CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195988_p7 (2538742)

Formula C₂₉H₂₈N₃O₂

MW 450.56

InChIKey STHWJUOYQHDEQD-HNQSIAJVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.2544

PSA 46.87

MR 143.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.98643

PM7_Total_Energy_ev -5081.20881

PM7_Electronic_Energy_ev -47051.80566

PM7_Dipole_Debye 15.31431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.051

PM7_LUMO_Energy_ev -3.935

PM7_COSMO_Area_square_ang 459.87

PM7_COSMO_Volue_cubic_ang 546.46

PM7_Electron_Affinity_ev 3.935

PM7_Ionization_Energy_ev 11.051

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -7.493

PM7_Electronigativity_ev 7.493

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 7.889973159078134

OPENEYE_Name 11-[3-(4-phenylpiperazin-1-ium-1-yl)propoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCOc3cc4ccnc-5c4c(c3)C(=O)c6c5cccc6

Canonical_SMILES O=C1c2ccccc2c2c3c1cc(OCCC[NH+]1CCN(CC1)c1ccccc1)cc3ccn2

InChI 1/C29H27N3O2/c33-29-25-10-5-4-9-24(25)28-27-21(11-12-30-28)19-23(20-26(27)29)34-18-6-13-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-5,7-12,19-20H,6,13-18H2/p+1/fC29H28N3O2/h31H/q+1

InChI_3D 1S/C29H27N3O2/c33-29-25-10-5-4-9-24(25)28-27-21(11-12-30-28)19-23(20-26(27)29)34-18-6-13-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-5,7-12,19-20H,6,13-18H2/p+1

AuxInfo 1/1/N:1,4,5,2,3,27,8,9,6,7,10,13,28,25,26,23,24,29,11,12,14,19,20,16,17,18,15,21,22,30,32,31,33,34/E:(2,3)(7,8)(14,15)(16,17)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;s10d11;s14;d6;d7s16;s12d15;d8s9;s11d12;s15s16;s17s18;;;s23;s24;;s27;s27;s13d21;s19s23s24;s25s26s28;d22;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:15.17,1.0869,0;.0014,1.0126,0;;14.5335,.3155,0;14.8256,2.0258,0;.8727,1.5179,0;.8749,-.5054,0;13.5427,.4848,0;13.8348,2.195,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;13.1883,1.4253,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;11.566,.8224,0;11.8581,2.5325,0;10.5752,.9917,0;10.8673,2.7017,0;7.8496,.5398,0;8.7119,1.0461,0;6.9872,.0335,0;2.604,2.5267,0;12.2025,1.5937,0;10.221,1.9321,0;2.6275,-1.4979,0;6.1249,-.4729,0;15.6628,1.0027,0;-.4317,1.2625,0;-.4332,-.2496,0;14.7077,-.1531,0;15.1455,2.41,0;.8712,2.0179,0;.876,-1.0054,0;13.2245,.0991,0;13.6626,2.6644,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;12.0008,.5756,0;11.398,.3515,0;11.8558,3.0325,0;12.3502,2.6211,0;10.5789,.4917,0;10.0837,.9003,0;10.4339,2.951,0;11.0367,3.1721,0;8.1027,.1086,0;7.5964,.9709,0;8.4588,1.4772,0;8.9651,.6149,0;7.2404,-.3977,0;6.734,.4646,0;9.8983,2.314,0;

Duplicates CHEMBL5195988_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p7.sdf

Formula	C₂₉H₂₈N₃O₂
MW	450.56
InChIKey	STHWJUOYQHDEQD-HNQSIAJVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.2544
PSA	46.87
MR	143.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.98643
PM7_Total_Energy_ev	-5081.20881
PM7_Electronic_Energy_ev	-47051.80566
PM7_Dipole_Debye	15.31431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.051
PM7_LUMO_Energy_ev	-3.935
PM7_COSMO_Area_square_ang	459.87
PM7_COSMO_Volue_cubic_ang	546.46
PM7_Electron_Affinity_ev	3.935
PM7_Ionization_Energy_ev	11.051
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-7.493
PM7_Electronigativity_ev	7.493
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	7.889973159078134
OPENEYE_Name	11-[3-(4-phenylpiperazin-1-ium-1-yl)propoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCOc3cc4ccnc-5c4c(c3)C(=O)c6c5cccc6
Canonical_SMILES	O=C1c2ccccc2c2c3c1cc(OCCC[NH+]1CCN(CC1)c1ccccc1)cc3ccn2
InChI	1/C29H27N3O2/c33-29-25-10-5-4-9-24(25)28-27-21(11-12-30-28)19-23(20-26(27)29)34-18-6-13-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-5,7-12,19-20H,6,13-18H2/p+1/fC29H28N3O2/h31H/q+1
InChI_3D	1S/C29H27N3O2/c33-29-25-10-5-4-9-24(25)28-27-21(11-12-30-28)19-23(20-26(27)29)34-18-6-13-31-14-16-32(17-15-31)22-7-2-1-3-8-22/h1-5,7-12,19-20H,6,13-18H2/p+1
AuxInfo	1/1/N:1,4,5,2,3,27,8,9,6,7,10,13,28,25,26,23,24,29,11,12,14,19,20,16,17,18,15,21,22,30,32,31,33,34/E:(2,3)(7,8)(14,15)(16,17)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;;d10;s10d11;s14;d6;d7s16;s12d15;d8s9;s11d12;s15s16;s17s18;;;s23;s24;;s27;s27;s13d21;s19s23s24;s25s26s28;d22;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:15.17,1.0869,0;.0014,1.0126,0;;14.5335,.3155,0;14.8256,2.0258,0;.8727,1.5179,0;.8749,-.5054,0;13.5427,.4848,0;13.8348,2.195,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;13.1883,1.4253,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;11.566,.8224,0;11.8581,2.5325,0;10.5752,.9917,0;10.8673,2.7017,0;7.8496,.5398,0;8.7119,1.0461,0;6.9872,.0335,0;2.604,2.5267,0;12.2025,1.5937,0;10.221,1.9321,0;2.6275,-1.4979,0;6.1249,-.4729,0;15.6628,1.0027,0;-.4317,1.2625,0;-.4332,-.2496,0;14.7077,-.1531,0;15.1455,2.41,0;.8712,2.0179,0;.876,-1.0054,0;13.2245,.0991,0;13.6626,2.6644,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;12.0008,.5756,0;11.398,.3515,0;11.8558,3.0325,0;12.3502,2.6211,0;10.5789,.4917,0;10.0837,.9003,0;10.4339,2.951,0;11.0367,3.1721,0;8.1027,.1086,0;7.5964,.9709,0;8.4588,1.4772,0;8.9651,.6149,0;7.2404,-.3977,0;6.734,.4646,0;9.8983,2.314,0;
Duplicates	CHEMBL5195988_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195988_p7.sdf