CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191794_p0_t0 (2534129)

Formula C₃₀H₃₂N₄O₃

MW 496.61

InChIKey WQXWJYMEWIRNKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 6

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 4.66

logP 4.1378

PSA 69.02

MR 158.015

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.7732

PM7_Total_Energy_ev -5744.43006

PM7_Electronic_Energy_ev -54719.85458

PM7_Dipole_Debye 6.13392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -2.088

PM7_COSMO_Area_square_ang 507.88

PM7_COSMO_Volue_cubic_ang 601.55

PM7_Electron_Affinity_ev 2.088

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 6.58

PM7_Global_Hardness_ev 3.29

PM7_Global_Softness_ev 0.303951367781155

PM7_Chemical_Potential_ev -5.378

PM7_Electronigativity_ev 5.378

PM7_Back_Donation_Energy_ev -0.8225

PM7_Electrophilicity_ev 4.395575075987842

OPENEYE_Name 10-[6-(4-methylpiperazin-1-yl)hexyl]-20-oxido-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(n2CCCCCCN4CCN(CC4)C)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]

Canonical_SMILES CN1CCN(CC1)CCCCCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O

InChI 1/C30H32N4O3/c1-31-16-18-32(19-17-31)14-8-2-3-9-15-33-24-12-6-4-10-21(24)27-28(33)30(36)26-22-11-5-7-13-25(22)34(37)20-23(26)29(27)35/h4-7,10-13,20H,2-3,8-9,14-19H2,1H3

InChI_3D 1S/C30H42N4O3/c1-31-16-18-32(19-17-31)14-8-2-3-9-15-33-24-12-6-4-10-21(24)27-28(33)30(36)26-22-11-5-7-13-25(22)34(37)20-23(26)29(27)35/h4,6,10,12,22-23,25-26,37H,2-3,5,7-9,11,13-20H2,1H3

AuxInfo 1/0/N:24,26,25,1,2,3,4,28,27,5,6,7,8,30,29,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,33,34,31,32,36,37,35/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;;;s25;s25;s26;s27;s28;s15s17s29;d9s16;s20s21s24;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;-11.7515,1.8291,0;-11.744,.0943,0;-10.7465,1.8334,0;-10.7389,.0987,0;-13.2453,.9551,0;-6.2352,.9857,0;-7.2352,.9814,0;-5.2352,.9901,0;-8.2352,.977,0;-5.2309,-.0099,0;-9.2352,.9726,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-12.2454,.9595,0;-10.2352,.9683,0;.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;-12.2224,1.9972,0;-11.6673,2.3219,0;-11.6555,-.3978,0;-12.2134,-.0779,0;-10.8364,2.3253,0;-10.278,2.0083,0;-10.269,-.0721,0;-10.8245,-.394,0;-13.2432,.4551,0;-13.2475,1.4551,0;-13.7453,.953,0;-6.2374,1.4857,0;-6.233,.4857,0;-7.233,.4814,0;-7.2374,1.4813,0;-5.2374,1.4901,0;-4.7352,.9923,0;-8.233,.477,0;-8.2374,1.477,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-9.233,.4726,0;-9.2374,1.4726,0;

Duplicates CHEMBL5191794_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191794_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191794_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191794_p0_t0.sdf

Formula	C₃₀H₃₂N₄O₃
MW	496.61
InChIKey	WQXWJYMEWIRNKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	6
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	4.66
logP	4.1378
PSA	69.02
MR	158.015
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.7732
PM7_Total_Energy_ev	-5744.43006
PM7_Electronic_Energy_ev	-54719.85458
PM7_Dipole_Debye	6.13392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-2.088
PM7_COSMO_Area_square_ang	507.88
PM7_COSMO_Volue_cubic_ang	601.55
PM7_Electron_Affinity_ev	2.088
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	6.58
PM7_Global_Hardness_ev	3.29
PM7_Global_Softness_ev	0.303951367781155
PM7_Chemical_Potential_ev	-5.378
PM7_Electronigativity_ev	5.378
PM7_Back_Donation_Energy_ev	-0.8225
PM7_Electrophilicity_ev	4.395575075987842
OPENEYE_Name	10-[6-(4-methylpiperazin-1-yl)hexyl]-20-oxido-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(n2CCCCCCN4CCN(CC4)C)C(=O)c5c6ccccc6[n+](cc5C3=O)[O-]
Canonical_SMILES	CN1CCN(CC1)CCCCCCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O
InChI	1/C30H32N4O3/c1-31-16-18-32(19-17-31)14-8-2-3-9-15-33-24-12-6-4-10-21(24)27-28(33)30(36)26-22-11-5-7-13-25(22)34(37)20-23(26)29(27)35/h4-7,10-13,20H,2-3,8-9,14-19H2,1H3
InChI_3D	1S/C30H42N4O3/c1-31-16-18-32(19-17-31)14-8-2-3-9-15-33-24-12-6-4-10-21(24)27-28(33)30(36)26-22-11-5-7-13-25(22)34(37)20-23(26)29(27)35/h4,6,10,12,22-23,25-26,37H,2-3,5,7-9,11,13-20H2,1H3
AuxInfo	1/0/N:24,26,25,1,2,3,4,28,27,5,6,7,8,30,29,20,21,22,23,9,10,11,12,15,16,14,13,17,18,19,33,34,31,32,36,37,35/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;;;s25;s25;s26;s27;s28;s15s17s29;d9s16;s20s21s24;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;-11.7515,1.8291,0;-11.744,.0943,0;-10.7465,1.8334,0;-10.7389,.0987,0;-13.2453,.9551,0;-6.2352,.9857,0;-7.2352,.9814,0;-5.2352,.9901,0;-8.2352,.977,0;-5.2309,-.0099,0;-9.2352,.9726,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-12.2454,.9595,0;-10.2352,.9683,0;.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;-12.2224,1.9972,0;-11.6673,2.3219,0;-11.6555,-.3978,0;-12.2134,-.0779,0;-10.8364,2.3253,0;-10.278,2.0083,0;-10.269,-.0721,0;-10.8245,-.394,0;-13.2432,.4551,0;-13.2475,1.4551,0;-13.7453,.953,0;-6.2374,1.4857,0;-6.233,.4857,0;-7.233,.4814,0;-7.2374,1.4813,0;-5.2374,1.4901,0;-4.7352,.9923,0;-8.233,.477,0;-8.2374,1.477,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-9.233,.4726,0;-9.2374,1.4726,0;
Duplicates	CHEMBL5191794_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191794_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191794_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191794_p0_t0.sdf