CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110365_p7 (11202)

Formula C₂₉H₃₄N₃O₂

MW 456.61

InChIKey ZZFIFEVVRSMBSF-CECJPWOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.2066

PSA 46.01

MR 145.542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.31509

PM7_Total_Energy_ev -5163.4452

PM7_Electronic_Energy_ev -50898.03696

PM7_Dipole_Debye 12.40978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.827

PM7_LUMO_Energy_ev -3.082

PM7_COSMO_Area_square_ang 460.24

PM7_COSMO_Volue_cubic_ang 581.16

PM7_Electron_Affinity_ev 3.082

PM7_Ionization_Energy_ev 10.827

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -6.9545

PM7_Electronigativity_ev 6.9545

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 6.244683053582957

OPENEYE_Name ~{N}-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]-9~{H}-fluorene-2-carboxamide

SMILES c1ccc2c(c1)-c3ccc(cc3C2)C(=O)NCCCC[NH+]4CCN(CC4)c5ccccc5OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CCCCNC(=O)c1ccc2c(c1)Cc1c2cccc1

InChI 1/C29H33N3O2/c1-34-28-11-5-4-10-27(28)32-18-16-31(17-19-32)15-7-6-14-30-29(33)23-12-13-26-24(21-23)20-22-8-2-3-9-25(22)26/h2-5,8-13,21H,6-7,14-20H2,1H3,(H,30,33)/p+1/fC29H34N3O2/h30-31H/q+1

InChI_3D 1S/C29H33N3O2/c1-34-28-11-5-4-10-27(28)32-18-16-31(17-19-32)15-7-6-14-30-29(33)23-12-13-26-24(21-23)20-22-8-2-3-9-25(22)26/h2-5,8-13,21H,6-7,14-20H2,1H3,(H,30,33)/p+1

AuxInfo 1/1/N:25,2,1,3,4,27,26,8,5,9,10,7,6,29,28,23,24,21,22,20,11,15,14,16,12,13,17,18,19,32,31,30,33,34/E:(16,17)(18,19)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;s2;s3;s4;;d5;s6s12;s7d11;d8s12;s11d13;d9;d10s17;s14;s15s16;;;s21;s22;;;s26;s26;s27;s17s21s22;s23s24s28;s19s29;d19;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s31;/rC:-7.5057,10.123,0;-6.811,10.8513,0;1.7395,-2.9977,0;.8763,-3.5027,0;-7.2238,9.1547,0;-6.1131,7.0957,0;-5.4625,6.3208,0;-5.8343,10.6111,0;1.7394,-1.9976,0;.0043,-3.0027,0;-4.1197,7.4533,0;-6.2474,8.9225,0;-5.7715,8.043,0;-4.4658,6.4995,0;-5.5526,9.6508,0;-4.7748,8.2219,0;.8674,-1.4976,0;-.0046,-1.9976,0;-3.8216,5.7347,0;-4.6446,9.2235,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-2.8371,5.9102,0;-4.1618,4.7943,0;-.8721,-1.5002,0;-7.9915,10.2415,0;-6.951,11.3313,0;2.1732,-3.2464,0;.8785,-4.0027,0;-7.5684,8.7924,0;-6.6053,7.0081,0;-5.6328,5.8507,0;-5.4887,10.9724,0;2.172,-1.747,0;-.4272,-3.2553,0;-3.6277,7.5423,0;-4.4796,9.6955,0;-4.1581,9.1081,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-1.8104,5.4676,0;-2.667,6.3804,0;1.1895,1.895,0;

Duplicates CHEMBL110365_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p7.sdf

Formula	C₂₉H₃₄N₃O₂
MW	456.61
InChIKey	ZZFIFEVVRSMBSF-CECJPWOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.2066
PSA	46.01
MR	145.542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.31509
PM7_Total_Energy_ev	-5163.4452
PM7_Electronic_Energy_ev	-50898.03696
PM7_Dipole_Debye	12.40978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.827
PM7_LUMO_Energy_ev	-3.082
PM7_COSMO_Area_square_ang	460.24
PM7_COSMO_Volue_cubic_ang	581.16
PM7_Electron_Affinity_ev	3.082
PM7_Ionization_Energy_ev	10.827
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-6.9545
PM7_Electronigativity_ev	6.9545
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	6.244683053582957
OPENEYE_Name	~{N}-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]-9~{H}-fluorene-2-carboxamide
SMILES	c1ccc2c(c1)-c3ccc(cc3C2)C(=O)NCCCC[NH+]4CCN(CC4)c5ccccc5OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CCCCNC(=O)c1ccc2c(c1)Cc1c2cccc1
InChI	1/C29H33N3O2/c1-34-28-11-5-4-10-27(28)32-18-16-31(17-19-32)15-7-6-14-30-29(33)23-12-13-26-24(21-23)20-22-8-2-3-9-25(22)26/h2-5,8-13,21H,6-7,14-20H2,1H3,(H,30,33)/p+1/fC29H34N3O2/h30-31H/q+1
InChI_3D	1S/C29H33N3O2/c1-34-28-11-5-4-10-27(28)32-18-16-31(17-19-32)15-7-6-14-30-29(33)23-12-13-26-24(21-23)20-22-8-2-3-9-25(22)26/h2-5,8-13,21H,6-7,14-20H2,1H3,(H,30,33)/p+1
AuxInfo	1/1/N:25,2,1,3,4,27,26,8,5,9,10,7,6,29,28,23,24,21,22,20,11,15,14,16,12,13,17,18,19,32,31,30,33,34/E:(16,17)(18,19)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;s2;s3;s4;;d5;s6s12;s7d11;d8s12;s11d13;d9;d10s17;s14;s15s16;;;s21;s22;;;s26;s26;s27;s17s21s22;s23s24s28;s19s29;d19;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s31;/rC:-7.5057,10.123,0;-6.811,10.8513,0;1.7395,-2.9977,0;.8763,-3.5027,0;-7.2238,9.1547,0;-6.1131,7.0957,0;-5.4625,6.3208,0;-5.8343,10.6111,0;1.7394,-1.9976,0;.0043,-3.0027,0;-4.1197,7.4533,0;-6.2474,8.9225,0;-5.7715,8.043,0;-4.4658,6.4995,0;-5.5526,9.6508,0;-4.7748,8.2219,0;.8674,-1.4976,0;-.0046,-1.9976,0;-3.8216,5.7347,0;-4.6446,9.2235,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-2.8371,5.9102,0;-4.1618,4.7943,0;-.8721,-1.5002,0;-7.9915,10.2415,0;-6.951,11.3313,0;2.1732,-3.2464,0;.8785,-4.0027,0;-7.5684,8.7924,0;-6.6053,7.0081,0;-5.6328,5.8507,0;-5.4887,10.9724,0;2.172,-1.747,0;-.4272,-3.2553,0;-3.6277,7.5423,0;-4.4796,9.6955,0;-4.1581,9.1081,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.931,4.0585,0;-1.1662,4.7027,0;.1223,3.1731,0;-.6425,2.5289,0;-2.5752,4.8233,0;-1.8104,5.4676,0;-2.667,6.3804,0;1.1895,1.895,0;
Duplicates	CHEMBL110365_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110365_p7.sdf