CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192075_p0 (2534443)

Formula C₂₂H₂₆N₄O

MW 362.47

InChIKey OPVOLKGGPICQEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.591

PSA 66.74

MR 105.141

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.6351

PM7_Total_Energy_ev -4091.79161

PM7_Electronic_Energy_ev -35328.51627

PM7_Dipole_Debye 1.14221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.241

PM7_COSMO_Area_square_ang 377.73

PM7_COSMO_Volue_cubic_ang 443.12

PM7_Electron_Affinity_ev 0.241

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.2851282523318606

OPENEYE_Name ~{N}-[[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine

SMILES c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)CNC45CC6CC(C4)CC(C6)C5

Canonical_SMILES c1ccc2c(c1)c(c[nH]2)Cc1noc(n1)CN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C22H26N4O/c1-2-4-19-18(3-1)17(12-23-19)8-20-25-21(27-26-20)13-24-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,23-24H,5-11,13H2

InChI_3D 1S/C22H26N4O/c1-2-4-19-18(3-1)17(12-23-19)8-20-25-21(27-26-20)13-24-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,23-24H,5-11,13H2/t14-,15+,16-,22-

AuxInfo 1/0/N:1,2,3,4,11,12,13,21,14,15,16,5,22,17,18,19,7,6,8,9,10,20,25,26,23,24,27/E:(5,6,7)(9,10,11)(14,15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;s11s12s14;s11s13s15;s12s13s16;s14s15s16;s7s9;s10;s9d10;d9;s5s8;s20s22;s10s24;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s22;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;4.2631,-3.523,0;3.7368,-8.5844,0;5.7804,-8.8398,0;5.5618,-8.162,0;4.9027,-7.2466,0;4.7267,-6.6954,0;6.6569,-6.9158,0;4.8194,-8.3698,0;4.651,-7.7491,0;6.5658,-7.9939,0;5.7028,-6.4367,0;3.0028,-1.2636,0;5.0731,-4.1095,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;5.883,-4.696,0;3.3131,-3.8365,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.6639,-9.079,0;3.2953,-8.3497,0;6.1783,-9.1426,0;5.518,-9.2654,0;5.7981,-8.6027,0;5.2202,-8.5272,0;4.4142,-7.353,0;4.6617,-6.8086,0;4.227,-6.7147,0;4.6525,-6.201,0;6.8229,-6.4442,0;7.1458,-7.0207,0;4.7548,-8.8657,0;4.201,-7.5312,0;7.023,-8.1961,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3663,-3.7045,0;4.7798,-4.5144,0;2.8483,1.7924,0;6.3394,-4.4919,0;

Duplicates CHEMBL5192075_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p0.sdf

Formula	C₂₂H₂₆N₄O
MW	362.47
InChIKey	OPVOLKGGPICQEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.591
PSA	66.74
MR	105.141
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.6351
PM7_Total_Energy_ev	-4091.79161
PM7_Electronic_Energy_ev	-35328.51627
PM7_Dipole_Debye	1.14221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.241
PM7_COSMO_Area_square_ang	377.73
PM7_COSMO_Volue_cubic_ang	443.12
PM7_Electron_Affinity_ev	0.241
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.2851282523318606
OPENEYE_Name	~{N}-[[3-(1~{H}-indol-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine
SMILES	c1ccc2c(c1)c(c[nH]2)Cc3nc(on3)CNC45CC6CC(C4)CC(C6)C5
Canonical_SMILES	c1ccc2c(c1)c(c[nH]2)Cc1noc(n1)CN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C22H26N4O/c1-2-4-19-18(3-1)17(12-23-19)8-20-25-21(27-26-20)13-24-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,23-24H,5-11,13H2
InChI_3D	1S/C22H26N4O/c1-2-4-19-18(3-1)17(12-23-19)8-20-25-21(27-26-20)13-24-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,12,14-16,23-24H,5-11,13H2/t14-,15+,16-,22-
AuxInfo	1/0/N:1,2,3,4,11,12,13,21,14,15,16,5,22,17,18,19,7,6,8,9,10,20,25,26,23,24,27/E:(5,6,7)(9,10,11)(14,15,16)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;s11s12s14;s11s13s15;s12s13s16;s14s15s16;s7s9;s10;s9d10;d9;s5s8;s20s22;s10s24;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s22;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;4.2631,-3.523,0;3.7368,-8.5844,0;5.7804,-8.8398,0;5.5618,-8.162,0;4.9027,-7.2466,0;4.7267,-6.6954,0;6.6569,-6.9158,0;4.8194,-8.3698,0;4.651,-7.7491,0;6.5658,-7.9939,0;5.7028,-6.4367,0;3.0028,-1.2636,0;5.0731,-4.1095,0;4.2646,-2.523,0;2.722,-3.0242,0;2.6938,1.3169,0;5.883,-4.696,0;3.3131,-3.8365,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.6639,-9.079,0;3.2953,-8.3497,0;6.1783,-9.1426,0;5.518,-9.2654,0;5.7981,-8.6027,0;5.2202,-8.5272,0;4.4142,-7.353,0;4.6617,-6.8086,0;4.227,-6.7147,0;4.6525,-6.201,0;6.8229,-6.4442,0;7.1458,-7.0207,0;4.7548,-8.8657,0;4.201,-7.5312,0;7.023,-8.1961,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3663,-3.7045,0;4.7798,-4.5144,0;2.8483,1.7924,0;6.3394,-4.4919,0;
Duplicates	CHEMBL5192075_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192075_p0.sdf