CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111146_p7 (12103)

Formula C₂₉H₂₇N₄O₂

MW 463.56

InChIKey CVZLVFZJEFTBFX-GKEPMSJSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 8

Number_Bonds 69

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 5.1527

PSA 75.09

MR 147.971

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.08951

PM7_Total_Energy_ev -5254.29892

PM7_Electronic_Energy_ev -49977.40082

PM7_Dipole_Debye 25.99378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.093

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 449.15

PM7_COSMO_Volue_cubic_ang 535.47

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 10.093

PM7_Energy_Gap_ev 6.263

PM7_Global_Hardness_ev 3.1315

PM7_Global_Softness_ev 0.3193357815743254

PM7_Chemical_Potential_ev -6.9615

PM7_Electronigativity_ev 6.9615

PM7_Back_Donation_Energy_ev -0.782875

PM7_Electrophilicity_ev 7.737902323167811

OPENEYE_Name 7-(piperidin-1-ium-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione

SMILES c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)C[NH+]8CCCCC8)C(=O)NC4=O

Canonical_SMILES O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)C[NH+]1CCCCC1

InChI 1/C29H26N4O2/c34-28-23-21-18-10-9-16(15-32-11-2-1-3-12-32)14-20(18)30-25(21)27-22(24(23)29(35)31-28)19-8-4-6-17-7-5-13-33(27)26(17)19/h4,6,8-10,14,30H,1-3,5,7,11-13,15H2,(H,31,34,35)/p+1/fC29H27N4O2/h31-32H/q+1

InChI_3D 1S/C29H26N4O2/c34-28-23-21-18-10-9-16(15-32-11-2-1-3-12-32)14-20(18)30-25(21)27-22(24(23)29(35)31-28)19-8-4-6-17-7-5-13-33(27)26(17)19/h4,6,8-10,14,30H,1-3,5,7,11-13,15H2,(H,31,34,35)/p+1

AuxInfo 1/1/N:23,24,25,1,22,4,21,2,5,3,27,28,26,6,29,14,13,8,7,15,10,9,12,11,17,16,18,20,19,30,32,33,31,35,34/E:(2,3)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;s7;s8;d9;d10s11;d4;s5d6;s6d8;d7s13;s10;s9d17;s11;s12;s13;s21;;s23;s23;s22;s24;s25;s14;s15s17;s16s18s26;s19s20;s27s28s29;d19;d20;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:-8.0904,8.2854,0;-7.0909,8.2524,0;-2.0759,5.8187,0;-8.6186,7.4363,0;-1.4316,5.0539,0;-2.7563,3.938,0;-6.6197,7.3704,0;-3.0604,5.6431,0;-5.6489,7.1304,0;-3.8496,6.2572,0;-4.821,7.6912,0;-3.9213,7.2546,0;-8.1474,6.5543,0;-1.7718,4.1135,0;-3.4006,4.7027,0;-7.1479,6.5213,0;-4.6775,5.6964,0;-5.5772,6.133,0;-4.6838,8.6818,0;-3.2281,7.9753,0;-8.4726,5.4054,0;-7.8283,4.6406,0;;-.8675,.4975,0;.8675,.4975,0;-6.8438,4.8162,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-4.4,4.7357,0;-6.5036,5.7566,0;-3.6993,8.8574,0;0,2.0104,0;-5.4045,9.375,0;-2.2376,7.8381,0;-8.326,8.7264,0;-6.8268,8.677,0;-1.9058,6.2889,0;-9.1183,7.4528,0;-.9394,5.1417,0;-2.9264,3.4678,0;-8.7932,5.0217,0;-8.9061,5.6545,0;-7.6563,4.1711,0;-8.2608,4.3898,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.3512,4.7303,0;-6.8428,4.3162,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.7071,4.3411,0;-3.481,9.3072,0;.3221,2.3928,0;

Duplicates CHEMBL111146_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p7.sdf

Formula	C₂₉H₂₇N₄O₂
MW	463.56
InChIKey	CVZLVFZJEFTBFX-GKEPMSJSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	8
Number_Bonds	69
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	5.1527
PSA	75.09
MR	147.971
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.08951
PM7_Total_Energy_ev	-5254.29892
PM7_Electronic_Energy_ev	-49977.40082
PM7_Dipole_Debye	25.99378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.093
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	449.15
PM7_COSMO_Volue_cubic_ang	535.47
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	10.093
PM7_Energy_Gap_ev	6.263
PM7_Global_Hardness_ev	3.1315
PM7_Global_Softness_ev	0.3193357815743254
PM7_Chemical_Potential_ev	-6.9615
PM7_Electronigativity_ev	6.9615
PM7_Back_Donation_Energy_ev	-0.782875
PM7_Electrophilicity_ev	7.737902323167811
OPENEYE_Name	7-(piperidin-1-ium-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18(26),19,21-nonaene-13,15-dione
SMILES	c1cc2c3c4c(c5c6ccc(cc6[nH]c5c3n7c2c(c1)CCC7)C[NH+]8CCCCC8)C(=O)NC4=O
Canonical_SMILES	O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)C[NH+]1CCCCC1
InChI	1/C29H26N4O2/c34-28-23-21-18-10-9-16(15-32-11-2-1-3-12-32)14-20(18)30-25(21)27-22(24(23)29(35)31-28)19-8-4-6-17-7-5-13-33(27)26(17)19/h4,6,8-10,14,30H,1-3,5,7,11-13,15H2,(H,31,34,35)/p+1/fC29H27N4O2/h31-32H/q+1
InChI_3D	1S/C29H26N4O2/c34-28-23-21-18-10-9-16(15-32-11-2-1-3-12-32)14-20(18)30-25(21)27-22(24(23)29(35)31-28)19-8-4-6-17-7-5-13-33(27)26(17)19/h4,6,8-10,14,30H,1-3,5,7,11-13,15H2,(H,31,34,35)/p+1
AuxInfo	1/1/N:23,24,25,1,22,4,21,2,5,3,27,28,26,6,29,14,13,8,7,15,10,9,12,11,17,16,18,20,19,30,32,33,31,35,34/E:(2,3)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;s3;s7;s8;d9;d10s11;d4;s5d6;s6d8;d7s13;s10;s9d17;s11;s12;s13;s21;;s23;s23;s22;s24;s25;s14;s15s17;s16s18s26;s19s20;s27s28s29;d19;d20;s1;s2;s3;s4;s5;s6;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:-8.0904,8.2854,0;-7.0909,8.2524,0;-2.0759,5.8187,0;-8.6186,7.4363,0;-1.4316,5.0539,0;-2.7563,3.938,0;-6.6197,7.3704,0;-3.0604,5.6431,0;-5.6489,7.1304,0;-3.8496,6.2572,0;-4.821,7.6912,0;-3.9213,7.2546,0;-8.1474,6.5543,0;-1.7718,4.1135,0;-3.4006,4.7027,0;-7.1479,6.5213,0;-4.6775,5.6964,0;-5.5772,6.133,0;-4.6838,8.6818,0;-3.2281,7.9753,0;-8.4726,5.4054,0;-7.8283,4.6406,0;;-.8675,.4975,0;.8675,.4975,0;-6.8438,4.8162,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-4.4,4.7357,0;-6.5036,5.7566,0;-3.6993,8.8574,0;0,2.0104,0;-5.4045,9.375,0;-2.2376,7.8381,0;-8.326,8.7264,0;-6.8268,8.677,0;-1.9058,6.2889,0;-9.1183,7.4528,0;-.9394,5.1417,0;-2.9264,3.4678,0;-8.7932,5.0217,0;-8.9061,5.6545,0;-7.6563,4.1711,0;-8.2608,4.3898,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-6.3512,4.7303,0;-6.8428,4.3162,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.7071,4.3411,0;-3.481,9.3072,0;.3221,2.3928,0;
Duplicates	CHEMBL111146_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p7.sdf