CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199599_p0_t0 (2542582)

Formula C₃₀H₃₂N₄O₃

MW 496.61

InChIKey QQTJQWZZPFRXTF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.1378

PSA 69.02

MR 158.015

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.92684

PM7_Total_Energy_ev -5744.40189

PM7_Electronic_Energy_ev -57736.00101

PM7_Dipole_Debye 6.12915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -2.063

PM7_COSMO_Area_square_ang 487.6

PM7_COSMO_Volue_cubic_ang 611.04

PM7_Electron_Affinity_ev 2.063

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 6.609

PM7_Global_Hardness_ev 3.3045

PM7_Global_Softness_ev 0.30261764260856405

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -0.826125

PM7_Electrophilicity_ev 4.359215652897564

OPENEYE_Name 20-oxido-10-[4-(4-propylpiperazin-1-yl)butyl]-10-aza-20-azoniapentacyclo[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(n2CCCCN4CCN(CC4)CCC)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]

Canonical_SMILES CCCN1CCN(CC1)CCCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O

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

InChI_3D 1S/C30H42N4O3/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/h3,5,9,11,22-23,25-26,37H,2,4,6-8,10,12-20H2,1H3

AuxInfo 1/0/N:24,25,1,2,3,4,27,26,5,6,7,8,29,30,28,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,33,34,31,32,36,37,35/E:(16,17)(18,19)/CRV:34.5/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;s24;;s26;s26;s25;s27;s15s17s28;d9s16;s20s21s29;s22s23s30;s32;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/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;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.1223,5.4989,0;-4.3875,5.5064,0;-6.1179,4.4938,0;-4.3831,4.5013,0;-5.2702,9.0002,0;-5.2658,8.0002,0;-5.2352,.9901,0;-5.2396,1.9901,0;-5.2309,-.0099,0;-5.2614,7.0002,0;-5.2439,2.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2571,6.0002,0;-5.2483,3.99,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-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;-6.2945,5.9683,0;-6.6144,5.4103,0;-3.8947,5.4222,0;-4.2194,5.9773,0;-6.6105,4.5794,0;-6.2887,4.0238,0;-4.2083,4.0329,0;-3.8913,4.5912,0;-4.7702,9.0024,0;-5.7702,8.998,0;-5.2723,9.5002,0;-5.7658,7.998,0;-4.7658,8.0024,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7396,1.9922,0;-5.7396,1.9879,0;-5.7309,-.0121,0;-4.7309,-.0077,0;-5.7614,6.998,0;-4.7614,7.0024,0;-4.744,2.9922,0;-5.7439,2.9879,0;

Duplicates CHEMBL5199599_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t0.sdf

Formula	C₃₀H₃₂N₄O₃
MW	496.61
InChIKey	QQTJQWZZPFRXTF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.1378
PSA	69.02
MR	158.015
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.92684
PM7_Total_Energy_ev	-5744.40189
PM7_Electronic_Energy_ev	-57736.00101
PM7_Dipole_Debye	6.12915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-2.063
PM7_COSMO_Area_square_ang	487.6
PM7_COSMO_Volue_cubic_ang	611.04
PM7_Electron_Affinity_ev	2.063
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	6.609
PM7_Global_Hardness_ev	3.3045
PM7_Global_Softness_ev	0.30261764260856405
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-0.826125
PM7_Electrophilicity_ev	4.359215652897564
OPENEYE_Name	20-oxido-10-[4-(4-propylpiperazin-1-yl)butyl]-10-aza-20-azoniapentacyclo[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(n2CCCCN4CCN(CC4)CCC)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILES	CCCN1CCN(CC1)CCCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O
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
InChI_3D	1S/C30H42N4O3/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/h3,5,9,11,22-23,25-26,37H,2,4,6-8,10,12-20H2,1H3
AuxInfo	1/0/N:24,25,1,2,3,4,27,26,5,6,7,8,29,30,28,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,33,34,31,32,36,37,35/E:(16,17)(18,19)/CRV:34.5/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;s20;s21;;s24;;s26;s26;s25;s27;s15s17s28;d9s16;s20s21s29;s22s23s30;s32;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/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;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.1223,5.4989,0;-4.3875,5.5064,0;-6.1179,4.4938,0;-4.3831,4.5013,0;-5.2702,9.0002,0;-5.2658,8.0002,0;-5.2352,.9901,0;-5.2396,1.9901,0;-5.2309,-.0099,0;-5.2614,7.0002,0;-5.2439,2.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2571,6.0002,0;-5.2483,3.99,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-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;-6.2945,5.9683,0;-6.6144,5.4103,0;-3.8947,5.4222,0;-4.2194,5.9773,0;-6.6105,4.5794,0;-6.2887,4.0238,0;-4.2083,4.0329,0;-3.8913,4.5912,0;-4.7702,9.0024,0;-5.7702,8.998,0;-5.2723,9.5002,0;-5.7658,7.998,0;-4.7658,8.0024,0;-5.7352,.9879,0;-4.7352,.9923,0;-4.7396,1.9922,0;-5.7396,1.9879,0;-5.7309,-.0121,0;-4.7309,-.0077,0;-5.7614,6.998,0;-4.7614,7.0024,0;-4.744,2.9922,0;-5.7439,2.9879,0;
Duplicates	CHEMBL5199599_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199599_p0_t0.sdf