CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180499 (96319)

Formula C₂₃H₂₂N₄O

MW 370.45

InChIKey FMETVQKSDIOGPX-PECIQRARNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 6.1691

PSA 65.96

MR 112.26

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.50161

PM7_Total_Energy_ev -4161.22082

PM7_Electronic_Energy_ev -34705.87064

PM7_Dipole_Debye 2.46738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 387.49

PM7_COSMO_Volue_cubic_ang 447.69

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 2.301244960668633

OPENEYE_Name 7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5

Canonical_SMILES Nc1ncnc2c1c(cn2C1CCCC1)c1ccc(cc1)Oc1ccccc1

InChI 1/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)/f/h24H2

InChI_3D 1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)

AuxInfo 1/1/N:1,2,3,19,20,21,22,6,7,4,5,8,9,10,11,13,23,15,16,14,12,18,17,27,25,24,26,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d10s12s13;d6s7;s8d9;d12;s12;;s19;s19;s20;s21s22;d11s17;s11d18;s10s17s23;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s27;/rC:5.1495,5.3091,0;4.8432,4.3571,0;4.4825,6.0542,0;-.1304,2.4056,0;1.5196,1.8694,0;3.8599,4.1481,0;3.4992,5.8452,0;.1802,3.3616,0;1.8303,2.8254,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;3.183,4.8911,0;1.1622,3.5763,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;.5407,-3.2938,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.4712,4.5274,0;5.6385,5.413,0;5.1782,3.986,0;4.6377,6.5295,0;-.6194,2.3009,0;1.8536,1.4973,0;3.7068,3.6722,0;3.1658,6.2178,0;-.1554,3.7322,0;2.3197,2.9279,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;.9971,-3.0895,0;-2.2588,1.4469,0;-1.3928,1.4469,0;

Duplicates ChEBI180499

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180499.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180499.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180499.sdf

Formula	C₂₃H₂₂N₄O
MW	370.45
InChIKey	FMETVQKSDIOGPX-PECIQRARNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	6.1691
PSA	65.96
MR	112.26
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.50161
PM7_Total_Energy_ev	-4161.22082
PM7_Electronic_Energy_ev	-34705.87064
PM7_Dipole_Debye	2.46738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	387.49
PM7_COSMO_Volue_cubic_ang	447.69
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	2.301244960668633
OPENEYE_Name	7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
Canonical_SMILES	Nc1ncnc2c1c(cn2C1CCCC1)c1ccc(cc1)Oc1ccccc1
InChI	1/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)/f/h24H2
InChI_3D	1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
AuxInfo	1/1/N:1,2,3,19,20,21,22,6,7,4,5,8,9,10,11,13,23,15,16,14,12,18,17,27,25,24,26,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d10s12s13;d6s7;s8d9;d12;s12;;s19;s19;s20;s21s22;d11s17;s11d18;s10s17s23;s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s27;/rC:5.1495,5.3091,0;4.8432,4.3571,0;4.4825,6.0542,0;-.1304,2.4056,0;1.5196,1.8694,0;3.8599,4.1481,0;3.4992,5.8452,0;.1802,3.3616,0;1.8303,2.8254,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;3.183,4.8911,0;1.1622,3.5763,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.542,-4.4956,0;.3723,-4.9046,0;-.4379,-3.4997,0;1.0443,-4.158,0;.5407,-3.2938,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.4712,4.5274,0;5.6385,5.413,0;5.1782,3.986,0;4.6377,6.5295,0;-.6194,2.3009,0;1.8536,1.4973,0;3.7068,3.6722,0;3.1658,6.2178,0;-.1554,3.7322,0;2.3197,2.9279,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.697,-4.971,0;-1.0311,-4.3916,0;.7767,-5.1987,0;.1219,-5.3373,0;-.9379,-3.4995,0;-.4896,-3.0023,0;1.448,-3.863,0;1.3794,-4.5291,0;.9971,-3.0895,0;-2.2588,1.4469,0;-1.3928,1.4469,0;
Duplicates	ChEBI180499
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180499.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180499.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180499.sdf