CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196121_p7 (2538875)

Formula C₃₀H₃₃N₄O₅

MW 529.61

InChIKey KINXGEUUHKYCFV-ILZLEANRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.99

logP 4.1612

PSA 115.18

MR 154.487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.69443

PM7_Total_Energy_ev -6345.76758

PM7_Electronic_Energy_ev -68360.99404

PM7_Dipole_Debye 3.0679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.818

PM7_LUMO_Energy_ev -3.386

PM7_COSMO_Area_square_ang 490.31

PM7_COSMO_Volue_cubic_ang 624.12

PM7_Electron_Affinity_ev 3.386

PM7_Ionization_Energy_ev 11.818

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -7.602

PM7_Electronigativity_ev 7.602

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 6.853700664136622

OPENEYE_Name (3'~{R},3~{a}~{R},4~{S})-3'-[2-[(1~{S})-1-isopropyl-3-oxo-butyl]-4-oxo-quinazolin-3-yl]-2,2-dimethyl-spiro[3,3~{a}-dihydroimidazo[1,2-a]indol-3-ium-4,5'-tetrahydrofuran]-1,2'-dione

SMILES c1ccc2c(c1)c(=O)n(c(n2)C(CC(=O)C)C(C)C)C3C(=O)OC4(C3)c5ccccc5N6C4[NH2+]C(C6=O)(C)C

Canonical_SMILES CC(=O)C[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1[C@H]2[NH2+]C(C1=O)(C)C)C(C)C

InChI 1/C30H32N4O5/c1-16(2)19(14-17(3)35)24-31-21-12-8-6-10-18(21)25(36)33(24)23-15-30(39-26(23)37)20-11-7-9-13-22(20)34-27(30)32-29(4,5)28(34)38/h6-13,16,19,23,27,32H,14-15H2,1-5H3/p+1/fC30H33N4O5/h32H/q+1

InChI_3D 1S/C30H32N4O5/c1-16(2)19(14-17(3)35)24-31-21-12-8-6-10-18(21)25(36)33(24)23-15-30(39-26(23)37)20-11-7-9-13-22(20)34-27(30)32-29(4,5)28(34)38/h6-13,16,19,23,27,32H,14-15H2,1-5H3/p+1/t19-,23+,27+,30-/m0/s1

AuxInfo 1/1/N:26,27,23,24,25,1,2,3,4,5,6,7,8,28,18,30,17,9,29,10,11,12,19,16,13,15,20,14,22,21,31,32,34,33,38,35,37,36,39/E:(1,2)(4,5)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;;;;;s15s18;;s10s18s20;s14;s17;s22;s22;;;s17;s16s28;s26s27s29;s11d16;s20s22;s12s14s20;s13s16s19;d13;d14;d15;d17;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s32;s32;/rC:;2.307,-2.7997,0;0,1.0056,0;2.307,-3.7997,0;.8679,-.4977,0;3.1731,-2.2997,0;.8679,1.5135,0;3.1729,-4.2997,0;1.7371,0,0;4.0391,-2.7998,0;1.7358,1.0056,0;4.039,-3.7998,0;2.6038,-.4989,0;5.5778,-4.9179,0;5.9413,-1.1819,0;3.4735,1.0079,0;6.3549,1.5178,0;4.4024,-1.6818,0;4.9903,-.8728,0;5.5779,-3.2999,0;4.9902,-2.4908,0;6.5288,-4.609,0;7.2211,1.018,0;8.2693,-4.4262,0;6.7367,-5.5872,0;5.3544,3.2495,0;3.9882,3.6151,0;5.489,1.0175,0;4.9888,1.8834,0;4.4885,2.7492,0;2.6012,1.5123,0;6.5289,-3.609,0;4.99,-4.1089,0;3.4748,.0023,0;2.6037,-1.4989,0;5.2687,-5.869,0;6.7504,-.5942,0;6.3546,2.5178,0;5.9412,-2.1819,0;-.4326,-.2506,0;1.874,-2.5496,0;-.4337,1.2543,0;1.8739,-4.0496,0;.8677,-.9977,0;3.1731,-1.7997,0;.8679,2.0135,0;3.1729,-4.7997,0;4.0308,-2.0163,0;4.0309,-1.3472,0;5.1937,-.4161,0;5.0779,-3.2999,0;7.471,1.4511,0;6.9712,.585,0;7.6542,.7682,0;8.217,-3.9289,0;8.3215,-4.9235,0;8.7665,-4.374,0;7.2258,-5.4832,0;6.2476,-5.6911,0;6.8406,-6.0762,0;5.6045,2.8166,0;5.1042,3.6824,0;5.7873,3.4996,0;3.5553,3.365,0;4.4212,3.8652,0;3.7381,4.048,0;5.0561,.7674,0;5.7392,.5846,0;5.4217,2.1335,0;4.0556,2.4991,0;6.6329,-3.1199,0;7.0262,-3.6613,0;

Duplicates CHEMBL5196121_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196121_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196121_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196121_p7.sdf

Formula	C₃₀H₃₃N₄O₅
MW	529.61
InChIKey	KINXGEUUHKYCFV-ILZLEANRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.99
logP	4.1612
PSA	115.18
MR	154.487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.69443
PM7_Total_Energy_ev	-6345.76758
PM7_Electronic_Energy_ev	-68360.99404
PM7_Dipole_Debye	3.0679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.818
PM7_LUMO_Energy_ev	-3.386
PM7_COSMO_Area_square_ang	490.31
PM7_COSMO_Volue_cubic_ang	624.12
PM7_Electron_Affinity_ev	3.386
PM7_Ionization_Energy_ev	11.818
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-7.602
PM7_Electronigativity_ev	7.602
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	6.853700664136622
OPENEYE_Name	(3'~{R},3~{a}~{R},4~{S})-3'-[2-[(1~{S})-1-isopropyl-3-oxo-butyl]-4-oxo-quinazolin-3-yl]-2,2-dimethyl-spiro[3,3~{a}-dihydroimidazo[1,2-a]indol-3-ium-4,5'-tetrahydrofuran]-1,2'-dione
SMILES	c1ccc2c(c1)c(=O)n(c(n2)C(CC(=O)C)C(C)C)C3C(=O)OC4(C3)c5ccccc5N6C4[NH2+]C(C6=O)(C)C
Canonical_SMILES	CC(=O)C[C@H](c1nc2ccccc2c(=O)n1[C@@H]1C[C@]2(OC1=O)c1ccccc1N1[C@H]2[NH2+]C(C1=O)(C)C)C(C)C
InChI	1/C30H32N4O5/c1-16(2)19(14-17(3)35)24-31-21-12-8-6-10-18(21)25(36)33(24)23-15-30(39-26(23)37)20-11-7-9-13-22(20)34-27(30)32-29(4,5)28(34)38/h6-13,16,19,23,27,32H,14-15H2,1-5H3/p+1/fC30H33N4O5/h32H/q+1
InChI_3D	1S/C30H32N4O5/c1-16(2)19(14-17(3)35)24-31-21-12-8-6-10-18(21)25(36)33(24)23-15-30(39-26(23)37)20-11-7-9-13-22(20)34-27(30)32-29(4,5)28(34)38/h6-13,16,19,23,27,32H,14-15H2,1-5H3/p+1/t19-,23+,27+,30-/m0/s1
AuxInfo	1/1/N:26,27,23,24,25,1,2,3,4,5,6,7,8,28,18,30,17,9,29,10,11,12,19,16,13,15,20,14,22,21,31,32,34,33,38,35,37,36,39/E:(1,2)(4,5)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;;;;;s15s18;;s10s18s20;s14;s17;s22;s22;;;s17;s16s28;s26s27s29;s11d16;s20s22;s12s14s20;s13s16s19;d13;d14;d15;d17;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s32;s32;/rC:;2.307,-2.7997,0;0,1.0056,0;2.307,-3.7997,0;.8679,-.4977,0;3.1731,-2.2997,0;.8679,1.5135,0;3.1729,-4.2997,0;1.7371,0,0;4.0391,-2.7998,0;1.7358,1.0056,0;4.039,-3.7998,0;2.6038,-.4989,0;5.5778,-4.9179,0;5.9413,-1.1819,0;3.4735,1.0079,0;6.3549,1.5178,0;4.4024,-1.6818,0;4.9903,-.8728,0;5.5779,-3.2999,0;4.9902,-2.4908,0;6.5288,-4.609,0;7.2211,1.018,0;8.2693,-4.4262,0;6.7367,-5.5872,0;5.3544,3.2495,0;3.9882,3.6151,0;5.489,1.0175,0;4.9888,1.8834,0;4.4885,2.7492,0;2.6012,1.5123,0;6.5289,-3.609,0;4.99,-4.1089,0;3.4748,.0023,0;2.6037,-1.4989,0;5.2687,-5.869,0;6.7504,-.5942,0;6.3546,2.5178,0;5.9412,-2.1819,0;-.4326,-.2506,0;1.874,-2.5496,0;-.4337,1.2543,0;1.8739,-4.0496,0;.8677,-.9977,0;3.1731,-1.7997,0;.8679,2.0135,0;3.1729,-4.7997,0;4.0308,-2.0163,0;4.0309,-1.3472,0;5.1937,-.4161,0;5.0779,-3.2999,0;7.471,1.4511,0;6.9712,.585,0;7.6542,.7682,0;8.217,-3.9289,0;8.3215,-4.9235,0;8.7665,-4.374,0;7.2258,-5.4832,0;6.2476,-5.6911,0;6.8406,-6.0762,0;5.6045,2.8166,0;5.1042,3.6824,0;5.7873,3.4996,0;3.5553,3.365,0;4.4212,3.8652,0;3.7381,4.048,0;5.0561,.7674,0;5.7392,.5846,0;5.4217,2.1335,0;4.0556,2.4991,0;6.6329,-3.1199,0;7.0262,-3.6613,0;
Duplicates	CHEMBL5196121_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196121_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196121_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196121_p7.sdf