CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111146_p0 (12102)

Formula C₂₉H₂₆N₄O₂

MW 462.55

InChIKey CVZLVFZJEFTBFX-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 8

Number_Bonds 68

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 4.9385

PSA 73.89

MR 147.008

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.96453

PM7_Total_Energy_ev -5246.75665

PM7_Electronic_Energy_ev -49536.63185

PM7_Dipole_Debye 7.65141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.011

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 448.15

PM7_COSMO_Volue_cubic_ang 533.85

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 8.011

PM7_Energy_Gap_ev 6.699

PM7_Global_Hardness_ev 3.3495

PM7_Global_Softness_ev 0.29855202268995373

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -0.837375

PM7_Electrophilicity_ev 3.2437053664726077

OPENEYE_Name 7-(1-piperidylmethyl)-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)CN8CCCCC8)C(=O)NC4=O

Canonical_SMILES O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)CN1CCCCC1

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)/f/h31H

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)

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:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.1444,11.2719,0;-1.4013,10.6028,0;.866,5.5104,0;-3.0955,10.9629,0;.866,4.5104,0;-.866,4.5104,0;-1.6092,9.6247,0;0,6.0104,0;-1.0214,8.8156,0;-.2079,6.9885,0;-.0269,8.7111,0;.3799,7.7976,0;-3.3034,9.9848,0;0,4.0104,0;-.866,5.5104,0;-2.5602,9.3156,0;-1.2024,7.0931,0;-1.6092,8.0066,0;.7163,9.3802,0;1.3744,7.9021,0;-4.2923,9.3156,0;-4.2923,8.3156,0;;-.8675,.4975,0;.8675,.4975,0;-3.4263,7.8156,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-1.6092,6.1795,0;-2.5602,8.3156,0;1.5823,8.8802,0;0,2.0104,0;.6117,10.3748,0;2.0435,7.1589,0;-2.0405,11.761,0;-.9257,10.7573,0;1.299,5.7604,0;-3.467,11.2975,0;1.299,4.2604,0;-1.299,4.2604,0;-4.7847,9.2288,0;-4.4633,9.7855,0;-4.4633,7.8458,0;-4.7847,8.4025,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.1049,7.4326,0;-3.7476,7.4326,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-2.0982,6.0756,0;2.0391,9.0836,0;

Duplicates CHEMBL111146_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p0.sdf

Formula	C₂₉H₂₆N₄O₂
MW	462.55
InChIKey	CVZLVFZJEFTBFX-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	8
Number_Bonds	68
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	4.9385
PSA	73.89
MR	147.008
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.96453
PM7_Total_Energy_ev	-5246.75665
PM7_Electronic_Energy_ev	-49536.63185
PM7_Dipole_Debye	7.65141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.011
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	448.15
PM7_COSMO_Volue_cubic_ang	533.85
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	8.011
PM7_Energy_Gap_ev	6.699
PM7_Global_Hardness_ev	3.3495
PM7_Global_Softness_ev	0.29855202268995373
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-0.837375
PM7_Electrophilicity_ev	3.2437053664726077
OPENEYE_Name	7-(1-piperidylmethyl)-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)CN8CCCCC8)C(=O)NC4=O
Canonical_SMILES	O=c1[nH]c(=O)c2c1c1c3ccc(cc3[nH]c1c1c2c2cccc3c2n1CCC3)CN1CCCCC1
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)/f/h31H
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)
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:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.1444,11.2719,0;-1.4013,10.6028,0;.866,5.5104,0;-3.0955,10.9629,0;.866,4.5104,0;-.866,4.5104,0;-1.6092,9.6247,0;0,6.0104,0;-1.0214,8.8156,0;-.2079,6.9885,0;-.0269,8.7111,0;.3799,7.7976,0;-3.3034,9.9848,0;0,4.0104,0;-.866,5.5104,0;-2.5602,9.3156,0;-1.2024,7.0931,0;-1.6092,8.0066,0;.7163,9.3802,0;1.3744,7.9021,0;-4.2923,9.3156,0;-4.2923,8.3156,0;;-.8675,.4975,0;.8675,.4975,0;-3.4263,7.8156,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-1.6092,6.1795,0;-2.5602,8.3156,0;1.5823,8.8802,0;0,2.0104,0;.6117,10.3748,0;2.0435,7.1589,0;-2.0405,11.761,0;-.9257,10.7573,0;1.299,5.7604,0;-3.467,11.2975,0;1.299,4.2604,0;-1.299,4.2604,0;-4.7847,9.2288,0;-4.4633,9.7855,0;-4.4633,7.8458,0;-4.7847,8.4025,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.1049,7.4326,0;-3.7476,7.4326,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,3.0104,0;-.5,3.0104,0;-2.0982,6.0756,0;2.0391,9.0836,0;
Duplicates	CHEMBL111146_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111146_p0.sdf