CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108752_p0_t0 (9373)

Formula C₂₁H₂₈N₄O₃

MW 384.48

InChIKey KSHUFMRAANETOX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.2719

PSA 74.24

MR 118.601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.44009

PM7_Total_Energy_ev -4587.98406

PM7_Electronic_Energy_ev -36259.30117

PM7_Dipole_Debye 13.08581

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 418.11

PM7_COSMO_Volue_cubic_ang 461.98

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.790146233078281

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-5,10-dihydro-3~{H}-imidazo[2,1-b]quinazolin-8-yl)oxy]butanamide

SMILES c1cc(cc2c1CN3C(=NC(=O)C3)N2)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)NC1=NC(=O)CN1C2

InChI 1/C21H28N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-10-9-15-13-25-14-19(26)23-21(25)22-18(15)12-17/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)/f/h22H

InChI_3D 1S/C21H28N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-10-9-15-13-25-14-19(26)23-21(25)22-18(15)12-17/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)

AuxInfo 1/1/N:18,12,13,14,20,15,16,19,1,2,21,3,10,11,4,17,6,5,7,9,8,23,22,25,24,26,27,28/E:(3,4)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s20;s7d8;s5s8;s8s10s11;s9s17s18;d7;d9;s6s21;s1;s2;s3;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,.5078,0;;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;0,-1.0057,0;5.0234,-.5047,0;3.4722,-1.0081,0;-.8596,-5.5069,0;2.6012,.5067,0;4.4313,.3108,0;-5.2204,-5.4911,0;-4.5772,-6.2569,0;-4.8843,-4.5493,0;-3.5879,-6.079,0;-3.895,-4.3714,0;-3.2417,-5.1353,0;-1.7235,-7.0082,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;2.6037,-1.5046,0;3.4726,-.0003,0;-1.7249,-6.0082,0;6.0234,-.505,0;.0071,-6.0057,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.2787,.8888,0;2.9227,.8897,0;4.2281,.7676,0;4.8644,.5607,0;-5.6545,-5.243,0;-5.5409,-5.8749,0;-5.0099,-6.5075,0;-4.4051,-6.7263,0;-4.8865,-4.0493,0;-5.3771,-4.4651,0;-3.5872,-6.579,0;-3.0955,-6.1661,0;-3.4638,-4.1182,0;-4.0685,-3.9024,0;-2.9224,-4.7506,0;-2.2235,-7.0089,0;-1.2235,-7.0074,0;-1.7228,-7.5082,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6029,-2.0046,0;

Duplicates CHEMBL108752_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108752_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108752_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108752_p0_t0.sdf

Formula	C₂₁H₂₈N₄O₃
MW	384.48
InChIKey	KSHUFMRAANETOX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.2719
PSA	74.24
MR	118.601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.44009
PM7_Total_Energy_ev	-4587.98406
PM7_Electronic_Energy_ev	-36259.30117
PM7_Dipole_Debye	13.08581
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	418.11
PM7_COSMO_Volue_cubic_ang	461.98
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.790146233078281
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-5,10-dihydro-3~{H}-imidazo[2,1-b]quinazolin-8-yl)oxy]butanamide
SMILES	c1cc(cc2c1CN3C(=NC(=O)C3)N2)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)NC1=NC(=O)CN1C2
InChI	1/C21H28N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-10-9-15-13-25-14-19(26)23-21(25)22-18(15)12-17/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)/f/h22H
InChI_3D	1S/C21H28N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-10-9-15-13-25-14-19(26)23-21(25)22-18(15)12-17/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)
AuxInfo	1/1/N:18,12,13,14,20,15,16,19,1,2,21,3,10,11,4,17,6,5,7,9,8,23,22,25,24,26,27,28/E:(3,4)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s20;s7d8;s5s8;s8s10s11;s9s17s18;d7;d9;s6s21;s1;s2;s3;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,.5078,0;;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;0,-1.0057,0;5.0234,-.5047,0;3.4722,-1.0081,0;-.8596,-5.5069,0;2.6012,.5067,0;4.4313,.3108,0;-5.2204,-5.4911,0;-4.5772,-6.2569,0;-4.8843,-4.5493,0;-3.5879,-6.079,0;-3.895,-4.3714,0;-3.2417,-5.1353,0;-1.7235,-7.0082,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;2.6037,-1.5046,0;3.4726,-.0003,0;-1.7249,-6.0082,0;6.0234,-.505,0;.0071,-6.0057,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.2787,.8888,0;2.9227,.8897,0;4.2281,.7676,0;4.8644,.5607,0;-5.6545,-5.243,0;-5.5409,-5.8749,0;-5.0099,-6.5075,0;-4.4051,-6.7263,0;-4.8865,-4.0493,0;-5.3771,-4.4651,0;-3.5872,-6.579,0;-3.0955,-6.1661,0;-3.4638,-4.1182,0;-4.0685,-3.9024,0;-2.9224,-4.7506,0;-2.2235,-7.0089,0;-1.2235,-7.0074,0;-1.7228,-7.5082,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6029,-2.0046,0;
Duplicates	CHEMBL108752_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108752_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108752_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108752_p0_t0.sdf