CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108741_p7 (9362)

Formula C₂₅H₃₇N₄O₄

MW 457.59

InChIKey CONRIWTZDUBKBH-LMTMUBKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.0189

PSA 105.96

MR 139.953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.15473

PM7_Total_Energy_ev -5490.71631

PM7_Electronic_Energy_ev -53949.86513

PM7_Dipole_Debye 16.54038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.083

PM7_LUMO_Energy_ev -4.406

PM7_COSMO_Area_square_ang 446.14

PM7_COSMO_Volue_cubic_ang 581.45

PM7_Electron_Affinity_ev 4.406

PM7_Ionization_Energy_ev 11.083

PM7_Energy_Gap_ev 6.677

PM7_Global_Hardness_ev 3.3385

PM7_Global_Softness_ev 0.29953571963456643

PM7_Chemical_Potential_ev -7.7445

PM7_Electronigativity_ev 7.7445

PM7_Back_Donation_Energy_ev -0.834625

PM7_Electrophilicity_ev 8.982668900703908

OPENEYE_Name ~{N}-cyclohexyl-~{N}-(5-hydroxypentyl)-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCCCCO

Canonical_SMILES OCCCCCN(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1

InChI 1/C25H36N4O4/c30-14-6-2-5-13-29(20-8-3-1-4-9-20)24(32)10-7-15-33-21-11-12-22-19(16-21)17-28-18-23(31)27-25(28)26-22/h11-12,16,20,30H,1-10,13-15,17-18H2,(H,26,27,31)/p+1/fC25H37N4O4/h26-27H/q+1

InChI_3D 1S/C25H37N4O4/c30-14-6-2-5-13-29(20-8-3-1-4-9-20)24(32)10-7-15-33-21-11-12-22-19(16-21)17-28-18-23(31)27-25(28)26-22/h11-12,16,20,26,30H,1-10,13-15,17-18H2,(H,27,31)

AuxInfo 1/1/N:12,20,13,14,21,22,19,15,16,18,2,1,23,25,24,3,10,11,4,17,6,5,7,9,8,26,27,28,29,32,30,31,33/E:(3,4)(8,9)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;;s20;s20;s21;s19;s22;s5d8;s7s8;s8s10s11;s9s17s23;d7;d9;s25;s6s24;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s32;s26;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.1155,-4.2659,0;-3.101,-4.0961,0;-1.4711,-3.5012,0;-3.4456,-3.1518,0;-1.8158,-2.5569,0;-2.8048,-2.3774,0;-3.4612,-.0043,0;-2.5966,.4982,0;-6.9166,-3.0143,0;-6.052,-2.5118,0;-7.7812,-3.5168,0;-5.1875,-2.0093,0;-1.732,1.0007,0;-8.6458,-4.0193,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-9.5103,-4.5218,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-1.6825,-4.516,0;-2.2856,-4.7361,0;-3.0995,-4.5961,0;-3.5932,-4.1838,0;-1.0381,-3.2512,0;-1.1501,-3.8845,0;-3.8779,-3.4031,0;-3.7689,-2.7704,0;-1.8143,-2.0569,0;-1.3233,-2.4706,0;-2.6333,-1.9078,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-6.6653,-3.4466,0;-7.1679,-2.582,0;-6.3033,-2.0795,0;-5.8008,-2.9441,0;-7.5299,-3.9491,0;-8.0324,-3.0845,0;-5.4387,-1.577,0;-4.9362,-2.4416,0;-1.9833,1.433,0;-1.4808,.5684,0;-8.3945,-4.4516,0;-8.897,-3.587,0;4.585,-.7898,0;-9.5089,-5.0218,0;2.6029,-.9989,0;

Duplicates CHEMBL108741_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108741_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108741_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108741_p7.sdf

Formula	C₂₅H₃₇N₄O₄
MW	457.59
InChIKey	CONRIWTZDUBKBH-LMTMUBKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.0189
PSA	105.96
MR	139.953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.15473
PM7_Total_Energy_ev	-5490.71631
PM7_Electronic_Energy_ev	-53949.86513
PM7_Dipole_Debye	16.54038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.083
PM7_LUMO_Energy_ev	-4.406
PM7_COSMO_Area_square_ang	446.14
PM7_COSMO_Volue_cubic_ang	581.45
PM7_Electron_Affinity_ev	4.406
PM7_Ionization_Energy_ev	11.083
PM7_Energy_Gap_ev	6.677
PM7_Global_Hardness_ev	3.3385
PM7_Global_Softness_ev	0.29953571963456643
PM7_Chemical_Potential_ev	-7.7445
PM7_Electronigativity_ev	7.7445
PM7_Back_Donation_Energy_ev	-0.834625
PM7_Electrophilicity_ev	8.982668900703908
OPENEYE_Name	~{N}-cyclohexyl-~{N}-(5-hydroxypentyl)-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCCCCO
Canonical_SMILES	OCCCCCN(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1
InChI	1/C25H36N4O4/c30-14-6-2-5-13-29(20-8-3-1-4-9-20)24(32)10-7-15-33-21-11-12-22-19(16-21)17-28-18-23(31)27-25(28)26-22/h11-12,16,20,30H,1-10,13-15,17-18H2,(H,26,27,31)/p+1/fC25H37N4O4/h26-27H/q+1
InChI_3D	1S/C25H37N4O4/c30-14-6-2-5-13-29(20-8-3-1-4-9-20)24(32)10-7-15-33-21-11-12-22-19(16-21)17-28-18-23(31)27-25(28)26-22/h11-12,16,20,26,30H,1-10,13-15,17-18H2,(H,27,31)
AuxInfo	1/1/N:12,20,13,14,21,22,19,15,16,18,2,1,23,25,24,3,10,11,4,17,6,5,7,9,8,26,27,28,29,32,30,31,33/E:(3,4)(8,9)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;;s20;s20;s21;s19;s22;s5d8;s7s8;s8s10s11;s9s17s23;d7;d9;s25;s6s24;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s32;s26;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.1155,-4.2659,0;-3.101,-4.0961,0;-1.4711,-3.5012,0;-3.4456,-3.1518,0;-1.8158,-2.5569,0;-2.8048,-2.3774,0;-3.4612,-.0043,0;-2.5966,.4982,0;-6.9166,-3.0143,0;-6.052,-2.5118,0;-7.7812,-3.5168,0;-5.1875,-2.0093,0;-1.732,1.0007,0;-8.6458,-4.0193,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-9.5103,-4.5218,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-1.6825,-4.516,0;-2.2856,-4.7361,0;-3.0995,-4.5961,0;-3.5932,-4.1838,0;-1.0381,-3.2512,0;-1.1501,-3.8845,0;-3.8779,-3.4031,0;-3.7689,-2.7704,0;-1.8143,-2.0569,0;-1.3233,-2.4706,0;-2.6333,-1.9078,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-6.6653,-3.4466,0;-7.1679,-2.582,0;-6.3033,-2.0795,0;-5.8008,-2.9441,0;-7.5299,-3.9491,0;-8.0324,-3.0845,0;-5.4387,-1.577,0;-4.9362,-2.4416,0;-1.9833,1.433,0;-1.4808,.5684,0;-8.3945,-4.4516,0;-8.897,-3.587,0;4.585,-.7898,0;-9.5089,-5.0218,0;2.6029,-.9989,0;
Duplicates	CHEMBL108741_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108741_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108741_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108741_p7.sdf