CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195917_p7 (2538664)

Formula C₃₀H₃₂N₃O₂

MW 466.6

InChIKey CHMNOFZULVPALK-DVESJVCMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

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 1

XLogP3 0

XLogP 5.63

logP 5.3537

PSA 46.01

MR 148.55

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.53102

PM7_Total_Energy_ev -5256.62408

PM7_Electronic_Energy_ev -48081.7166

PM7_Dipole_Debye 11.94525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.477

PM7_LUMO_Energy_ev -3.233

PM7_COSMO_Area_square_ang 499.67

PM7_COSMO_Volue_cubic_ang 582.57

PM7_Electron_Affinity_ev 3.233

PM7_Ionization_Energy_ev 10.477

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -6.855

PM7_Electronigativity_ev 6.855

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 6.486889149641082

OPENEYE_Name (1~{S},8~{R},9~{S})-~{N}-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-6-aza-1-azoniabicyclo[6.2.0]decane-6-carboxamide

SMILES C(#Cc1ccc(cc1)C2C[NH+]3C2CN(CCCC3)C(=O)Nc4ccc(cc4)OC)c5ccccc5

Canonical_SMILES COc1ccc(cc1)NC(=O)N1CCCC[N@@H+]2[C@@H](C1)[C@H](C2)c1ccc(cc1)C#Cc1ccccc1

InChI 1/C30H31N3O2/c1-35-27-17-15-26(16-18-27)31-30(34)33-20-6-5-19-32-21-28(29(32)22-33)25-13-11-24(12-14-25)10-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,28-29H,5-6,19-22H2,1H3,(H,31,34)/p+1/fC30H32N3O2/h31-32H/q+1

InChI_3D 1S/C30H31N3O2/c1-35-27-17-15-26(16-18-27)31-30(34)33-20-6-5-19-32-21-28(29(32)22-33)25-13-11-24(12-14-25)10-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,28-29H,5-6,19-22H2,1H3,(H,31,34)/p+1/t28-,29+/m1/s1

AuxInfo 1/1/N:30,3,4,5,23,22,6,7,1,2,8,9,10,11,12,13,14,15,25,24,26,27,16,17,18,19,20,28,29,21,33,32,31,34,35/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;;;d12;s13;s1d6s7;s2s8d9;s10d11;s12d13;s14d15;;;s22;s22;s23;;;s18s26;s27s28;;s21s24s27;s25s26s29;s19s21;d21;s20s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s33;s32;/rC:9.2006,-.9386,0;8.2006,-.9492,0;12.2108,-.9066,0;11.7226,-1.7793,0;11.7041,-.0444,0;10.7174,-1.79,0;10.699,-.0551,0;6.7124,-1.8326,0;6.694,-.0977,0;5.7073,-1.8433,0;5.6888,-.1084,0;1.1395,-5.1421,0;-.4601,-4.4703,0;.7503,-6.0689,0;-.8494,-5.397,0;10.2005,-.928,0;7.2007,-.9599,0;5.1904,-.9813,0;.5324,-4.3475,0;-.2461,-6.2011,0;.3148,-2.6292,0;;.7122,.707,0;-.0051,-1,0;1.7122,.707,0;3.4298,.0056,0;1.7222,-1.7172,0;3.4405,-.9999,0;2.435,-1.0106,0;-.0285,-7.9194,0;.702,-1.7072,0;2.4243,-.0051,0;.9196,-3.4255,0;-.6773,-2.7548,0;-.6334,-7.123,0;12.7108,-.9013,0;11.9778,-2.2093,0;11.9501,.3909,0;10.4733,-2.2264,0;10.4456,.376,0;6.9677,-2.2626,0;6.94,.3376,0;5.4632,-2.2797,0;5.4355,.3227,0;1.6355,-5.0786,0;-.762,-4.0716,0;1.0539,-6.4662,0;-1.3456,-5.4584,0;-.4836,-.1272,0;-.2482,.434,0;.2798,.9581,0;.8422,1.1898,0;-.2559,-1.4326,0;-.4876,-.8689,0;1.5828,1.19,0;2.1452,.957,0;3.4245,.5056,0;3.9298,.0109,0;2.1537,-1.9699,0;1.5889,-2.1991,0;3.4458,-1.4999,0;1.9725,-.8207,0;.3696,-7.617,0;-.4267,-8.2218,0;.2739,-8.3176,0;1.4156,-3.3627,0;2.7816,-.3549,0;

Duplicates CHEMBL5195917_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195917_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195917_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195917_p7.sdf

Formula	C₃₀H₃₂N₃O₂
MW	466.6
InChIKey	CHMNOFZULVPALK-DVESJVCMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
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	1
XLogP3	0
XLogP	5.63
logP	5.3537
PSA	46.01
MR	148.55
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.53102
PM7_Total_Energy_ev	-5256.62408
PM7_Electronic_Energy_ev	-48081.7166
PM7_Dipole_Debye	11.94525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.477
PM7_LUMO_Energy_ev	-3.233
PM7_COSMO_Area_square_ang	499.67
PM7_COSMO_Volue_cubic_ang	582.57
PM7_Electron_Affinity_ev	3.233
PM7_Ionization_Energy_ev	10.477
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-6.855
PM7_Electronigativity_ev	6.855
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	6.486889149641082
OPENEYE_Name	(1~{S},8~{R},9~{S})-~{N}-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-6-aza-1-azoniabicyclo[6.2.0]decane-6-carboxamide
SMILES	C(#Cc1ccc(cc1)C2C[NH+]3C2CN(CCCC3)C(=O)Nc4ccc(cc4)OC)c5ccccc5
Canonical_SMILES	COc1ccc(cc1)NC(=O)N1CCCC[N@@H+]2[C@@H](C1)[C@H](C2)c1ccc(cc1)C#Cc1ccccc1
InChI	1/C30H31N3O2/c1-35-27-17-15-26(16-18-27)31-30(34)33-20-6-5-19-32-21-28(29(32)22-33)25-13-11-24(12-14-25)10-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,28-29H,5-6,19-22H2,1H3,(H,31,34)/p+1/fC30H32N3O2/h31-32H/q+1
InChI_3D	1S/C30H31N3O2/c1-35-27-17-15-26(16-18-27)31-30(34)33-20-6-5-19-32-21-28(29(32)22-33)25-13-11-24(12-14-25)10-9-23-7-3-2-4-8-23/h2-4,7-8,11-18,28-29H,5-6,19-22H2,1H3,(H,31,34)/p+1/t28-,29+/m1/s1
AuxInfo	1/1/N:30,3,4,5,23,22,6,7,1,2,8,9,10,11,12,13,14,15,25,24,26,27,16,17,18,19,20,28,29,21,33,32,31,34,35/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;;;d12;s13;s1d6s7;s2s8d9;s10d11;s12d13;s14d15;;;s22;s22;s23;;;s18s26;s27s28;;s21s24s27;s25s26s29;s19s21;d21;s20s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s33;s32;/rC:9.2006,-.9386,0;8.2006,-.9492,0;12.2108,-.9066,0;11.7226,-1.7793,0;11.7041,-.0444,0;10.7174,-1.79,0;10.699,-.0551,0;6.7124,-1.8326,0;6.694,-.0977,0;5.7073,-1.8433,0;5.6888,-.1084,0;1.1395,-5.1421,0;-.4601,-4.4703,0;.7503,-6.0689,0;-.8494,-5.397,0;10.2005,-.928,0;7.2007,-.9599,0;5.1904,-.9813,0;.5324,-4.3475,0;-.2461,-6.2011,0;.3148,-2.6292,0;;.7122,.707,0;-.0051,-1,0;1.7122,.707,0;3.4298,.0056,0;1.7222,-1.7172,0;3.4405,-.9999,0;2.435,-1.0106,0;-.0285,-7.9194,0;.702,-1.7072,0;2.4243,-.0051,0;.9196,-3.4255,0;-.6773,-2.7548,0;-.6334,-7.123,0;12.7108,-.9013,0;11.9778,-2.2093,0;11.9501,.3909,0;10.4733,-2.2264,0;10.4456,.376,0;6.9677,-2.2626,0;6.94,.3376,0;5.4632,-2.2797,0;5.4355,.3227,0;1.6355,-5.0786,0;-.762,-4.0716,0;1.0539,-6.4662,0;-1.3456,-5.4584,0;-.4836,-.1272,0;-.2482,.434,0;.2798,.9581,0;.8422,1.1898,0;-.2559,-1.4326,0;-.4876,-.8689,0;1.5828,1.19,0;2.1452,.957,0;3.4245,.5056,0;3.9298,.0109,0;2.1537,-1.9699,0;1.5889,-2.1991,0;3.4458,-1.4999,0;1.9725,-.8207,0;.3696,-7.617,0;-.4267,-8.2218,0;.2739,-8.3176,0;1.4156,-3.3627,0;2.7816,-.3549,0;
Duplicates	CHEMBL5195917_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195917_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195917_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195917_p7.sdf