CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107207_p0_t1 (7667)

Formula C₂₉H₃₃N₂O₂

MW 441.59

InChIKey UDTNSVORAPVAOK-WIWKDEJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 72

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 5.5882

PSA 49.69

MR 138.334

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.6725

PM7_Total_Energy_ev -4961.07001

PM7_Electronic_Energy_ev -52936.20269

PM7_Dipole_Debye 14.26873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.229

PM7_LUMO_Energy_ev -3.384

PM7_COSMO_Area_square_ang 416.07

PM7_COSMO_Volue_cubic_ang 542.4

PM7_Electron_Affinity_ev 3.384

PM7_Ionization_Energy_ev 10.229

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -6.8065

PM7_Electronigativity_ev 6.8065

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 6.768216544923302

OPENEYE_Name (1~{R},13~{R},14~{R},24~{S})-26-isopropyl-19-methoxy-24-methyl-4-aza-24-azoniaheptacyclo[12.7.3.2^{2,13}.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]hexacosa-2(26),3(11),5,7,9,16(21),17,19-octaen-20-ol

SMILES c1ccc2c(c1)c3c([nH]2)C4=C(CC5(C3)C46c7c(ccc(c7O)OC)CC5[NH+](CC6)C)C(C)C

Canonical_SMILES COc1ccc2c(c1O)[C@@]13CC[N@@H+]([C@H](C2)[C@@]23Cc3c(C1=C(C2)C(C)C)[nH]c1c3cccc1)C

InChI 1/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,16,23,30,32H,11-15H2,1-4H3/p+1/fC29H33N2O2/h31H/q+1

InChI_3D 1S/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,16,23,30,32H,11-15H2,1-4H3/p+1/t23-,28+,29+/m1/s1

AuxInfo 1/1/N:25,26,27,28,1,2,3,5,4,6,20,21,17,19,18,29,8,7,16,9,11,12,22,10,15,14,13,24,23,30,31,32,33/E:(1,2)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;s7;d8;d5s7;s6;s10d12;d9;s14;d15;s8;s9;s16;;s20;s17;s10s15s20;s18s19s22s23;;;;;s16s25s26;s11s14;s21s22s27;s13;s12s28;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s31;s32;/rC:;-.5,.866,0;1,0,0;6.9307,1.5601,0;0,1.7321,0;7.2397,2.5111,0;1.5,.866,0;5.9525,1.3522,0;2.4781,1.0739,0;5.2834,2.0953,0;1,1.7321,0;6.5706,3.2543,0;5.5924,3.0464,0;2.5827,2.0685,0;3.4962,2.4752,0;2.6872,1.8874,0;5.6435,.4011,0;3.0181,.7284,0;2.9962,.9364,0;5.2834,2.0953,0;5.9525,1.3522,0;4.6654,.1932,0;4.3052,1.8874,0;3.9962,.9364,0;2.0452,3.1475,0;.7851,2.5054,0;5.7046,-1.3478,0;6.2104,4.9485,0;1.7361,2.1964,0;1.6691,2.4752,0;5.6435,.4011,0;4.9233,3.7895,0;6.8796,4.2053,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;7.2652,1.1885,0;-.25,2.1651,0;7.7288,2.6151,0;6.1386,.3315,0;5.6609,-.0986,0;3.2054,.2648,0;2.594,.4635,0;3.0485,.4391,0;2.5071,.8324,0;5.0961,2.5589,0;5.7074,2.3603,0;6.2603,1.7462,0;6.394,1.1174,0;4.5108,-.2823,0;1.5696,3.302,0;2.5207,2.993,0;2.1997,3.623,0;.6306,2.0299,0;.9396,2.981,0;.3096,2.66,0;6.2043,-1.3304,0;5.2049,-1.3653,0;5.722,-1.8475,0;5.8389,4.6139,0;6.582,5.2831,0;5.8759,5.3201,0;1.5816,1.7209,0;1.5652,2.9643,0;6.1386,.3315,0;4.4342,3.6856,0;

Duplicates CHEMBL107207_p0_t1;CHEMBL107207_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107207_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107207_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107207_p0_t1.sdf

Formula	C₂₉H₃₃N₂O₂
MW	441.59
InChIKey	UDTNSVORAPVAOK-WIWKDEJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	72
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	5.5882
PSA	49.69
MR	138.334
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.6725
PM7_Total_Energy_ev	-4961.07001
PM7_Electronic_Energy_ev	-52936.20269
PM7_Dipole_Debye	14.26873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.229
PM7_LUMO_Energy_ev	-3.384
PM7_COSMO_Area_square_ang	416.07
PM7_COSMO_Volue_cubic_ang	542.4
PM7_Electron_Affinity_ev	3.384
PM7_Ionization_Energy_ev	10.229
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-6.8065
PM7_Electronigativity_ev	6.8065
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	6.768216544923302
OPENEYE_Name	(1~{R},13~{R},14~{R},24~{S})-26-isopropyl-19-methoxy-24-methyl-4-aza-24-azoniaheptacyclo[12.7.3.2^{2,13}.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]hexacosa-2(26),3(11),5,7,9,16(21),17,19-octaen-20-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C4=C(CC5(C3)C46c7c(ccc(c7O)OC)CC5[NH+](CC6)C)C(C)C
Canonical_SMILES	COc1ccc2c(c1O)[C@@]13CC[N@@H+]([C@H](C2)[C@@]23Cc3c(C1=C(C2)C(C)C)[nH]c1c3cccc1)C
InChI	1/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,16,23,30,32H,11-15H2,1-4H3/p+1/fC29H33N2O2/h31H/q+1
InChI_3D	1S/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,16,23,30,32H,11-15H2,1-4H3/p+1/t23-,28+,29+/m1/s1
AuxInfo	1/1/N:25,26,27,28,1,2,3,5,4,6,20,21,17,19,18,29,8,7,16,9,11,12,22,10,15,14,13,24,23,30,31,32,33/E:(1,2)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;s7;d8;d5s7;s6;s10d12;d9;s14;d15;s8;s9;s16;;s20;s17;s10s15s20;s18s19s22s23;;;;;s16s25s26;s11s14;s21s22s27;s13;s12s28;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s31;s32;/rC:;-.5,.866,0;1,0,0;6.9307,1.5601,0;0,1.7321,0;7.2397,2.5111,0;1.5,.866,0;5.9525,1.3522,0;2.4781,1.0739,0;5.2834,2.0953,0;1,1.7321,0;6.5706,3.2543,0;5.5924,3.0464,0;2.5827,2.0685,0;3.4962,2.4752,0;2.6872,1.8874,0;5.6435,.4011,0;3.0181,.7284,0;2.9962,.9364,0;5.2834,2.0953,0;5.9525,1.3522,0;4.6654,.1932,0;4.3052,1.8874,0;3.9962,.9364,0;2.0452,3.1475,0;.7851,2.5054,0;5.7046,-1.3478,0;6.2104,4.9485,0;1.7361,2.1964,0;1.6691,2.4752,0;5.6435,.4011,0;4.9233,3.7895,0;6.8796,4.2053,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;7.2652,1.1885,0;-.25,2.1651,0;7.7288,2.6151,0;6.1386,.3315,0;5.6609,-.0986,0;3.2054,.2648,0;2.594,.4635,0;3.0485,.4391,0;2.5071,.8324,0;5.0961,2.5589,0;5.7074,2.3603,0;6.2603,1.7462,0;6.394,1.1174,0;4.5108,-.2823,0;1.5696,3.302,0;2.5207,2.993,0;2.1997,3.623,0;.6306,2.0299,0;.9396,2.981,0;.3096,2.66,0;6.2043,-1.3304,0;5.2049,-1.3653,0;5.722,-1.8475,0;5.8389,4.6139,0;6.582,5.2831,0;5.8759,5.3201,0;1.5816,1.7209,0;1.5652,2.9643,0;6.1386,.3315,0;4.4342,3.6856,0;
Duplicates	CHEMBL107207_p0_t1;CHEMBL107207_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107207_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107207_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107207_p0_t1.sdf