CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102075_p7 (2240)

Formula C₃₃H₅₃N₉O₃

MW 623.84

InChIKey GTPAICSKPOIEBR-ROJAKAHQNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 98

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 104

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.89

logP 0.2583

PSA 90.48

MR 194.706

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 822.35179

PM7_Total_Energy_ev -7291.71827

PM7_Electronic_Energy_ev -86342.97246

PM7_Dipole_Debye 49.98705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.01

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 629.87

PM7_COSMO_Volue_cubic_ang 783.41

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev -4.777

PM7_Energy_Gap_ev 4.777

PM7_Global_Hardness_ev 2.3885

PM7_Global_Softness_ev 0.4186728072011723

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.597125

PM7_Electrophilicity_ev 4.515675162235713

OPENEYE_Name (~{S})-[(17~{R},19~{S},22~{S})-10,14-dimethyl-17-[[(~{R})-methyl-(1-methylpiperidin-1-ium-4-yl)ammonio]methyl]-15-oxo-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-19-yl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)ammonium

SMILES c1ccc2c(c1)c3c(n2C)nc4c(n3)C5N(C(=O)N4C)C(OC(CO5)C[NH+](C6CC[NH+](CC6)C)C)C[NH+](C7CC[NH+](CC7)C)C

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

InChI 1/C33H49N9O3/c1-36-15-11-22(12-16-36)38(3)19-24-21-44-32-29-31(35-30-28(34-29)25-9-7-8-10-26(25)40(30)5)41(6)33(43)42(32)27(45-24)20-39(4)23-13-17-37(2)18-14-23/h7-10,22-24,27,32H,11-21H2,1-6H3/p+4/fC33H53N9O3/h36-39H/q+4

InChI_3D 1S/C33H49N9O3/c1-36-15-11-22(12-16-36)38(3)19-24-21-44-32-29-31(35-30-28(34-29)25-9-7-8-10-26(25)40(30)5)41(6)33(43)42(32)27(45-24)20-39(4)23-13-17-37(2)18-14-23/h7-10,22-24,27,32H,11-21H2,1-6H3/p+4/t24-,27+,32-/m0/s1

AuxInfo 1/1/N:28,29,30,31,26,27,1,2,3,4,12,13,14,15,16,17,18,19,32,33,20,22,23,24,5,7,25,6,8,9,10,21,11,34,35,39,40,41,42,36,37,38,43,44,45/E:(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+N+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;;;;s12;s13;s14;s15;;s8;s12s13;s14s15;s20;;;;;;;;s24;s25;s6d8;s9d10;s7s9s26;s10s11s27;s11s21s25;s16s17s28;s18s19s29;s22s30s32;s23s31s33;d11;s20s21;s24s25;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;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;/rC:6.4807,5.2363,0;7.4724,5.3646,0;6.096,4.3133,0;8.0794,4.5699,0;6.703,3.5186,0;6.5186,2.5357,0;7.6947,3.6469,0;5.6887,1.0154,0;7.3963,2.0566,0;6.5665,.5363,0;5.7367,-.984,0;-.8675,.4975,0;.8675,.4975,0;4.3821,-4.742,0;6.1151,-4.6589,0;-.8675,1.5027,0;.8675,1.5027,0;4.4302,-5.7461,0;6.1632,-5.6629,0;3.0691,.8535,0;4.8349,.4948,0;;5.2247,-4.2035,0;2.6569,-.0576,0;4.0922,-1.147,0;9.1061,2.5589,0;7.4682,-.9425,0;-1.1275,3.3488,0;4.259,-7.6025,0;.3569,-1.9837,0;7.0793,-3.4141,0;1.8902,-.6996,0;5.4862,-2.205,0;5.6648,2.0151,0;7.4203,1.0569,0;8.1232,2.7434,0;6.5905,-.4634,0;4.8589,-.5049,0;0,2.0104,0;5.3211,-6.2116,0;1.1236,-1.3417,0;6.2827,-2.8096,0;5.7606,-1.9838,0;4.0384,1.0994,0;3.1123,-.9479,0;6.1772,5.6336,0;7.6648,5.8261,0;5.6001,4.2491,0;8.5753,4.6341,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.1896,-4.2805,0;3.8943,-4.8519,0;6.6111,-4.7215,0;6.2625,-4.1811,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.9344,-5.682,0;4.2801,-6.223,0;6.3584,-6.1233,0;6.6507,-5.5517,0;2.5791,.9531,0;3.0571,1.3534,0;4.3898,.2671,0;-.321,-.3833,0;4.8857,-3.836,0;2.2586,.2447,0;3.8862,-1.6025,0;9.1983,3.0504,0;9.0139,2.0675,0;9.5975,2.4667,0;7.7078,-.5037,0;7.2287,-1.3814,0;7.9071,-1.1821,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.8616,-7.299,0;3.9555,-7.9998,0;4.6564,-7.9059,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;6.777,-3.8124,0;7.3816,-3.0159,0;7.4776,-3.7164,0;1.5692,-.3163,0;2.2113,-1.083,0;5.1839,-2.6033,0;5.7885,-1.8067,0;.3221,2.3928,0;5.6612,-6.5781,0;1.4446,-1.725,0;6.585,-2.4113,0;

Duplicates CHEMBL102075_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p7.sdf

Formula	C₃₃H₅₃N₉O₃
MW	623.84
InChIKey	GTPAICSKPOIEBR-ROJAKAHQNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	98
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	104
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.89
logP	0.2583
PSA	90.48
MR	194.706
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	822.35179
PM7_Total_Energy_ev	-7291.71827
PM7_Electronic_Energy_ev	-86342.97246
PM7_Dipole_Debye	49.98705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.01
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	629.87
PM7_COSMO_Volue_cubic_ang	783.41
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	-4.777
PM7_Energy_Gap_ev	4.777
PM7_Global_Hardness_ev	2.3885
PM7_Global_Softness_ev	0.4186728072011723
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.597125
PM7_Electrophilicity_ev	4.515675162235713
OPENEYE_Name	(~{S})-[(17~{R},19~{S},22~{S})-10,14-dimethyl-17-[[(~{R})-methyl-(1-methylpiperidin-1-ium-4-yl)ammonio]methyl]-15-oxo-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-19-yl]methyl-methyl-(1-methylpiperidin-1-ium-4-yl)ammonium
SMILES	c1ccc2c(c1)c3c(n2C)nc4c(n3)C5N(C(=O)N4C)C(OC(CO5)C[NH+](C6CC[NH+](CC6)C)C)C[NH+](C7CC[NH+](CC7)C)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)[N@@H+](C[C@H]1O[C@H](CO[C@@H]2N1C(=O)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)C[N@@H+]([C@@H]1CC[N@H+](CC1)C)C)C
InChI	1/C33H49N9O3/c1-36-15-11-22(12-16-36)38(3)19-24-21-44-32-29-31(35-30-28(34-29)25-9-7-8-10-26(25)40(30)5)41(6)33(43)42(32)27(45-24)20-39(4)23-13-17-37(2)18-14-23/h7-10,22-24,27,32H,11-21H2,1-6H3/p+4/fC33H53N9O3/h36-39H/q+4
InChI_3D	1S/C33H49N9O3/c1-36-15-11-22(12-16-36)38(3)19-24-21-44-32-29-31(35-30-28(34-29)25-9-7-8-10-26(25)40(30)5)41(6)33(43)42(32)27(45-24)20-39(4)23-13-17-37(2)18-14-23/h7-10,22-24,27,32H,11-21H2,1-6H3/p+4/t24-,27+,32-/m0/s1
AuxInfo	1/1/N:28,29,30,31,26,27,1,2,3,4,12,13,14,15,16,17,18,19,32,33,20,22,23,24,5,7,25,6,8,9,10,21,11,34,35,39,40,41,42,36,37,38,43,44,45/E:(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+N+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;;d6;s8;;;;;;s12;s13;s14;s15;;s8;s12s13;s14s15;s20;;;;;;;;s24;s25;s6d8;s9d10;s7s9s26;s10s11s27;s11s21s25;s16s17s28;s18s19s29;s22s30s32;s23s31s33;d11;s20s21;s24s25;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;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;/rC:6.4807,5.2363,0;7.4724,5.3646,0;6.096,4.3133,0;8.0794,4.5699,0;6.703,3.5186,0;6.5186,2.5357,0;7.6947,3.6469,0;5.6887,1.0154,0;7.3963,2.0566,0;6.5665,.5363,0;5.7367,-.984,0;-.8675,.4975,0;.8675,.4975,0;4.3821,-4.742,0;6.1151,-4.6589,0;-.8675,1.5027,0;.8675,1.5027,0;4.4302,-5.7461,0;6.1632,-5.6629,0;3.0691,.8535,0;4.8349,.4948,0;;5.2247,-4.2035,0;2.6569,-.0576,0;4.0922,-1.147,0;9.1061,2.5589,0;7.4682,-.9425,0;-1.1275,3.3488,0;4.259,-7.6025,0;.3569,-1.9837,0;7.0793,-3.4141,0;1.8902,-.6996,0;5.4862,-2.205,0;5.6648,2.0151,0;7.4203,1.0569,0;8.1232,2.7434,0;6.5905,-.4634,0;4.8589,-.5049,0;0,2.0104,0;5.3211,-6.2116,0;1.1236,-1.3417,0;6.2827,-2.8096,0;5.7606,-1.9838,0;4.0384,1.0994,0;3.1123,-.9479,0;6.1772,5.6336,0;7.6648,5.8261,0;5.6001,4.2491,0;8.5753,4.6341,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.1896,-4.2805,0;3.8943,-4.8519,0;6.6111,-4.7215,0;6.2625,-4.1811,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.9344,-5.682,0;4.2801,-6.223,0;6.3584,-6.1233,0;6.6507,-5.5517,0;2.5791,.9531,0;3.0571,1.3534,0;4.3898,.2671,0;-.321,-.3833,0;4.8857,-3.836,0;2.2586,.2447,0;3.8862,-1.6025,0;9.1983,3.0504,0;9.0139,2.0675,0;9.5975,2.4667,0;7.7078,-.5037,0;7.2287,-1.3814,0;7.9071,-1.1821,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.8616,-7.299,0;3.9555,-7.9998,0;4.6564,-7.9059,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;6.777,-3.8124,0;7.3816,-3.0159,0;7.4776,-3.7164,0;1.5692,-.3163,0;2.2113,-1.083,0;5.1839,-2.6033,0;5.7885,-1.8067,0;.3221,2.3928,0;5.6612,-6.5781,0;1.4446,-1.725,0;6.585,-2.4113,0;
Duplicates	CHEMBL102075_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p7.sdf