CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199218_p0_t1 (2542174)

Formula C₂₃H₂₀N₃O₃

MW 386.43

InChIKey NIHVLBSIRQIRDA-VKDNFJKDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 2.1429

PSA 68.97

MR 113.75

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.80244

PM7_Total_Energy_ev -4529.5996

PM7_Electronic_Energy_ev -38907.02628

PM7_Dipole_Debye 18.43256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.307

PM7_LUMO_Energy_ev -4.757

PM7_COSMO_Area_square_ang 376.05

PM7_COSMO_Volue_cubic_ang 447

PM7_Electron_Affinity_ev 4.757

PM7_Ionization_Energy_ev 11.307

PM7_Energy_Gap_ev 6.55

PM7_Global_Hardness_ev 3.275

PM7_Global_Softness_ev 0.3053435114503817

PM7_Chemical_Potential_ev -8.032

PM7_Electronigativity_ev 8.032

PM7_Back_Donation_Energy_ev -0.81875

PM7_Electrophilicity_ev 9.849316641221375

OPENEYE_Name dimethyl-[2-(2,12,20-trioxo-10,20$l^{5}-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaen-10-yl)ethyl]ammonium

SMILES c1ccc2c(c1)c3c(n2CC[NH+](C)C)C(=O)c4c5ccccc5n(=O)cc4C3=O

Canonical_SMILES C[NH+](CCn1c2ccccc2c2c1C(=O)c1c(C2=O)cn(=O)c2c1cccc2)C

InChI 1/C23H19N3O3/c1-24(2)11-12-25-17-9-5-3-7-14(17)20-21(25)23(28)19-15-8-4-6-10-18(15)26(29)13-16(19)22(20)27/h3-10,13H,11-12H2,1-2H3/p+1/fC23H20N3O3/h24H/q+1

InChI_3D 1S/C23H19N3O3/c1-24(2)11-12-25-17-9-5-3-7-14(17)20-21(25)23(28)19-15-8-4-6-10-18(15)26(29)13-16(19)22(20)27/h3-10,13H,11-12H2,1-2H3/p+1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,23,22,15,9,10,19,12,13,16,11,14,17,18,26,24,25,27,28,29/E:(1,2)/F:m/E:m/CRV:26.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;;s22;s12s14s22;s13d15;s20s21s23;d17;d18;d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-4.3498,-2.5309,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-1.731,-3.0362,0;-2.6057,-1.5176,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-2.6067,-2.5309,0;-4.2396,1.9944,0;-5.2439,2.9901,0;-5.2309,-.0099,0;-5.2352,.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2396,1.9901,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-4.2374,1.4944,0;-4.2418,2.4944,0;-3.7396,1.9966,0;-4.7439,2.9922,0;-5.7439,2.9879,0;-5.2461,3.4901,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;

Duplicates CHEMBL5199218_p0_t1;CHEMBL5199218_p7_t0;CHEMBL5199218_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t1.sdf

Formula	C₂₃H₂₀N₃O₃
MW	386.43
InChIKey	NIHVLBSIRQIRDA-VKDNFJKDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	2.1429
PSA	68.97
MR	113.75
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.80244
PM7_Total_Energy_ev	-4529.5996
PM7_Electronic_Energy_ev	-38907.02628
PM7_Dipole_Debye	18.43256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.307
PM7_LUMO_Energy_ev	-4.757
PM7_COSMO_Area_square_ang	376.05
PM7_COSMO_Volue_cubic_ang	447
PM7_Electron_Affinity_ev	4.757
PM7_Ionization_Energy_ev	11.307
PM7_Energy_Gap_ev	6.55
PM7_Global_Hardness_ev	3.275
PM7_Global_Softness_ev	0.3053435114503817
PM7_Chemical_Potential_ev	-8.032
PM7_Electronigativity_ev	8.032
PM7_Back_Donation_Energy_ev	-0.81875
PM7_Electrophilicity_ev	9.849316641221375
OPENEYE_Name	dimethyl-[2-(2,12,20-trioxo-10,20$l^{5}-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaen-10-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)c3c(n2CC[NH+](C)C)C(=O)c4c5ccccc5n(=O)cc4C3=O
Canonical_SMILES	C[NH+](CCn1c2ccccc2c2c1C(=O)c1c(C2=O)cn(=O)c2c1cccc2)C
InChI	1/C23H19N3O3/c1-24(2)11-12-25-17-9-5-3-7-14(17)20-21(25)23(28)19-15-8-4-6-10-18(15)26(29)13-16(19)22(20)27/h3-10,13H,11-12H2,1-2H3/p+1/fC23H20N3O3/h24H/q+1
InChI_3D	1S/C23H19N3O3/c1-24(2)11-12-25-17-9-5-3-7-14(17)20-21(25)23(28)19-15-8-4-6-10-18(15)26(29)13-16(19)22(20)27/h3-10,13H,11-12H2,1-2H3/p+1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,23,22,15,9,10,19,12,13,16,11,14,17,18,26,24,25,27,28,29/E:(1,2)/F:m/E:m/CRV:26.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;;s22;s12s14s22;s13d15;s20s21s23;d17;d18;d25;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-4.3498,-2.5309,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-1.731,-3.0362,0;-2.6057,-1.5176,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-2.6067,-2.5309,0;-4.2396,1.9944,0;-5.2439,2.9901,0;-5.2309,-.0099,0;-5.2352,.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2396,1.9901,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;.014,-3.0263,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-4.2374,1.4944,0;-4.2418,2.4944,0;-3.7396,1.9966,0;-4.7439,2.9922,0;-5.7439,2.9879,0;-5.2461,3.4901,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;
Duplicates	CHEMBL5199218_p0_t1;CHEMBL5199218_p7_t0;CHEMBL5199218_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t1.sdf