CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110593_p7 (11453)

Formula C₂₃H₃₁N₄O₃

MW 411.52

InChIKey JDPBXNWYMDTRPA-SLLMASELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.0187

PSA 85.73

MR 127.101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.99485

PM7_Total_Energy_ev -4867.37187

PM7_Electronic_Energy_ev -40462.38293

PM7_Dipole_Debye 20.7279

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.641

PM7_LUMO_Energy_ev -4.593

PM7_COSMO_Area_square_ang 445.9

PM7_COSMO_Volue_cubic_ang 501.37

PM7_Electron_Affinity_ev 4.593

PM7_Ionization_Energy_ev 10.641

PM7_Energy_Gap_ev 6.048

PM7_Global_Hardness_ev 3.024

PM7_Global_Softness_ev 0.3306878306878307

PM7_Chemical_Potential_ev -7.617

PM7_Electronigativity_ev 7.617

PM7_Back_Donation_Energy_ev -0.756

PM7_Electrophilicity_ev 9.593037202380952

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-4-(2-oxospiro[1,5-dihydroimidazo[2,1-b]quinazolin-10-ium-3,1'-cyclopropane]-7-yl)oxy-butanamide

SMILES c1cc(cc2c1[NH+]=C3NC(=O)C4(N3C2)CC4)OCCCC(=O)N(C5CCCCC5)C

Canonical_SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C21CC2

InChI 1/C23H30N4O3/c1-26(17-6-3-2-4-7-17)20(28)8-5-13-30-18-9-10-19-16(14-18)15-27-22(24-19)25-21(29)23(27)11-12-23/h9-10,14,17H,2-8,11-13,15H2,1H3,(H,24,25,29)/p+1/fC23H31N4O3/h24-25H/q+1

InChI_3D 1S/C23H31N4O3/c1-26(17-6-3-2-4-7-17)20(28)8-5-13-30-18-9-10-19-16(14-18)15-27-22(24-19)25-21(29)23(27)11-12-23/h9-10,14,17,24H,2-8,11-13,15H2,1H3,(H,25,29)

AuxInfo 1/1/N:20,11,12,13,22,14,15,21,2,1,16,17,23,3,10,4,18,6,5,9,7,8,19,24,25,27,26,29,28,30/E:(3,4)(6,7)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;;s16;s14s15;s7s16s17;;s9;s21;s22;s5d8;s7s8;s8s10s19;s9s18s20;d7;d9;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s24;/rC:-3.0243,8.2886,0;-3.3645,7.3482,0;-4.9933,7.9374,0;-4.6531,8.8778,0;-3.6686,9.0534,0;-4.349,7.1727,0;-4.7352,12.1857,0;-3.9728,10.7585,0;-2.112,3.1732,0;-5.2974,9.6426,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.2177,12.0791,0;-6.3549,11.0885,0;0,2.0104,0;-5.4284,11.465,0;-.7873,4.2891,0;-2.7563,3.938,0;-3.4006,4.7027,0;-4.0449,5.4675,0;-3.3285,9.9937,0;-3.8355,11.7491,0;-4.9572,10.5829,0;-1.1275,3.3488,0;-4.9108,13.1701,0;-2.4521,2.2328,0;-4.6892,6.2323,0;-2.5321,8.3764,0;-3.0424,6.9659,0;-5.4855,7.8496,0;-5.618,9.2589,0;-5.7309,9.8917,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-6.6935,12.2326,0;-5.9838,12.521,0;-6.25,10.5997,0;-6.8545,11.0701,0;.3221,2.3928,0;-1.2575,4.4592,0;-.3172,4.119,0;-.6173,4.7593,0;-3.1387,3.6158,0;-2.3739,4.2601,0;-3.783,4.3806,0;-3.0182,5.0249,0;-4.4272,5.1454,0;-3.6625,5.7897,0;-3.3945,11.9847,0;-2.8362,10.0815,0;

Duplicates CHEMBL110593_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110593_p7.sdf

Formula	C₂₃H₃₁N₄O₃
MW	411.52
InChIKey	JDPBXNWYMDTRPA-SLLMASELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.0187
PSA	85.73
MR	127.101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.99485
PM7_Total_Energy_ev	-4867.37187
PM7_Electronic_Energy_ev	-40462.38293
PM7_Dipole_Debye	20.7279
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.641
PM7_LUMO_Energy_ev	-4.593
PM7_COSMO_Area_square_ang	445.9
PM7_COSMO_Volue_cubic_ang	501.37
PM7_Electron_Affinity_ev	4.593
PM7_Ionization_Energy_ev	10.641
PM7_Energy_Gap_ev	6.048
PM7_Global_Hardness_ev	3.024
PM7_Global_Softness_ev	0.3306878306878307
PM7_Chemical_Potential_ev	-7.617
PM7_Electronigativity_ev	7.617
PM7_Back_Donation_Energy_ev	-0.756
PM7_Electrophilicity_ev	9.593037202380952
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-(2-oxospiro[1,5-dihydroimidazo[2,1-b]quinazolin-10-ium-3,1'-cyclopropane]-7-yl)oxy-butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)C4(N3C2)CC4)OCCCC(=O)N(C5CCCCC5)C
Canonical_SMILES	O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C21CC2
InChI	1/C23H30N4O3/c1-26(17-6-3-2-4-7-17)20(28)8-5-13-30-18-9-10-19-16(14-18)15-27-22(24-19)25-21(29)23(27)11-12-23/h9-10,14,17H,2-8,11-13,15H2,1H3,(H,24,25,29)/p+1/fC23H31N4O3/h24-25H/q+1
InChI_3D	1S/C23H31N4O3/c1-26(17-6-3-2-4-7-17)20(28)8-5-13-30-18-9-10-19-16(14-18)15-27-22(24-19)25-21(29)23(27)11-12-23/h9-10,14,17,24H,2-8,11-13,15H2,1H3,(H,25,29)
AuxInfo	1/1/N:20,11,12,13,22,14,15,21,2,1,16,17,23,3,10,4,18,6,5,9,7,8,19,24,25,27,26,29,28,30/E:(3,4)(6,7)(11,12)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;;s16;s14s15;s7s16s17;;s9;s21;s22;s5d8;s7s8;s8s10s19;s9s18s20;d7;d9;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s24;/rC:-3.0243,8.2886,0;-3.3645,7.3482,0;-4.9933,7.9374,0;-4.6531,8.8778,0;-3.6686,9.0534,0;-4.349,7.1727,0;-4.7352,12.1857,0;-3.9728,10.7585,0;-2.112,3.1732,0;-5.2974,9.6426,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.2177,12.0791,0;-6.3549,11.0885,0;0,2.0104,0;-5.4284,11.465,0;-.7873,4.2891,0;-2.7563,3.938,0;-3.4006,4.7027,0;-4.0449,5.4675,0;-3.3285,9.9937,0;-3.8355,11.7491,0;-4.9572,10.5829,0;-1.1275,3.3488,0;-4.9108,13.1701,0;-2.4521,2.2328,0;-4.6892,6.2323,0;-2.5321,8.3764,0;-3.0424,6.9659,0;-5.4855,7.8496,0;-5.618,9.2589,0;-5.7309,9.8917,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-6.6935,12.2326,0;-5.9838,12.521,0;-6.25,10.5997,0;-6.8545,11.0701,0;.3221,2.3928,0;-1.2575,4.4592,0;-.3172,4.119,0;-.6173,4.7593,0;-3.1387,3.6158,0;-2.3739,4.2601,0;-3.783,4.3806,0;-3.0182,5.0249,0;-4.4272,5.1454,0;-3.6625,5.7897,0;-3.3945,11.9847,0;-2.8362,10.0815,0;
Duplicates	CHEMBL110593_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110593_p7.sdf