CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110349_p7 (11182)

Formula C₂₇H₃₀N₃O

MW 412.55

InChIKey GGKGPBLSDOYJJD-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 173.52929

PM7_Total_Energy_ev -4568.53809

PM7_Electronic_Energy_ev -43265.06356

PM7_Dipole_Debye 11.7138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.907

PM7_LUMO_Energy_ev -3.171

PM7_COSMO_Area_square_ang 430.44

PM7_COSMO_Volue_cubic_ang 522.05

PM7_Electron_Affinity_ev 3.171

PM7_Ionization_Energy_ev 10.907

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -7.039

PM7_Electronigativity_ev 7.039

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 6.404798474663909

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

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCNC(=O)c3cccc-4c3Cc5c4cccc5

Canonical_SMILES O=C(c1cccc2c1Cc1c2cccc1)NCCC[NH+]1CCN(CC1)c1ccccc1

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

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

AuxInfo 1/1/N:1,4,5,3,2,6,25,10,11,12,7,8,9,27,26,23,24,21,22,20,16,18,13,14,15,17,19,30,29,28,31/E:(2,3)(9,10)(16,17)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;s6;s3;s4;d5;d7;s8s13;d9;d10s13;d14s15;d11s12;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;-3.1923,10.0004,0;-2.2148,9.7605,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-5.4723,6.3353,0;-3.8917,9.2738,0;-5.1242,7.2853,0;-4.8211,5.5599,0;-1.9368,8.794,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-3.6068,8.3114,0;-4.1326,7.4607,0;-3.8216,5.7347,0;-2.6294,8.0715,0;-3.4812,6.6854,0;.8674,-1.4976,0;-3.1773,4.9699,0;-2.5478,7.0713,0;;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;-3.3314,10.4807,0;-1.8683,10.121,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-5.9648,6.2489,0;-4.3774,9.3922,0;-5.4453,7.6686,0;-4.9923,5.0902,0;-1.4513,8.6741,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-2.0563,7.1632,0;-2.4056,6.5919,0;-.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 CHEMBL110349_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p7.sdf

Formula	C₂₇H₃₀N₃O
MW	412.55
InChIKey	GGKGPBLSDOYJJD-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	173.52929
PM7_Total_Energy_ev	-4568.53809
PM7_Electronic_Energy_ev	-43265.06356
PM7_Dipole_Debye	11.7138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.907
PM7_LUMO_Energy_ev	-3.171
PM7_COSMO_Area_square_ang	430.44
PM7_COSMO_Volue_cubic_ang	522.05
PM7_Electron_Affinity_ev	3.171
PM7_Ionization_Energy_ev	10.907
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-7.039
PM7_Electronigativity_ev	7.039
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	6.404798474663909
OPENEYE_Name	~{N}-[3-(4-phenylpiperazin-1-ium-1-yl)propyl]-9~{H}-fluorene-1-carboxamide
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCNC(=O)c3cccc-4c3Cc5c4cccc5
Canonical_SMILES	O=C(c1cccc2c1Cc1c2cccc1)NCCC[NH+]1CCN(CC1)c1ccccc1
InChI	1/C27H29N3O/c31-27(25-13-6-12-24-23-11-5-4-8-21(23)20-26(24)25)28-14-7-15-29-16-18-30(19-17-29)22-9-2-1-3-10-22/h1-6,8-13H,7,14-20H2,(H,28,31)/p+1/fC27H30N3O/h28-29H/q+1
InChI_3D	1S/C27H29N3O/c31-27(25-13-6-12-24-23-11-5-4-8-21(23)20-26(24)25)28-14-7-15-29-16-18-30(19-17-29)22-9-2-1-3-10-22/h1-6,8-13H,7,14-20H2,(H,28,31)/p+1
AuxInfo	1/1/N:1,4,5,3,2,6,25,10,11,12,7,8,9,27,26,23,24,21,22,20,16,18,13,14,15,17,19,30,29,28,31/E:(2,3)(9,10)(16,17)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;d6;s6;s3;s4;d5;d7;s8s13;d9;d10s13;d14s15;d11s12;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;-3.1923,10.0004,0;-2.2148,9.7605,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-5.4723,6.3353,0;-3.8917,9.2738,0;-5.1242,7.2853,0;-4.8211,5.5599,0;-1.9368,8.794,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-3.6068,8.3114,0;-4.1326,7.4607,0;-3.8216,5.7347,0;-2.6294,8.0715,0;-3.4812,6.6854,0;.8674,-1.4976,0;-3.1773,4.9699,0;-2.5478,7.0713,0;;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;-3.3314,10.4807,0;-1.8683,10.121,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-5.9648,6.2489,0;-4.3774,9.3922,0;-5.4453,7.6686,0;-4.9923,5.0902,0;-1.4513,8.6741,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-2.0563,7.1632,0;-2.4056,6.5919,0;-.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	CHEMBL110349_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110349_p7.sdf