CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193654_p0 (2536171)

Formula C₂₈H₃₉N₇

MW 473.66

InChIKey VXAKNVMJGFAAPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.5974

PSA 42.81

MR 155.49

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.00194

PM7_Total_Energy_ev -5265.76443

PM7_Electronic_Energy_ev -55801.42499

PM7_Dipole_Debye 6.26124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.896

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 484.64

PM7_COSMO_Volue_cubic_ang 616.82

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 7.896

PM7_Energy_Gap_ev 6.754

PM7_Global_Hardness_ev 3.377

PM7_Global_Softness_ev 0.29612081729345574

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -0.84425

PM7_Electrophilicity_ev 3.0235950547823514

OPENEYE_Name ~{N}-[11-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]indolo[3,2-b]quinolin-10-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

SMILES c1ccc2c(c1)c(c3c(n2)c4ccccc4n3NCCCN(C)C)N5CCN(CC5)CCN(C)C

Canonical_SMILES CN(CCCNn1c2c(N3CCN(CC3)CCN(C)C)c3ccccc3nc2c2c1cccc2)C

InChI 1/C28H39N7/c1-31(2)15-9-14-29-35-25-13-8-6-11-23(25)26-28(35)27(22-10-5-7-12-24(22)30-26)34-20-18-33(19-21-34)17-16-32(3)4/h5-8,10-13,29H,9,14-21H2,1-4H3

InChI_3D 1S/C28H39N7/c1-31(2)15-9-14-29-35-25-13-8-6-11-23(25)26-28(35)27(22-10-5-7-12-24(22)30-26)34-20-18-33(19-21-34)17-16-32(3)4/h5-8,10-13,29H,9,14-21H2,1-4H3

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,24,6,5,7,8,26,27,28,25,18,19,16,17,10,9,11,13,12,15,14,33,29,34,35,32,31,30/E:(1,2)(3,4)(18,19)(20,21)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d5;d6;d7s10;s9;d8s9;s12;s10d14;;;s16;s17;;;;;;;s24;s24;s25;s11d12;s13s14;s15s16s17;s18s19s25;s26s30;s20s21s27;s22s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:;6.9528,-1.0022,0;.0042,-1.0111,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;.8754,-1.5086,0;6.0808,.5048,0;5.2135,-1.0018,0;1.7424,.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;2.6115,.5047,0;1.7453,2.7528,0;3.4801,2.7518,0;1.7458,3.7579,0;3.4806,3.7569,0;8.6601,3.031,0;7.7877,4.5273,0;1.7497,8.5154,0;3.4817,8.5144,0;6.0642,2.52,0;2.6144,6.0149,0;5.2003,2.0163,0;6.9281,3.0236,0;2.6149,7.0149,0;2.6102,-1.5042,0;4.3407,.5126,0;2.6124,2.2547,0;2.6135,4.2649,0;4.3364,1.5126,0;7.792,3.5273,0;2.6154,8.0149,0;-.4336,.249,0;7.3861,-1.2517,0;-.4277,-1.263,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;.8772,-2.0086,0;6.0796,1.0048,0;1.5749,2.2827,0;1.2528,2.8394,0;3.9726,2.838,0;3.65,2.2816,0;1.2535,3.6703,0;1.5732,4.2271,0;3.6537,4.226,0;3.9728,3.6689,0;8.412,2.597,0;8.9083,3.4651,0;9.0942,2.7829,0;8.2877,4.5295,0;7.2877,4.5252,0;7.7856,5.0273,0;1.9999,8.9482,0;1.4994,8.0825,0;1.3168,8.7656,0;3.2319,8.9476,0;3.7315,8.0813,0;3.9149,8.7642,0;5.8124,2.9519,0;6.3161,2.088,0;3.1144,6.0146,0;2.1144,6.0152,0;5.4522,1.5843,0;4.9485,2.4482,0;6.6763,3.4556,0;7.1799,2.5917,0;2.1149,7.0152,0;3.1149,7.0146,0;3.9024,1.7607,0;

Duplicates CHEMBL5193654_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193654_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193654_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193654_p0.sdf

Formula	C₂₈H₃₉N₇
MW	473.66
InChIKey	VXAKNVMJGFAAPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.5974
PSA	42.81
MR	155.49
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.00194
PM7_Total_Energy_ev	-5265.76443
PM7_Electronic_Energy_ev	-55801.42499
PM7_Dipole_Debye	6.26124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.896
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	484.64
PM7_COSMO_Volue_cubic_ang	616.82
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	7.896
PM7_Energy_Gap_ev	6.754
PM7_Global_Hardness_ev	3.377
PM7_Global_Softness_ev	0.29612081729345574
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-0.84425
PM7_Electrophilicity_ev	3.0235950547823514
OPENEYE_Name	~{N}-[11-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]indolo[3,2-b]quinolin-10-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
SMILES	c1ccc2c(c1)c(c3c(n2)c4ccccc4n3NCCCN(C)C)N5CCN(CC5)CCN(C)C
Canonical_SMILES	CN(CCCNn1c2c(N3CCN(CC3)CCN(C)C)c3ccccc3nc2c2c1cccc2)C
InChI	1/C28H39N7/c1-31(2)15-9-14-29-35-25-13-8-6-11-23(25)26-28(35)27(22-10-5-7-12-24(22)30-26)34-20-18-33(19-21-34)17-16-32(3)4/h5-8,10-13,29H,9,14-21H2,1-4H3
InChI_3D	1S/C28H39N7/c1-31(2)15-9-14-29-35-25-13-8-6-11-23(25)26-28(35)27(22-10-5-7-12-24(22)30-26)34-20-18-33(19-21-34)17-16-32(3)4/h5-8,10-13,29H,9,14-21H2,1-4H3
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,24,6,5,7,8,26,27,28,25,18,19,16,17,10,9,11,13,12,15,14,33,29,34,35,32,31,30/E:(1,2)(3,4)(18,19)(20,21)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d5;d6;d7s10;s9;d8s9;s12;s10d14;;;s16;s17;;;;;;;s24;s24;s25;s11d12;s13s14;s15s16s17;s18s19s25;s26s30;s20s21s27;s22s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:;6.9528,-1.0022,0;.0042,-1.0111,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;.8754,-1.5086,0;6.0808,.5048,0;5.2135,-1.0018,0;1.7424,.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;2.6115,.5047,0;1.7453,2.7528,0;3.4801,2.7518,0;1.7458,3.7579,0;3.4806,3.7569,0;8.6601,3.031,0;7.7877,4.5273,0;1.7497,8.5154,0;3.4817,8.5144,0;6.0642,2.52,0;2.6144,6.0149,0;5.2003,2.0163,0;6.9281,3.0236,0;2.6149,7.0149,0;2.6102,-1.5042,0;4.3407,.5126,0;2.6124,2.2547,0;2.6135,4.2649,0;4.3364,1.5126,0;7.792,3.5273,0;2.6154,8.0149,0;-.4336,.249,0;7.3861,-1.2517,0;-.4277,-1.263,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;.8772,-2.0086,0;6.0796,1.0048,0;1.5749,2.2827,0;1.2528,2.8394,0;3.9726,2.838,0;3.65,2.2816,0;1.2535,3.6703,0;1.5732,4.2271,0;3.6537,4.226,0;3.9728,3.6689,0;8.412,2.597,0;8.9083,3.4651,0;9.0942,2.7829,0;8.2877,4.5295,0;7.2877,4.5252,0;7.7856,5.0273,0;1.9999,8.9482,0;1.4994,8.0825,0;1.3168,8.7656,0;3.2319,8.9476,0;3.7315,8.0813,0;3.9149,8.7642,0;5.8124,2.9519,0;6.3161,2.088,0;3.1144,6.0146,0;2.1144,6.0152,0;5.4522,1.5843,0;4.9485,2.4482,0;6.6763,3.4556,0;7.1799,2.5917,0;2.1149,7.0152,0;3.1149,7.0146,0;3.9024,1.7607,0;
Duplicates	CHEMBL5193654_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193654_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193654_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193654_p0.sdf