CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199770_m1 (2542765)

Formula C₂₉H₁₈N₃O₂

MW 440.48

InChIKey QDLIFPRFVVPTMO-MIAXNMQSNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 5.6207

PSA 65.84

MR 134.623

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 243.23314

PM7_Total_Energy_ev -4945.46241

PM7_Electronic_Energy_ev -42051.60626

PM7_Dipole_Debye 18.64048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.127

PM7_LUMO_Energy_ev -5.94

PM7_COSMO_Area_square_ang 437.8

PM7_COSMO_Volue_cubic_ang 500.65

PM7_Electron_Affinity_ev 5.94

PM7_Ionization_Energy_ev 10.127

PM7_Energy_Gap_ev 4.187

PM7_Global_Hardness_ev 2.0935

PM7_Global_Softness_ev 0.47766897540004777

PM7_Chemical_Potential_ev -8.0335

PM7_Electronigativity_ev 8.0335

PM7_Back_Donation_Energy_ev -0.523375

PM7_Electrophilicity_ev 15.413690530212563

OPENEYE_Name ~{N}-(1-naphthyl)-20-oxo-3-aza-13-azoniapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene-7-carboxamide

SMILES c1ccc2c(c1)cccc2NC(=O)c3ccc4c(c3)c5cc[n+]-6c(c5[nH]4)C(=O)c7c6cccc7

Canonical_SMILES O=C(c1ccc2c(c1)c1cc[n+]3c(c1[nH]2)C(=O)c1c3cccc1)Nc1cccc2c1cccc2

InChI 1/C29H17N3O2/c33-28-21-9-3-4-11-25(21)32-15-14-20-22-16-18(12-13-24(22)30-26(20)27(28)32)29(34)31-23-10-5-7-17-6-1-2-8-19(17)23/h1-16H,(H,31,34)/p+1/fC29H18N3O2/h30-31H/q+1

InChI_3D 1S/C29H17N3O2/c33-28-21-9-3-4-11-25(21)32-15-14-20-22-16-18(12-13-24(22)30-26(20)27(28)32)29(34)31-23-10-5-7-17-6-1-2-8-19(17)23/h1-16H,(H,31,34)/p+1

AuxInfo 1/5/N:1,2,3,4,5,6,8,7,9,13,12,10,11,14,16,15,17,22,18,19,21,20,26,23,25,24,27,28,29,30,32,31,33,34/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;;d10;s4;s5;;;d14;d6s8;d7s17;s14;s15s19;d9;s10d15;s11d20;d19;d12s21;d13s18;s24;s21s27;s22;s23s24;s16s25d27;s26s29;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s32;/rC:;0,1.0057,0;7.05,10.6813,0;7.795,10.0142,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.0998,10.3698,0;2.5932,4.5124,0;2.5905,5.5124,0;7.5897,9.0355,0;3.4735,1.0079,0;6.0587,6.0863,0;4.3252,4.517,0;6.6443,6.8968,0;1.7371,0,0;1.7358,1.0057,0;5.0639,6.1881,0;4.3226,5.517,0;5.8945,9.3911,0;3.4605,4.0147,0;3.4552,6.0147,0;4.6547,7.1006,0;6.6394,8.7239,0;2.6012,1.5124,0;5.2404,7.9112,0;5.0298,8.8888,0;3.4632,3.0147,0;3.6605,6.9934,0;6.2352,7.8093,0;2.5985,2.5124,0;4.1152,9.293,0;4.3306,2.517,0;-.4327,-.2506,0;-.4337,1.2544,0;7.1527,11.1707,0;8.2701,10.17,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.7274,10.7033,0;2.1608,4.2612,0;2.1568,5.7612,0;7.9621,8.7019,0;3.9064,1.258,0;6.2633,5.63,0;4.7589,4.2682,0;7.1417,6.8459,0;3.3249,7.3641,0;2.1648,2.7612,0;

Duplicates CHEMBL5199770_m1;CHEMBL5222512

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199770_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199770_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199770_m1.sdf

Formula	C₂₉H₁₈N₃O₂
MW	440.48
InChIKey	QDLIFPRFVVPTMO-MIAXNMQSNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	5.6207
PSA	65.84
MR	134.623
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	243.23314
PM7_Total_Energy_ev	-4945.46241
PM7_Electronic_Energy_ev	-42051.60626
PM7_Dipole_Debye	18.64048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.127
PM7_LUMO_Energy_ev	-5.94
PM7_COSMO_Area_square_ang	437.8
PM7_COSMO_Volue_cubic_ang	500.65
PM7_Electron_Affinity_ev	5.94
PM7_Ionization_Energy_ev	10.127
PM7_Energy_Gap_ev	4.187
PM7_Global_Hardness_ev	2.0935
PM7_Global_Softness_ev	0.47766897540004777
PM7_Chemical_Potential_ev	-8.0335
PM7_Electronigativity_ev	8.0335
PM7_Back_Donation_Energy_ev	-0.523375
PM7_Electrophilicity_ev	15.413690530212563
OPENEYE_Name	~{N}-(1-naphthyl)-20-oxo-3-aza-13-azoniapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene-7-carboxamide
SMILES	c1ccc2c(c1)cccc2NC(=O)c3ccc4c(c3)c5cc[n+]-6c(c5[nH]4)C(=O)c7c6cccc7
Canonical_SMILES	O=C(c1ccc2c(c1)c1cc[n+]3c(c1[nH]2)C(=O)c1c3cccc1)Nc1cccc2c1cccc2
InChI	1/C29H17N3O2/c33-28-21-9-3-4-11-25(21)32-15-14-20-22-16-18(12-13-24(22)30-26(20)27(28)32)29(34)31-23-10-5-7-17-6-1-2-8-19(17)23/h1-16H,(H,31,34)/p+1/fC29H18N3O2/h30-31H/q+1
InChI_3D	1S/C29H17N3O2/c33-28-21-9-3-4-11-25(21)32-15-14-20-22-16-18(12-13-24(22)30-26(20)27(28)32)29(34)31-23-10-5-7-17-6-1-2-8-19(17)23/h1-16H,(H,31,34)/p+1
AuxInfo	1/5/N:1,2,3,4,5,6,8,7,9,13,12,10,11,14,16,15,17,22,18,19,21,20,26,23,25,24,27,28,29,30,32,31,33,34/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;;d10;s4;s5;;;d14;d6s8;d7s17;s14;s15s19;d9;s10d15;s11d20;d19;d12s21;d13s18;s24;s21s27;s22;s23s24;s16s25d27;s26s29;d28;d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s32;/rC:;0,1.0057,0;7.05,10.6813,0;7.795,10.0142,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;6.0998,10.3698,0;2.5932,4.5124,0;2.5905,5.5124,0;7.5897,9.0355,0;3.4735,1.0079,0;6.0587,6.0863,0;4.3252,4.517,0;6.6443,6.8968,0;1.7371,0,0;1.7358,1.0057,0;5.0639,6.1881,0;4.3226,5.517,0;5.8945,9.3911,0;3.4605,4.0147,0;3.4552,6.0147,0;4.6547,7.1006,0;6.6394,8.7239,0;2.6012,1.5124,0;5.2404,7.9112,0;5.0298,8.8888,0;3.4632,3.0147,0;3.6605,6.9934,0;6.2352,7.8093,0;2.5985,2.5124,0;4.1152,9.293,0;4.3306,2.517,0;-.4327,-.2506,0;-.4337,1.2544,0;7.1527,11.1707,0;8.2701,10.17,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.7274,10.7033,0;2.1608,4.2612,0;2.1568,5.7612,0;7.9621,8.7019,0;3.9064,1.258,0;6.2633,5.63,0;4.7589,4.2682,0;7.1417,6.8459,0;3.3249,7.3641,0;2.1648,2.7612,0;
Duplicates	CHEMBL5199770_m1;CHEMBL5222512
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199770_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199770_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199770_m1.sdf