CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102075_p0 (2239)

Formula C₃₃H₄₉N₉O₃

MW 619.81

InChIKey GTPAICSKPOIEBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.89

logP 2.6641

PSA 85.68

MR 190.265

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.13334

PM7_Total_Energy_ev -7274.55027

PM7_Electronic_Energy_ev -85712.18103

PM7_Dipole_Debye 1.84678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 602.98

PM7_COSMO_Volue_cubic_ang 774.25

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 2.9154453642384106

OPENEYE_Name (17~{R},19~{S},22~{S})-10,14-dimethyl-19-[[methyl-(1-methyl-4-piperidyl)amino]methyl]-17-[[methyl-(1-methyl-4-piperidyl)amino]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)CN(C6CCN(CC6)C)C)CN(C7CCN(CC7)C)C

Canonical_SMILES CN1CCC(CC1)N(C[C@H]1O[C@H](CO[C@@H]2N1C(=O)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)CN(C1CCN(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

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/t24-,27+,32-/m0/s1

AuxInfo 1/0/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)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.2269,-9.7169,0;-1.0216,-10.3239,0;-.3552,-8.7252,0;-1.9446,-9.9392,0;-1.2782,-8.3404,0;-1.6099,-7.3971,0;-2.0729,-8.9474,0;-1.6514,-5.6655,0;-2.6096,-7.421,0;-2.6511,-5.6895,0;-2.6927,-3.9579,0;-.8675,.4975,0;.8675,.4975,0;-3.0368,-.9111,0;-4.6948,-.3997,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7406,.0495,0;-4.3985,.5609,0;.5363,-4.2155,0;-1.1723,-4.7878,0;;-4.0124,-1.1307,0;.4377,-3.2204,0;-1.35,-2.9946,0;-3.8392,-8.7109,0;-4.9213,-4.8776,0;0,3.0104,0;-3.1251,1.7459,0;2.1086,-1.169,0;-3.9388,-3.5405,0;.7807,-2.281,0;-2.3421,-2.8693,0;-1.1308,-6.5193,0;-3.1303,-6.5672,0;-2.8958,-8.3792,0;-3.1718,-4.8357,0;-1.6929,-3.934,0;0,2.0104,0;-3.4199,.7903,0;1.1236,-1.3417,0;-3.3342,-2.744,0;-3.2133,-3.1041,0;-.1802,-4.9131,0;-.4018,-2.677,0;.2347,-9.9093,0;-.9574,-10.8198,0;.0422,-8.4217,0;-2.3419,-10.2427,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.0129,-1.4105,0;-2.5408,-.9737,0;-5.1399,-.172,0;-4.9959,-.7988,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.2961,-.1795,0;-2.4371,.4469,0;-4.4254,1.0602,0;-4.8947,.6221,0;1.0104,-4.0567,0;.7966,-4.6424,0;-.9007,-4.368,0;-.321,-.3833,0;-4.4322,-1.4024,0;.9338,-3.283,0;-1.3993,-2.497,0;-4.005,-8.2392,0;-3.6733,-9.1826,0;-4.3108,-8.8768,0;-4.9093,-5.3775,0;-4.9332,-4.3778,0;-5.4211,-4.8896,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.6029,1.8933,0;-2.6473,1.5985,0;-2.9777,2.2237,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;-3.5406,-3.8428,0;-4.2411,-3.9388,0;-4.3371,-3.2382,0;.311,-2.1096,0;1.2503,-2.4525,0;-2.2795,-2.3732,0;-2.4048,-3.3654,0;

Duplicates CHEMBL102075_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p0.sdf

Formula	C₃₃H₄₉N₉O₃
MW	619.81
InChIKey	GTPAICSKPOIEBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.89
logP	2.6641
PSA	85.68
MR	190.265
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.13334
PM7_Total_Energy_ev	-7274.55027
PM7_Electronic_Energy_ev	-85712.18103
PM7_Dipole_Debye	1.84678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	602.98
PM7_COSMO_Volue_cubic_ang	774.25
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	2.9154453642384106
OPENEYE_Name	(17~{R},19~{S},22~{S})-10,14-dimethyl-19-[[methyl-(1-methyl-4-piperidyl)amino]methyl]-17-[[methyl-(1-methyl-4-piperidyl)amino]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)CN(C6CCN(CC6)C)C)CN(C7CCN(CC7)C)C
Canonical_SMILES	CN1CCC(CC1)N(C[C@H]1O[C@H](CO[C@@H]2N1C(=O)N(c1c2nc2c(n1)n(c1c2cccc1)C)C)CN(C1CCN(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
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/t24-,27+,32-/m0/s1
AuxInfo	1/0/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)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.2269,-9.7169,0;-1.0216,-10.3239,0;-.3552,-8.7252,0;-1.9446,-9.9392,0;-1.2782,-8.3404,0;-1.6099,-7.3971,0;-2.0729,-8.9474,0;-1.6514,-5.6655,0;-2.6096,-7.421,0;-2.6511,-5.6895,0;-2.6927,-3.9579,0;-.8675,.4975,0;.8675,.4975,0;-3.0368,-.9111,0;-4.6948,-.3997,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7406,.0495,0;-4.3985,.5609,0;.5363,-4.2155,0;-1.1723,-4.7878,0;;-4.0124,-1.1307,0;.4377,-3.2204,0;-1.35,-2.9946,0;-3.8392,-8.7109,0;-4.9213,-4.8776,0;0,3.0104,0;-3.1251,1.7459,0;2.1086,-1.169,0;-3.9388,-3.5405,0;.7807,-2.281,0;-2.3421,-2.8693,0;-1.1308,-6.5193,0;-3.1303,-6.5672,0;-2.8958,-8.3792,0;-3.1718,-4.8357,0;-1.6929,-3.934,0;0,2.0104,0;-3.4199,.7903,0;1.1236,-1.3417,0;-3.3342,-2.744,0;-3.2133,-3.1041,0;-.1802,-4.9131,0;-.4018,-2.677,0;.2347,-9.9093,0;-.9574,-10.8198,0;.0422,-8.4217,0;-2.3419,-10.2427,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.0129,-1.4105,0;-2.5408,-.9737,0;-5.1399,-.172,0;-4.9959,-.7988,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.2961,-.1795,0;-2.4371,.4469,0;-4.4254,1.0602,0;-4.8947,.6221,0;1.0104,-4.0567,0;.7966,-4.6424,0;-.9007,-4.368,0;-.321,-.3833,0;-4.4322,-1.4024,0;.9338,-3.283,0;-1.3993,-2.497,0;-4.005,-8.2392,0;-3.6733,-9.1826,0;-4.3108,-8.8768,0;-4.9093,-5.3775,0;-4.9332,-4.3778,0;-5.4211,-4.8896,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.6029,1.8933,0;-2.6473,1.5985,0;-2.9777,2.2237,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;-3.5406,-3.8428,0;-4.2411,-3.9388,0;-4.3371,-3.2382,0;.311,-2.1096,0;1.2503,-2.4525,0;-2.2795,-2.3732,0;-2.4048,-3.3654,0;
Duplicates	CHEMBL102075_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102075_p0.sdf