CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108973_p7 (9607)

Formula C₂₁H₃₁N₄O₂

MW 371.5

InChIKey RTACMDBYFAZBMP-GKHZZSLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.9595

PSA 68.66

MR 119.363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.36745

PM7_Total_Energy_ev -4327.48018

PM7_Electronic_Energy_ev -35167.85977

PM7_Dipole_Debye 28.1112

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.581

PM7_LUMO_Energy_ev -3.912

PM7_COSMO_Area_square_ang 415.93

PM7_COSMO_Volue_cubic_ang 459.17

PM7_Electron_Affinity_ev 3.912

PM7_Ionization_Energy_ev 10.581

PM7_Energy_Gap_ev 6.669

PM7_Global_Hardness_ev 3.3345

PM7_Global_Softness_ev 0.299895036737142

PM7_Chemical_Potential_ev -7.2465

PM7_Electronigativity_ev 7.2465

PM7_Back_Donation_Energy_ev -0.833625

PM7_Electrophilicity_ev 7.874008434547909

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-4-(1,2,3,5-tetrahydroimidazo[2,1-b]quinazolin-10-ium-7-yloxy)butanamide

SMILES c1cc(cc2c1[NH+]=C3NCCN3C2)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)CN1C(=[NH]2)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)/p+1/fC21H31N4O2/h22-23H/q+1

InChI_3D 1S/C21H31N4O2/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/h9-10,14,17,22-23H,2-8,11-13,15H2,1H3

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:58nCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;2.6029,-.9989,0;

Duplicates CHEMBL108973_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p7.sdf

Formula	C₂₁H₃₁N₄O₂
MW	371.5
InChIKey	RTACMDBYFAZBMP-GKHZZSLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.9595
PSA	68.66
MR	119.363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.36745
PM7_Total_Energy_ev	-4327.48018
PM7_Electronic_Energy_ev	-35167.85977
PM7_Dipole_Debye	28.1112
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.581
PM7_LUMO_Energy_ev	-3.912
PM7_COSMO_Area_square_ang	415.93
PM7_COSMO_Volue_cubic_ang	459.17
PM7_Electron_Affinity_ev	3.912
PM7_Ionization_Energy_ev	10.581
PM7_Energy_Gap_ev	6.669
PM7_Global_Hardness_ev	3.3345
PM7_Global_Softness_ev	0.299895036737142
PM7_Chemical_Potential_ev	-7.2465
PM7_Electronigativity_ev	7.2465
PM7_Back_Donation_Energy_ev	-0.833625
PM7_Electrophilicity_ev	7.874008434547909
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-(1,2,3,5-tetrahydroimidazo[2,1-b]quinazolin-10-ium-7-yloxy)butanamide
SMILES	c1cc(cc2c1[NH+]=C3NCCN3C2)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)CN1C(=[NH]2)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)/p+1/fC21H31N4O2/h22-23H/q+1
InChI_3D	1S/C21H31N4O2/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/h9-10,14,17,22-23H,2-8,11-13,15H2,1H3
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:58nCCCCCCCCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;2.6029,-.9989,0;
Duplicates	CHEMBL108973_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108973_p7.sdf