CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199599_p0_t1 (2542583)

Formula C₃₀H₃₃N₄O₃

MW 497.62

InChIKey QQTJQWZZPFRXTF-HZNWOKQCNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 4.8962

PSA 72.21

MR 155.716

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.67041

PM7_Total_Energy_ev -5751.44632

PM7_Electronic_Energy_ev -54891.96307

PM7_Dipole_Debye 27.63956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.564

PM7_LUMO_Energy_ev -3.788

PM7_COSMO_Area_square_ang 514.03

PM7_COSMO_Volue_cubic_ang 603.91

PM7_Electron_Affinity_ev 3.788

PM7_Ionization_Energy_ev 10.564

PM7_Energy_Gap_ev 6.776

PM7_Global_Hardness_ev 3.388

PM7_Global_Softness_ev 0.29515938606847697

PM7_Chemical_Potential_ev -7.176

PM7_Electronigativity_ev 7.176

PM7_Back_Donation_Energy_ev -0.847

PM7_Electrophilicity_ev 7.599612750885478

OPENEYE_Name 20-oxo-10-[4-(4-propylpiperazin-1-ium-1-yl)butyl]-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-nonaene-2,12-dione

SMILES c1ccc2c(c1)c3c(n2CCCC[NH+]4CCN(CC4)CCC)C(=O)c5c6ccccc6n(=O)cc5C3=O

Canonical_SMILES CCCN1CC[NH+](CC1)CCCCn1c2ccccc2c2c1C(=O)c1c(C2=O)cn(=O)c2c1cccc2

InChI 1/C30H32N4O3/c1-2-13-31-16-18-32(19-17-31)14-7-8-15-33-24-11-5-3-9-21(24)27-28(33)30(36)26-22-10-4-6-12-25(22)34(37)20-23(26)29(27)35/h3-6,9-12,20H,2,7-8,13-19H2,1H3/p+1/fC30H33N4O3/h32H/q+1

InChI_3D 1S/C30H32N4O3/c1-2-13-31-16-18-32(19-17-31)14-7-8-15-33-24-11-5-3-9-21(24)27-28(33)30(36)26-22-10-4-6-12-25(22)34(37)20-23(26)29(27)35/h3-6,9-12,20H,2,7-8,13-19H2,1H3/p+1

AuxInfo 1/1/N:24,25,1,2,3,4,27,26,5,6,7,8,29,30,28,20,21,22,23,15,9,10,19,12,13,16,11,14,17,18,33,34,31,32,35,36,37/E:(16,17)(18,19)/F:m/E:m/CRV:34.5/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;;s24;;s26;s26;s25;s27;s12s14s28;s13d15;s20s21s29;s22s23s30;d17;d18;d32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;/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;-3.6163,5.3452,0;-4.9479,6.4571,0;-4.2605,4.5737,0;-5.5921,5.6855,0;-2.0404,8.5859,0;-2.6814,7.8183,0;-5.2352,.9901,0;-5.2396,1.9901,0;-5.2309,-.0099,0;-3.3223,7.0507,0;-5.2439,2.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-3.9632,6.2831,0;-5.2516,4.74,0;-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;-3.1844,5.597,0;-3.2936,4.9633,0;-5.3813,6.7064,0;-4.7772,6.927,0;-3.8264,4.3256,0;-4.4285,4.1028,0;-6.0255,5.4362,0;-5.9137,6.0684,0;-2.4242,8.9064,0;-1.6566,8.2655,0;-1.72,8.9697,0;-2.2976,7.4978,0;-3.0652,8.1388,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-2.9385,6.7302,0;-3.7061,7.3712,0;-5.7439,2.9879,0;-4.7439,2.9922,0;-5.7439,4.653,0;

Duplicates CHEMBL5199599_p0_t1;CHEMBL5199599_p7_t0;CHEMBL5199599_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t1.sdf

Formula	C₃₀H₃₃N₄O₃
MW	497.62
InChIKey	QQTJQWZZPFRXTF-HZNWOKQCNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	4.8962
PSA	72.21
MR	155.716
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.67041
PM7_Total_Energy_ev	-5751.44632
PM7_Electronic_Energy_ev	-54891.96307
PM7_Dipole_Debye	27.63956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.564
PM7_LUMO_Energy_ev	-3.788
PM7_COSMO_Area_square_ang	514.03
PM7_COSMO_Volue_cubic_ang	603.91
PM7_Electron_Affinity_ev	3.788
PM7_Ionization_Energy_ev	10.564
PM7_Energy_Gap_ev	6.776
PM7_Global_Hardness_ev	3.388
PM7_Global_Softness_ev	0.29515938606847697
PM7_Chemical_Potential_ev	-7.176
PM7_Electronigativity_ev	7.176
PM7_Back_Donation_Energy_ev	-0.847
PM7_Electrophilicity_ev	7.599612750885478
OPENEYE_Name	20-oxo-10-[4-(4-propylpiperazin-1-ium-1-yl)butyl]-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-nonaene-2,12-dione
SMILES	c1ccc2c(c1)c3c(n2CCCC[NH+]4CCN(CC4)CCC)C(=O)c5c6ccccc6n(=O)cc5C3=O
Canonical_SMILES	CCCN1CC[NH+](CC1)CCCCn1c2ccccc2c2c1C(=O)c1c(C2=O)cn(=O)c2c1cccc2
InChI	1/C30H32N4O3/c1-2-13-31-16-18-32(19-17-31)14-7-8-15-33-24-11-5-3-9-21(24)27-28(33)30(36)26-22-10-4-6-12-25(22)34(37)20-23(26)29(27)35/h3-6,9-12,20H,2,7-8,13-19H2,1H3/p+1/fC30H33N4O3/h32H/q+1
InChI_3D	1S/C30H32N4O3/c1-2-13-31-16-18-32(19-17-31)14-7-8-15-33-24-11-5-3-9-21(24)27-28(33)30(36)26-22-10-4-6-12-25(22)34(37)20-23(26)29(27)35/h3-6,9-12,20H,2,7-8,13-19H2,1H3/p+1
AuxInfo	1/1/N:24,25,1,2,3,4,27,26,5,6,7,8,29,30,28,20,21,22,23,15,9,10,19,12,13,16,11,14,17,18,33,34,31,32,35,36,37/E:(16,17)(18,19)/F:m/E:m/CRV:34.5/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;d7s9;d8s10;d11;;s10;s11;s14s16;s15d16s17;;;s20;s21;;s24;;s26;s26;s25;s27;s12s14s28;s13d15;s20s21s29;s22s23s30;d17;d18;d32;s1;s2;s3;s4;s5;s6;s7;s8;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;/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;-3.6163,5.3452,0;-4.9479,6.4571,0;-4.2605,4.5737,0;-5.5921,5.6855,0;-2.0404,8.5859,0;-2.6814,7.8183,0;-5.2352,.9901,0;-5.2396,1.9901,0;-5.2309,-.0099,0;-3.3223,7.0507,0;-5.2439,2.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-3.9632,6.2831,0;-5.2516,4.74,0;-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;-3.1844,5.597,0;-3.2936,4.9633,0;-5.3813,6.7064,0;-4.7772,6.927,0;-3.8264,4.3256,0;-4.4285,4.1028,0;-6.0255,5.4362,0;-5.9137,6.0684,0;-2.4242,8.9064,0;-1.6566,8.2655,0;-1.72,8.9697,0;-2.2976,7.4978,0;-3.0652,8.1388,0;-4.7352,.9923,0;-5.7352,.9879,0;-5.7396,1.9879,0;-4.7396,1.9923,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-2.9385,6.7302,0;-3.7061,7.3712,0;-5.7439,2.9879,0;-4.7439,2.9922,0;-5.7439,4.653,0;
Duplicates	CHEMBL5199599_p0_t1;CHEMBL5199599_p7_t0;CHEMBL5199599_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t1.sdf