLFOTCUGHQPTL-RFUIFIIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.8079

PSA 36.78

MR 134.243

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.52497

PM7_Total_Energy_ev -4568.5866

PM7_Electronic_Energy_ev -41913.17076

PM7_Dipole_Debye 11.1799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.874

PM7_LUMO_Energy_ev -3.278

PM7_COSMO_Area_square_ang 438.29

PM7_COSMO_Volue_cubic_ang 519

PM7_Electron_Affinity_ev 3.278

PM7_Ionization_Energy_ev 10.874

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -7.076

PM7_Electronigativity_ev 7.076

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 6.591597682991048

OPENEYE_Name ~{N}-[3-(4-phenylpiperazin-1-ium-1-yl)propyl]-9~{H}-fluorene-2-carboxamide

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCNC(=O)c3ccc-4c(c3)Cc5c4cccc5

Canonical_SMILES O=C(c1ccc2c(c1)Cc1c2cccc1)NCCC[NH+]1CCN(CC1)c1ccccc1

InChI 1/C27H29N3O/c31-27(22-11-12-26-23(20-22)19-21-7-4-5-10-25(21)26)28-13-6-14-29-15-17-30(18-16-29)24-8-2-1-3-9-24/h1-5,7-12,20H,6,13-19H2,(H,28,31)/p+1/fC27H30N3O/h28-29H/q+1

InChI_3D 1S/C27H29N3O/c31-27(22-11-12-26-23(20-22)19-21-7-4-5-10-25(21)26)28-13-6-14-29-15-17-30(18-16-29)24-8-2-1-3-9-24/h1-5,7-12,20H,6,13-19H2,(H,28,31)/p+1

AuxInfo 1/1/N:1,4,5,3,2,25,9,10,11,6,8,7,27,26,23,24,21,22,20,12,16,15,17,18,13,14,19,30,29,28,31/E:(2,3)(8,9)(15,16)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;d7;s3;s4;d5;;d6;s7s13;s8d12;d9s13;s12d14;d10s11;s15;s16s17;;;s21;s22;;s25;s25;s18s21s22;s23s24s26;s19s27;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s29;/rC:.8674,-3.508,0;-6.8615,9.3582,0;-6.1667,10.0865,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-6.5795,8.3899,0;-5.4688,6.3309,0;-4.8182,5.556,0;-5.1901,9.8463,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-3.4754,6.6885,0;-5.6031,8.1577,0;-5.1272,7.2782,0;-3.8216,5.7347,0;-4.9083,8.8859,0;-4.1305,7.457,0;.8674,-1.4976,0;-3.1773,4.9699,0;-4.0003,8.4587,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-2.1928,5.1454,0;-3.5175,4.0295,0;.8674,-4.008,0;-7.3472,9.4767,0;-6.3068,10.5665,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-6.9241,8.0276,0;-5.9611,6.2433,0;-4.9885,5.0859,0;-4.8444,10.2076,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-2.9834,6.7775,0;-3.8353,8.9306,0;-3.5138,8.3433,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-2.0227,5.6156,0;1.1895,1.895,0;

Duplicates CHEMBL108637_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p7.sdf

Formula	C₂₇H₃₀N₃O
MW	412.55
InChIKey	MPLFOTCUGHQPTL-RFUIFIIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.8079
PSA	36.78
MR	134.243
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.52497
PM7_Total_Energy_ev	-4568.5866
PM7_Electronic_Energy_ev	-41913.17076
PM7_Dipole_Debye	11.1799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.874
PM7_LUMO_Energy_ev	-3.278
PM7_COSMO_Area_square_ang	438.29
PM7_COSMO_Volue_cubic_ang	519
PM7_Electron_Affinity_ev	3.278
PM7_Ionization_Energy_ev	10.874
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-7.076
PM7_Electronigativity_ev	7.076
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	6.591597682991048
OPENEYE_Name	~{N}-[3-(4-phenylpiperazin-1-ium-1-yl)propyl]-9~{H}-fluorene-2-carboxamide
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCNC(=O)c3ccc-4c(c3)Cc5c4cccc5
Canonical_SMILES	O=C(c1ccc2c(c1)Cc1c2cccc1)NCCC[NH+]1CCN(CC1)c1ccccc1
InChI	1/C27H29N3O/c31-27(22-11-12-26-23(20-22)19-21-7-4-5-10-25(21)26)28-13-6-14-29-15-17-30(18-16-29)24-8-2-1-3-9-24/h1-5,7-12,20H,6,13-19H2,(H,28,31)/p+1/fC27H30N3O/h28-29H/q+1
InChI_3D	1S/C27H29N3O/c31-27(22-11-12-26-23(20-22)19-21-7-4-5-10-25(21)26)28-13-6-14-29-15-17-30(18-16-29)24-8-2-1-3-9-24/h1-5,7-12,20H,6,13-19H2,(H,28,31)/p+1
AuxInfo	1/1/N:1,4,5,3,2,25,9,10,11,6,8,7,27,26,23,24,21,22,20,12,16,15,17,18,13,14,19,30,29,28,31/E:(2,3)(8,9)(15,16)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;d7;s3;s4;d5;;d6;s7s13;s8d12;d9s13;s12d14;d10s11;s15;s16s17;;;s21;s22;;s25;s25;s18s21s22;s23s24s26;s19s27;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s29;/rC:.8674,-3.508,0;-6.8615,9.3582,0;-6.1667,10.0865,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-6.5795,8.3899,0;-5.4688,6.3309,0;-4.8182,5.556,0;-5.1901,9.8463,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-3.4754,6.6885,0;-5.6031,8.1577,0;-5.1272,7.2782,0;-3.8216,5.7347,0;-4.9083,8.8859,0;-4.1305,7.457,0;.8674,-1.4976,0;-3.1773,4.9699,0;-4.0003,8.4587,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-2.1928,5.1454,0;-3.5175,4.0295,0;.8674,-4.008,0;-7.3472,9.4767,0;-6.3068,10.5665,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-6.9241,8.0276,0;-5.9611,6.2433,0;-4.9885,5.0859,0;-4.8444,10.2076,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-2.9834,6.7775,0;-3.8353,8.9306,0;-3.5138,8.3433,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;-2.0227,5.6156,0;1.1895,1.895,0;
Duplicates	CHEMBL108637_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108637_p7.sdf