CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190478 (2532709)

Formula C₂₆H₃₂N₆O₂

MW 460.58

InChIKey GJPMYQOFOSNPBE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.621

PSA 85.05

MR 134.689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.61487

PM7_Total_Energy_ev -5332.68379

PM7_Electronic_Energy_ev -49611.92039

PM7_Dipole_Debye 3.3331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 478.34

PM7_COSMO_Volue_cubic_ang 567.22

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.297424057115315

OPENEYE_Name 1-methyl-~{N}-[[1-(3-phenyl-6,7,8,9-tetrahydro-5~{H}-imidazo[1,5-a]azepine-1-carbonyl)-4-piperidyl]methyl]pyrazole-4-carboxamide

SMILES c1ccc(cc1)c2nc(c3n2CCCCC3)C(=O)N4CCC(CC4)CNC(=O)c5cnn(c5)C

Canonical_SMILES Cn1ncc(c1)C(=O)NCC1CCN(CC1)C(=O)c1nc(n2c1CCCCC2)c1ccccc1

InChI 1/C26H32N6O2/c1-30-18-21(17-28-30)25(33)27-16-19-11-14-31(15-12-19)26(34)23-22-10-6-3-7-13-32(22)24(29-23)20-8-4-2-5-9-20/h2,4-5,8-9,17-19H,3,6-7,10-16H2,1H3,(H,27,33)/f/h27H

InChI_3D 1S/C26H32N6O2/c1-30-18-21(17-28-30)25(33)27-16-19-11-14-31(15-12-19)26(34)23-22-10-6-3-7-13-32(22)24(29-23)20-8-4-2-5-9-20/h2,4-5,8-9,17-19H,3,6-7,10-16H2,1H3,(H,27,33)

AuxInfo 1/1/N:25,1,17,2,3,16,18,4,5,15,19,20,21,22,23,26,6,7,24,8,9,11,10,12,13,14,32,27,28,29,31,30,33,34/E:(4,5)(8,9)(11,12)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;;d10;s8;s9;s10;s11;s15;s16;s17;;;s18;s19;s20;s19s20;;s24;d6;s10d12;s7s25s27;s11s12s21;s14s22s23;s13s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s32;/rC:4.1024,3.6724,0;4.7701,2.9279,0;3.1226,3.4721,0;4.4548,1.9734,0;2.8074,2.5176,0;10.6548,-.1024,0;9.9047,1.3308,0;3.4718,1.7634,0;9.7581,.3401,0;3.15,-.8066,0;2.1989,-.4923,0;3.1582,.8139,0;8.8723,-.1241,0;3.4543,-1.7592,0;1.4131,-1.1217,0;.434,-.9043,0;;.4318,.9084,0;5.725,-3.1416,0;6.0942,-1.4463,0;1.4123,1.1345,0;4.7428,-2.9277,0;5.112,-1.2324,0;6.3957,-2.3998,0;11.3355,2.3961,0;7.9457,-1.5875,0;11.3574,.6097,0;3.7428,.0008,0;10.8919,1.4999,0;2.2003,.5077,0;4.4314,-1.972,0;8.8315,-1.1233,0;8.0275,.4109,0;2.7814,-2.499,0;4.2592,4.1472,0;5.2595,3.0302,0;2.7904,3.8458,0;4.7887,1.6012,0;2.3175,2.4175,0;10.7378,-.5955,0;9.5471,1.6803,0;1.8051,-1.4321,0;1.1983,-1.5732,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;6.1482,-3.4078,0;5.5358,-3.6044,0;6.1146,-.9467,0;6.5898,-1.3802,0;1.1945,1.5846,0;1.8027,1.4469,0;4.7239,-3.4273,0;4.2476,-2.9967,0;4.6904,-.9637,0;5.3026,-.7701,0;6.7019,-2.7951,0;11.7836,2.1743,0;10.8874,2.6179,0;11.5573,2.8442,0;7.7136,-1.1446,0;8.1778,-2.0303,0;9.2539,-1.3908,0;

Duplicates CHEMBL5190478

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190478.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190478.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190478.sdf

Formula	C₂₆H₃₂N₆O₂
MW	460.58
InChIKey	GJPMYQOFOSNPBE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.621
PSA	85.05
MR	134.689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.61487
PM7_Total_Energy_ev	-5332.68379
PM7_Electronic_Energy_ev	-49611.92039
PM7_Dipole_Debye	3.3331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	478.34
PM7_COSMO_Volue_cubic_ang	567.22
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.297424057115315
OPENEYE_Name	1-methyl-~{N}-[[1-(3-phenyl-6,7,8,9-tetrahydro-5~{H}-imidazo[1,5-a]azepine-1-carbonyl)-4-piperidyl]methyl]pyrazole-4-carboxamide
SMILES	c1ccc(cc1)c2nc(c3n2CCCCC3)C(=O)N4CCC(CC4)CNC(=O)c5cnn(c5)C
Canonical_SMILES	Cn1ncc(c1)C(=O)NCC1CCN(CC1)C(=O)c1nc(n2c1CCCCC2)c1ccccc1
InChI	1/C26H32N6O2/c1-30-18-21(17-28-30)25(33)27-16-19-11-14-31(15-12-19)26(34)23-22-10-6-3-7-13-32(22)24(29-23)20-8-4-2-5-9-20/h2,4-5,8-9,17-19H,3,6-7,10-16H2,1H3,(H,27,33)/f/h27H
InChI_3D	1S/C26H32N6O2/c1-30-18-21(17-28-30)25(33)27-16-19-11-14-31(15-12-19)26(34)23-22-10-6-3-7-13-32(22)24(29-23)20-8-4-2-5-9-20/h2,4-5,8-9,17-19H,3,6-7,10-16H2,1H3,(H,27,33)
AuxInfo	1/1/N:25,1,17,2,3,16,18,4,5,15,19,20,21,22,23,26,6,7,24,8,9,11,10,12,13,14,32,27,28,29,31,30,33,34/E:(4,5)(8,9)(11,12)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;;d10;s8;s9;s10;s11;s15;s16;s17;;;s18;s19;s20;s19s20;;s24;d6;s10d12;s7s25s27;s11s12s21;s14s22s23;s13s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s32;/rC:4.1024,3.6724,0;4.7701,2.9279,0;3.1226,3.4721,0;4.4548,1.9734,0;2.8074,2.5176,0;10.6548,-.1024,0;9.9047,1.3308,0;3.4718,1.7634,0;9.7581,.3401,0;3.15,-.8066,0;2.1989,-.4923,0;3.1582,.8139,0;8.8723,-.1241,0;3.4543,-1.7592,0;1.4131,-1.1217,0;.434,-.9043,0;;.4318,.9084,0;5.725,-3.1416,0;6.0942,-1.4463,0;1.4123,1.1345,0;4.7428,-2.9277,0;5.112,-1.2324,0;6.3957,-2.3998,0;11.3355,2.3961,0;7.9457,-1.5875,0;11.3574,.6097,0;3.7428,.0008,0;10.8919,1.4999,0;2.2003,.5077,0;4.4314,-1.972,0;8.8315,-1.1233,0;8.0275,.4109,0;2.7814,-2.499,0;4.2592,4.1472,0;5.2595,3.0302,0;2.7904,3.8458,0;4.7887,1.6012,0;2.3175,2.4175,0;10.7378,-.5955,0;9.5471,1.6803,0;1.8051,-1.4321,0;1.1983,-1.5732,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;6.1482,-3.4078,0;5.5358,-3.6044,0;6.1146,-.9467,0;6.5898,-1.3802,0;1.1945,1.5846,0;1.8027,1.4469,0;4.7239,-3.4273,0;4.2476,-2.9967,0;4.6904,-.9637,0;5.3026,-.7701,0;6.7019,-2.7951,0;11.7836,2.1743,0;10.8874,2.6179,0;11.5573,2.8442,0;7.7136,-1.1446,0;8.1778,-2.0303,0;9.2539,-1.3908,0;
Duplicates	CHEMBL5190478
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190478.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190478.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190478.sdf