CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105669_p7 (5883)

Formula C₂₄H₃₀N₃O₃

MW 408.52

InChIKey DCSHODGQAYSURK-VHVZNPTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.16668

PSA 67

MR 125.459

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.70249

PM7_Total_Energy_ev -4790.44219

PM7_Electronic_Energy_ev -41123.02272

PM7_Dipole_Debye 19.46272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.66

PM7_LUMO_Energy_ev -3.822

PM7_COSMO_Area_square_ang 449.73

PM7_COSMO_Volue_cubic_ang 525.14

PM7_Electron_Affinity_ev 3.822

PM7_Ionization_Energy_ev 11.66

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -7.741

PM7_Electronigativity_ev 7.741

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 7.645200433784129

OPENEYE_Name ethyl 4-[3-[4-(4-cyano-2-methyl-phenyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate

SMILES C(#N)c1ccc(c(c1)C)c2ccc(cc2)OCCC[NH+]3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CC[NH+](CC1)CCCOc1ccc(cc1)c1ccc(cc1C)C#N

InChI 1/C24H29N3O3/c1-3-29-24(28)27-14-12-26(13-15-27)11-4-16-30-22-8-6-21(7-9-22)23-10-5-20(18-25)17-19(23)2/h5-10,17H,3-4,11-16H2,1-2H3/p+1/fC24H30N3O3/h26H/q+1

InChI_3D 1S/C24H29N3O3/c1-3-29-24(28)27-14-12-26(13-15-27)11-4-16-30-22-8-6-21(7-9-22)23-10-5-20(18-25)17-19(23)2/h5-10,17H,3-4,11-16H2,1-2H3/p+1

AuxInfo 1/1/N:20,19,23,21,2,4,5,6,7,3,22,17,18,15,16,24,8,1,12,9,10,13,11,14,25,27,26,28,30,29/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s1s2d8;s4d5;s3s10;s8d11;s6d7;;;;s15;s16;s12;;;s21;s20;s21;t1;s14s15s16;s17s18s22;d14;s13s24;s14s23;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:-9.8354,3.7691,0;-8.203,3.1879,0;-7.2185,3.3635,0;-4.5144,3.8503,0;-4.819,5.5583,0;-3.5248,4.0267,0;-3.8294,5.7348,0;-8.5126,4.8952,0;-8.8518,3.949,0;-5.1565,4.617,0;-6.8793,4.3098,0;-7.5246,5.0804,0;-3.1773,4.9699,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.1872,6.0218,0;1.7334,-3.9976,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;-10.8191,3.5892,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;-8.3717,2.7172,0;-6.8958,2.9816,0;-4.6852,3.3803,0;-5.1417,5.9403,0;-3.2038,3.6434,0;-3.6607,6.2055,0;-8.8369,5.2757,0;-.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;-6.7165,5.853,0;-7.6579,6.1905,0;-7.0185,6.4924,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.1662,4.7027,0;-1.931,4.0585,0;1.1895,1.895,0;

Duplicates CHEMBL105669_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p7.sdf

Formula	C₂₄H₃₀N₃O₃
MW	408.52
InChIKey	DCSHODGQAYSURK-VHVZNPTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.16668
PSA	67
MR	125.459
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.70249
PM7_Total_Energy_ev	-4790.44219
PM7_Electronic_Energy_ev	-41123.02272
PM7_Dipole_Debye	19.46272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.66
PM7_LUMO_Energy_ev	-3.822
PM7_COSMO_Area_square_ang	449.73
PM7_COSMO_Volue_cubic_ang	525.14
PM7_Electron_Affinity_ev	3.822
PM7_Ionization_Energy_ev	11.66
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-7.741
PM7_Electronigativity_ev	7.741
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	7.645200433784129
OPENEYE_Name	ethyl 4-[3-[4-(4-cyano-2-methyl-phenyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILES	C(#N)c1ccc(c(c1)C)c2ccc(cc2)OCCC[NH+]3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CC[NH+](CC1)CCCOc1ccc(cc1)c1ccc(cc1C)C#N
InChI	1/C24H29N3O3/c1-3-29-24(28)27-14-12-26(13-15-27)11-4-16-30-22-8-6-21(7-9-22)23-10-5-20(18-25)17-19(23)2/h5-10,17H,3-4,11-16H2,1-2H3/p+1/fC24H30N3O3/h26H/q+1
InChI_3D	1S/C24H29N3O3/c1-3-29-24(28)27-14-12-26(13-15-27)11-4-16-30-22-8-6-21(7-9-22)23-10-5-20(18-25)17-19(23)2/h5-10,17H,3-4,11-16H2,1-2H3/p+1
AuxInfo	1/1/N:20,19,23,21,2,4,5,6,7,3,22,17,18,15,16,24,8,1,12,9,10,13,11,14,25,27,26,28,30,29/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s1s2d8;s4d5;s3s10;s8d11;s6d7;;;;s15;s16;s12;;;s21;s20;s21;t1;s14s15s16;s17s18s22;d14;s13s24;s14s23;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:-9.8354,3.7691,0;-8.203,3.1879,0;-7.2185,3.3635,0;-4.5144,3.8503,0;-4.819,5.5583,0;-3.5248,4.0267,0;-3.8294,5.7348,0;-8.5126,4.8952,0;-8.8518,3.949,0;-5.1565,4.617,0;-6.8793,4.3098,0;-7.5246,5.0804,0;-3.1773,4.9699,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.1872,6.0218,0;1.7334,-3.9976,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;-10.8191,3.5892,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;-8.3717,2.7172,0;-6.8958,2.9816,0;-4.6852,3.3803,0;-5.1417,5.9403,0;-3.2038,3.6434,0;-3.6607,6.2055,0;-8.8369,5.2757,0;-.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;-6.7165,5.853,0;-7.6579,6.1905,0;-7.0185,6.4924,0;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.1662,4.7027,0;-1.931,4.0585,0;1.1895,1.895,0;
Duplicates	CHEMBL105669_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p7.sdf