CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108973_p0 (9606)

Formula C₂₁H₃₀N₄O₂

MW 370.49

InChIKey RTACMDBYFAZBMP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.7453

PSA 57.17

MR 118.401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.21006

PM7_Total_Energy_ev -4319.65129

PM7_Electronic_Energy_ev -34780.45761

PM7_Dipole_Debye 1.40421

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.683

PM7_LUMO_Energy_ev 0.29

PM7_COSMO_Area_square_ang 413.3

PM7_COSMO_Volue_cubic_ang 455.98

PM7_Electron_Affinity_ev -0.29

PM7_Ionization_Energy_ev 7.683

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -3.6965

PM7_Electronigativity_ev 3.6965

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 1.7137980998369498

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-4-(1,2,3,5-tetrahydroimidazo[2,1-b]quinazolin-7-yloxy)butanamide

SMILES c1cc(cc2c1N=C3NCCN3C2)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)CN1C(=N2)NCC1

InChI 1/C21H30N4O2/c1-24(17-6-3-2-4-7-17)20(26)8-5-13-27-18-9-10-19-16(14-18)15-25-12-11-22-21(25)23-19/h9-10,14,17H,2-8,11-13,15H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H30N4O2/c1-24(17-6-3-2-4-7-17)20(26)8-5-13-27-18-9-10-19-16(14-18)15-25-12-11-22-21(25)23-19/h9-10,14,17H,2-8,11-13,15H2,1H3,(H,22,23)

AuxInfo 1/1/N:18,10,11,12,20,13,14,19,2,1,15,16,21,3,9,4,17,6,5,8,7,23,22,25,24,26,27/E:(3,4)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4;;s10;s10;s11;s12;;s15;s13s14;;s8;s19;s20;s5d7;s7s15;s7s9s16;s8s17s18;d8;s6s21;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;5.0234,.501,0;4.4313,1.3165,0;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;-4.3229,-1.5068,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-4.7053,1.6572,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;

Duplicates CHEMBL108973_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p0.sdf

Formula	C₂₁H₃₀N₄O₂
MW	370.49
InChIKey	RTACMDBYFAZBMP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.7453
PSA	57.17
MR	118.401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.21006
PM7_Total_Energy_ev	-4319.65129
PM7_Electronic_Energy_ev	-34780.45761
PM7_Dipole_Debye	1.40421
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.683
PM7_LUMO_Energy_ev	0.29
PM7_COSMO_Area_square_ang	413.3
PM7_COSMO_Volue_cubic_ang	455.98
PM7_Electron_Affinity_ev	-0.29
PM7_Ionization_Energy_ev	7.683
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-3.6965
PM7_Electronigativity_ev	3.6965
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	1.7137980998369498
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-(1,2,3,5-tetrahydroimidazo[2,1-b]quinazolin-7-yloxy)butanamide
SMILES	c1cc(cc2c1N=C3NCCN3C2)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)CN1C(=N2)NCC1
InChI	1/C21H30N4O2/c1-24(17-6-3-2-4-7-17)20(26)8-5-13-27-18-9-10-19-16(14-18)15-25-12-11-22-21(25)23-19/h9-10,14,17H,2-8,11-13,15H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H30N4O2/c1-24(17-6-3-2-4-7-17)20(26)8-5-13-27-18-9-10-19-16(14-18)15-25-12-11-22-21(25)23-19/h9-10,14,17H,2-8,11-13,15H2,1H3,(H,22,23)
AuxInfo	1/1/N:18,10,11,12,20,13,14,19,2,1,15,16,21,3,9,4,17,6,5,8,7,23,22,25,24,26,27/E:(3,4)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4;;s10;s10;s11;s12;;s15;s13s14;;s8;s19;s20;s5d7;s7s15;s7s9s16;s8s17s18;d8;s6s21;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;5.0234,.501,0;4.4313,1.3165,0;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;-4.3229,-1.5068,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-4.7053,1.6572,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;
Duplicates	CHEMBL108973_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p0.sdf