CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193731_p7 (2536268)

Formula C₂₇H₂₇N₄O

MW 423.54

InChIKey KHOBQOVMBDPOCW-OMVQFJEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.1921

PSA 42.57

MR 136.473

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.88687

PM7_Total_Energy_ev -4713.2645

PM7_Electronic_Energy_ev -43063.46514

PM7_Dipole_Debye 18.01239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.413

PM7_LUMO_Energy_ev -3.777

PM7_COSMO_Area_square_ang 441.6

PM7_COSMO_Volue_cubic_ang 519.1

PM7_Electron_Affinity_ev 3.777

PM7_Ionization_Energy_ev 10.413

PM7_Energy_Gap_ev 6.636

PM7_Global_Hardness_ev 3.318

PM7_Global_Softness_ev 0.3013863773357444

PM7_Chemical_Potential_ev -7.095

PM7_Electronigativity_ev 7.095

PM7_Back_Donation_Energy_ev -0.8295

PM7_Electrophilicity_ev 7.585748191681736

OPENEYE_Name (11~{R})-11-benzyl-5-(2-naphthylmethyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5ccc6ccccc6c5)CC2

Canonical_SMILES O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)Cc1ccc2c(c1)cccc2

InChI 1/C27H26N4O/c32-26-24-19-29(17-20-6-2-1-3-7-20)13-12-25(24)31-15-14-30(27(31)28-26)18-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16H,12-15,17-19H2/p+1/fC27H27N4O/h29H/q+1

InChI_3D 1S/C27H26N4O/c32-26-24-19-29(17-20-6-2-1-3-7-20)13-12-25(24)31-15-14-30(27(31)28-26)18-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16H,12-15,17-19H2/p+1

AuxInfo 1/1/N:1,4,5,2,3,9,10,6,7,11,8,22,23,25,24,12,26,27,21,15,16,13,14,17,18,19,20,28,31,30,29,32/E:(2,3)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;d17;s17;;s17;s18;s22;;s24;s15;s16;s19d20;s18s20s24;s20s25s27;s21s23s26;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-1.6197,-4.4764,0;9.429,-.3317,0;8.7534,-1.0766,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;9.1205,.6201,0;7.7693,-.8697,0;7.8354,1.7871,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.8536,2.001,0;6.4861,.2955,0;8.1422,.8353,0;7.4676,.0895,0;-.9357,-2.5859,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.5954,-1.6456,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-1.7898,-4.9466,0;9.9178,-.4367,0;8.9075,-1.5523,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;9.4565,.9904,0;7.4334,-1.2401,0;8.1713,2.1574,0;-2.2474,-2.3867,0;.1998,-3.2722,0;6.7008,2.4771,0;6.1512,-.0758,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;

Duplicates CHEMBL5193731_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p7.sdf

Formula	C₂₇H₂₇N₄O
MW	423.54
InChIKey	KHOBQOVMBDPOCW-OMVQFJEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.1921
PSA	42.57
MR	136.473
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.88687
PM7_Total_Energy_ev	-4713.2645
PM7_Electronic_Energy_ev	-43063.46514
PM7_Dipole_Debye	18.01239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.413
PM7_LUMO_Energy_ev	-3.777
PM7_COSMO_Area_square_ang	441.6
PM7_COSMO_Volue_cubic_ang	519.1
PM7_Electron_Affinity_ev	3.777
PM7_Ionization_Energy_ev	10.413
PM7_Energy_Gap_ev	6.636
PM7_Global_Hardness_ev	3.318
PM7_Global_Softness_ev	0.3013863773357444
PM7_Chemical_Potential_ev	-7.095
PM7_Electronigativity_ev	7.095
PM7_Back_Donation_Energy_ev	-0.8295
PM7_Electrophilicity_ev	7.585748191681736
OPENEYE_Name	(11~{R})-11-benzyl-5-(2-naphthylmethyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5ccc6ccccc6c5)CC2
Canonical_SMILES	O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)Cc1ccc2c(c1)cccc2
InChI	1/C27H26N4O/c32-26-24-19-29(17-20-6-2-1-3-7-20)13-12-25(24)31-15-14-30(27(31)28-26)18-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16H,12-15,17-19H2/p+1/fC27H27N4O/h29H/q+1
InChI_3D	1S/C27H26N4O/c32-26-24-19-29(17-20-6-2-1-3-7-20)13-12-25(24)31-15-14-30(27(31)28-26)18-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16H,12-15,17-19H2/p+1
AuxInfo	1/1/N:1,4,5,2,3,9,10,6,7,11,8,22,23,25,24,12,26,27,21,15,16,13,14,17,18,19,20,28,31,30,29,32/E:(2,3)(6,7)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;d17;s17;;s17;s18;s22;;s24;s15;s16;s19d20;s18s20s24;s20s25s27;s21s23s26;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-1.6197,-4.4764,0;9.429,-.3317,0;8.7534,-1.0766,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;9.1205,.6201,0;7.7693,-.8697,0;7.8354,1.7871,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.8536,2.001,0;6.4861,.2955,0;8.1422,.8353,0;7.4676,.0895,0;-.9357,-2.5859,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.5954,-1.6456,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-1.7898,-4.9466,0;9.9178,-.4367,0;8.9075,-1.5523,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;9.4565,.9904,0;7.4334,-1.2401,0;8.1713,2.1574,0;-2.2474,-2.3867,0;.1998,-3.2722,0;6.7008,2.4771,0;6.1512,-.0758,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;
Duplicates	CHEMBL5193731_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193731_p7.sdf