CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105158_p7 (5360)

Formula C₂₉H₄₃N₉O₃

MW 565.72

InChIKey LVVIDPGBFNDMAW-CWDMIZPMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.64

logP 1.4111

PSA 88.08

MR 180.792

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 324.71835

PM7_Total_Energy_ev -6687.73187

PM7_Electronic_Energy_ev -73566.8997

PM7_Dipole_Debye 22.30746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.317

PM7_LUMO_Energy_ev -5.749

PM7_COSMO_Area_square_ang 558.3

PM7_COSMO_Volue_cubic_ang 688.56

PM7_Electron_Affinity_ev 5.749

PM7_Ionization_Energy_ev 12.317

PM7_Energy_Gap_ev 6.568

PM7_Global_Hardness_ev 3.284

PM7_Global_Softness_ev 0.30450669914738127

PM7_Chemical_Potential_ev -9.033

PM7_Electronigativity_ev 9.033

PM7_Back_Donation_Energy_ev -0.821

PM7_Electrophilicity_ev 12.423125609013399

OPENEYE_Name (17~{R},19~{S},22~{S})-10,14-dimethyl-17,19-bis[(4-methylpiperazin-1-ium-1-yl)methyl]-18,21-dioxa-2,10,12,14,16-pentazapentacyclo[11.9.0.0^{3,11}.0^{4,9}.0^{16,22}]docosa-1,3(11),4,6,8,12-hexaen-15-one

SMILES c1ccc2c(c1)c3c(n2C)nc4c(n3)C5N(C(=O)N4C)C(OC(CO5)C[NH+]6CCN(CC6)C)C[NH+]7CCN(CC7)C

Canonical_SMILES CN1CC[NH+](CC1)C[C@H]1O[C@H](CO[C@@H]2N1C(=O)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)C[NH+]1CCN(CC1)C

InChI 1/C29H41N9O3/c1-32-9-13-36(14-10-32)17-20-19-40-28-25-27(31-26-24(30-25)21-7-5-6-8-22(21)34(26)3)35(4)29(39)38(28)23(41-20)18-37-15-11-33(2)12-16-37/h5-8,20,23,28H,9-19H2,1-4H3/p+2/fC29H43N9O3/h36-37H/q+2

InChI_3D 1S/C29H41N9O3/c1-32-9-13-36(14-10-32)17-20-19-40-28-25-27(31-26-24(30-25)21-7-5-6-8-22(21)34(26)3)35(4)29(39)38(28)23(41-20)18-37-15-11-33(2)12-16-37/h5-8,20,23,28H,9-19H2,1-4H3/p+2/t20-,23+,28-/m0/s1

AuxInfo 1/1/N:26,27,24,25,1,2,3,4,12,13,14,15,16,17,18,19,28,29,20,22,5,7,23,6,8,9,10,21,11,30,31,35,36,32,33,37,38,34,39,40,41/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;;;;s12;s13;s14;s15;;s8;s20;;;;;;s22;s23;s6d8;s9d10;s7s9s24;s10s11s25;s11s21s23;s12s13s26;s14s15s27;s16s17s28;s18s19s29;d11;s20s21;s22s23;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s37;s38;/rC:-6.2092,7.4243,0;-6.3404,8.4156,0;-5.2851,7.0422,0;-5.5475,9.0249,0;-4.4921,7.6515,0;-3.5088,7.47,0;-4.6233,8.6429,0;-1.9861,6.6445,0;-3.0322,8.3491,0;-1.5095,7.5237,0;.0132,6.6982,0;;1.7348,0,0;3.5049,6.7405,0;3.1188,8.4318,0;0,1.0051,0;1.7348,1.0051,0;2.525,6.5169,0;2.1389,8.2082,0;-1.8166,4.0253,0;-1.463,5.7922,0;-.9043,3.6158,0;.1809,5.0543,0;-3.5395,10.0574,0;-.0333,8.4297,0;.8674,-1.4976,0;4.7719,7.9194,0;-.2601,2.851,0;.7832,5.8526,0;-2.9857,6.6177,0;-2.0326,8.3759,0;-3.7211,9.074,0;-.5098,7.5505,0;-.4633,5.8191,0;.8674,-.4976,0;3.797,7.6969,0;.8674,1.5126,0;1.8372,7.2496,0;1.0129,6.7251,0;-2.0652,4.9939,0;-.0153,4.0737,0;-6.6057,7.1196,0;-6.8025,8.6067,0;-5.2195,6.5465,0;-5.6131,9.5206,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.0011,6.6793,0;3.5302,6.2412,0;2.925,8.8927,0;3.5393,8.7023,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.7201,6.0565,0;2.106,6.244,0;1.6431,8.2723,0;2.115,8.7076,0;-1.9147,3.5351,0;-2.3164,4.0119,0;-1.234,5.3477,0;-1.2055,3.2167,0;.6371,4.8495,0;-4.0312,10.1482,0;-3.0478,9.9666,0;-3.4487,10.5491,0;-.4729,8.6679,0;.4063,8.1914,0;.205,8.8692,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.6606,8.4069,0;4.8832,7.432,0;5.2594,8.0307,0;-.6425,2.5289,0;.1223,3.1731,0;.384,6.1537,0;1.1823,5.5514,0;1.1895,1.895,0;1.3927,7.4786,0;

Duplicates CHEMBL105158_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p7.sdf

Formula	C₂₉H₄₃N₉O₃
MW	565.72
InChIKey	LVVIDPGBFNDMAW-CWDMIZPMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.64
logP	1.4111
PSA	88.08
MR	180.792
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	324.71835
PM7_Total_Energy_ev	-6687.73187
PM7_Electronic_Energy_ev	-73566.8997
PM7_Dipole_Debye	22.30746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.317
PM7_LUMO_Energy_ev	-5.749
PM7_COSMO_Area_square_ang	558.3
PM7_COSMO_Volue_cubic_ang	688.56
PM7_Electron_Affinity_ev	5.749
PM7_Ionization_Energy_ev	12.317
PM7_Energy_Gap_ev	6.568
PM7_Global_Hardness_ev	3.284
PM7_Global_Softness_ev	0.30450669914738127
PM7_Chemical_Potential_ev	-9.033
PM7_Electronigativity_ev	9.033
PM7_Back_Donation_Energy_ev	-0.821
PM7_Electrophilicity_ev	12.423125609013399
OPENEYE_Name	(17~{R},19~{S},22~{S})-10,14-dimethyl-17,19-bis[(4-methylpiperazin-1-ium-1-yl)methyl]-18,21-dioxa-2,10,12,14,16-pentazapentacyclo[11.9.0.0^{3,11}.0^{4,9}.0^{16,22}]docosa-1,3(11),4,6,8,12-hexaen-15-one
SMILES	c1ccc2c(c1)c3c(n2C)nc4c(n3)C5N(C(=O)N4C)C(OC(CO5)C[NH+]6CCN(CC6)C)C[NH+]7CCN(CC7)C
Canonical_SMILES	CN1CC[NH+](CC1)C[C@H]1O[C@H](CO[C@@H]2N1C(=O)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)C[NH+]1CCN(CC1)C
InChI	1/C29H41N9O3/c1-32-9-13-36(14-10-32)17-20-19-40-28-25-27(31-26-24(30-25)21-7-5-6-8-22(21)34(26)3)35(4)29(39)38(28)23(41-20)18-37-15-11-33(2)12-16-37/h5-8,20,23,28H,9-19H2,1-4H3/p+2/fC29H43N9O3/h36-37H/q+2
InChI_3D	1S/C29H41N9O3/c1-32-9-13-36(14-10-32)17-20-19-40-28-25-27(31-26-24(30-25)21-7-5-6-8-22(21)34(26)3)35(4)29(39)38(28)23(41-20)18-37-15-11-33(2)12-16-37/h5-8,20,23,28H,9-19H2,1-4H3/p+2/t20-,23+,28-/m0/s1
AuxInfo	1/1/N:26,27,24,25,1,2,3,4,12,13,14,15,16,17,18,19,28,29,20,22,5,7,23,6,8,9,10,21,11,30,31,35,36,32,33,37,38,34,39,40,41/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;;;;s12;s13;s14;s15;;s8;s20;;;;;;s22;s23;s6d8;s9d10;s7s9s24;s10s11s25;s11s21s23;s12s13s26;s14s15s27;s16s17s28;s18s19s29;d11;s20s21;s22s23;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s37;s38;/rC:-6.2092,7.4243,0;-6.3404,8.4156,0;-5.2851,7.0422,0;-5.5475,9.0249,0;-4.4921,7.6515,0;-3.5088,7.47,0;-4.6233,8.6429,0;-1.9861,6.6445,0;-3.0322,8.3491,0;-1.5095,7.5237,0;.0132,6.6982,0;;1.7348,0,0;3.5049,6.7405,0;3.1188,8.4318,0;0,1.0051,0;1.7348,1.0051,0;2.525,6.5169,0;2.1389,8.2082,0;-1.8166,4.0253,0;-1.463,5.7922,0;-.9043,3.6158,0;.1809,5.0543,0;-3.5395,10.0574,0;-.0333,8.4297,0;.8674,-1.4976,0;4.7719,7.9194,0;-.2601,2.851,0;.7832,5.8526,0;-2.9857,6.6177,0;-2.0326,8.3759,0;-3.7211,9.074,0;-.5098,7.5505,0;-.4633,5.8191,0;.8674,-.4976,0;3.797,7.6969,0;.8674,1.5126,0;1.8372,7.2496,0;1.0129,6.7251,0;-2.0652,4.9939,0;-.0153,4.0737,0;-6.6057,7.1196,0;-6.8025,8.6067,0;-5.2195,6.5465,0;-5.6131,9.5206,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.0011,6.6793,0;3.5302,6.2412,0;2.925,8.8927,0;3.5393,8.7023,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.7201,6.0565,0;2.106,6.244,0;1.6431,8.2723,0;2.115,8.7076,0;-1.9147,3.5351,0;-2.3164,4.0119,0;-1.234,5.3477,0;-1.2055,3.2167,0;.6371,4.8495,0;-4.0312,10.1482,0;-3.0478,9.9666,0;-3.4487,10.5491,0;-.4729,8.6679,0;.4063,8.1914,0;.205,8.8692,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;4.6606,8.4069,0;4.8832,7.432,0;5.2594,8.0307,0;-.6425,2.5289,0;.1223,3.1731,0;.384,6.1537,0;1.1823,5.5514,0;1.1895,1.895,0;1.3927,7.4786,0;
Duplicates	CHEMBL105158_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105158_p7.sdf