CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109441_p7 (10141)

Formula C₃₃H₄₄NO₃

MW 502.72

InChIKey SBGANKOPOAKMKT-XUQCGALSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.89

logP 6.437

PSA 39.97

MR 154.403

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.51932

PM7_Total_Energy_ev -5712.7338

PM7_Electronic_Energy_ev -63231.9702

PM7_Dipole_Debye 9.92969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.53

PM7_LUMO_Energy_ev -3.254

PM7_COSMO_Area_square_ang 509.41

PM7_COSMO_Volue_cubic_ang 657.34

PM7_Electron_Affinity_ev 3.254

PM7_Ionization_Energy_ev 11.53

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -7.392

PM7_Electronigativity_ev 7.392

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 6.602424359594007

OPENEYE_Name (1~{R},9~{R},10~{S},17~{R})-3-butoxy-17-(cyclopropylmethyl)-10-(3-phenylpropoxy)-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-13-one

SMILES c1ccc(cc1)CCCOC23CCC(=O)CC24c5c(cccc5OCCCC)CC3[NH+](CC4)CC6CC6

Canonical_SMILES CCCCOc1cccc2c1[C@@]13CC[N@@H+]([C@H](C2)[C@]3(OCCCc2ccccc2)CCC(=O)C1)CC1CC1

InChI 1/C33H43NO3/c1-2-3-20-36-29-13-7-12-27-22-30-33(37-21-8-11-25-9-5-4-6-10-25)17-16-28(35)23-32(33,31(27)29)18-19-34(30)24-26-14-15-26/h4-7,9-10,12-13,26,30H,2-3,8,11,14-24H2,1H3/p+1/fC33H44NO3/h34H/q+1

InChI_3D 1S/C33H43NO3/c1-2-3-20-36-29-13-7-12-27-22-30-33(37-21-8-11-25-9-5-4-6-10-25)17-16-28(35)23-32(33,31(27)29)18-19-34(30)24-26-14-15-26/h4-7,9-10,12-13,26,30H,2-3,8,11,14-24H2,1H3/p+1/t30-,32-,33-/m1/s1

AuxInfo 1/1/N:26,29,31,1,2,3,4,30,6,7,27,5,8,18,19,15,17,20,21,33,32,14,16,28,11,22,9,13,12,23,10,24,25,34,35,36,37/E:(5,6)(9,10)(14,15)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s9;s13;s13;s15;;s18;;s20;s18s19;s14;s10s16s20;s17s23s24;;s11;s22;s26;s27;s29;s30;s31;s21s23s28;d13;s12s33;s25s32;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:7.2629,8.1856,0;7.7789,7.3289,0;6.263,8.1729,0;;.5188,.8993,0;7.2899,6.4507,0;5.774,7.2947,0;.5222,-.8983,0;1.5521,.9024,0;2.0744,.0043,0;6.285,6.4291,0;1.5633,-.8971,0;4.5147,-.3846,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;-.5798,5.5502,0;-1.5668,5.3896,0;2.0743,1.033,0;1.5521,1.931,0;-.9339,4.6129,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;.0827,-5.2339,0;5.7985,5.5554,0;.5702,3.7184,0;.5788,-4.3656,0;5.312,4.6817,0;1.0749,-3.4974,0;4.8256,3.808,0;1.571,-2.6291,0;2.0743,2.8239,0;5.012,-1.2522,0;2.0672,-1.7609,0;4.3391,2.9343,0;7.5062,8.6224,0;8.2788,7.3374,0;6.0069,8.6024,0;-.5,-.0008,0;.2681,1.3319,0;7.5478,6.0223,0;5.274,7.2884,0;.2731,-1.3318,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;-.5733,6.0501,0;-.0885,5.4571,0;-2.0033,5.1457,0;-1.7314,5.8617,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;-1.2605,4.2343,0;3.2971,2.6431,0;.5168,-5.482,0;-.3514,-4.9858,0;-.1654,-5.668,0;6.2353,5.3122,0;5.3616,5.7986,0;.8258,4.1482,0;.3146,3.2887,0;1.0129,-4.6137,0;.1447,-4.1176,0;5.7489,4.4385,0;4.8752,4.9249,0;1.5091,-3.7454,0;.6408,-3.2493,0;5.2624,3.5647,0;4.3887,4.0512,0;2.0052,-2.8772,0;1.1369,-2.3811,0;2.333,3.2518,0;

Duplicates CHEMBL109441_p7;CHEMBL190978_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109441_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109441_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109441_p7.sdf

Formula	C₃₃H₄₄NO₃
MW	502.72
InChIKey	SBGANKOPOAKMKT-XUQCGALSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.89
logP	6.437
PSA	39.97
MR	154.403
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.51932
PM7_Total_Energy_ev	-5712.7338
PM7_Electronic_Energy_ev	-63231.9702
PM7_Dipole_Debye	9.92969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.53
PM7_LUMO_Energy_ev	-3.254
PM7_COSMO_Area_square_ang	509.41
PM7_COSMO_Volue_cubic_ang	657.34
PM7_Electron_Affinity_ev	3.254
PM7_Ionization_Energy_ev	11.53
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-7.392
PM7_Electronigativity_ev	7.392
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	6.602424359594007
OPENEYE_Name	(1~{R},9~{R},10~{S},17~{R})-3-butoxy-17-(cyclopropylmethyl)-10-(3-phenylpropoxy)-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-13-one
SMILES	c1ccc(cc1)CCCOC23CCC(=O)CC24c5c(cccc5OCCCC)CC3[NH+](CC4)CC6CC6
Canonical_SMILES	CCCCOc1cccc2c1[C@@]13CC[N@@H+]([C@H](C2)[C@]3(OCCCc2ccccc2)CCC(=O)C1)CC1CC1
InChI	1/C33H43NO3/c1-2-3-20-36-29-13-7-12-27-22-30-33(37-21-8-11-25-9-5-4-6-10-25)17-16-28(35)23-32(33,31(27)29)18-19-34(30)24-26-14-15-26/h4-7,9-10,12-13,26,30H,2-3,8,11,14-24H2,1H3/p+1/fC33H44NO3/h34H/q+1
InChI_3D	1S/C33H43NO3/c1-2-3-20-36-29-13-7-12-27-22-30-33(37-21-8-11-25-9-5-4-6-10-25)17-16-28(35)23-32(33,31(27)29)18-19-34(30)24-26-14-15-26/h4-7,9-10,12-13,26,30H,2-3,8,11,14-24H2,1H3/p+1/t30-,32-,33-/m1/s1
AuxInfo	1/1/N:26,29,31,1,2,3,4,30,6,7,27,5,8,18,19,15,17,20,21,33,32,14,16,28,11,22,9,13,12,23,10,24,25,34,35,36,37/E:(5,6)(9,10)(14,15)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s9;s13;s13;s15;;s18;;s20;s18s19;s14;s10s16s20;s17s23s24;;s11;s22;s26;s27;s29;s30;s31;s21s23s28;d13;s12s33;s25s32;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:7.2629,8.1856,0;7.7789,7.3289,0;6.263,8.1729,0;;.5188,.8993,0;7.2899,6.4507,0;5.774,7.2947,0;.5222,-.8983,0;1.5521,.9024,0;2.0744,.0043,0;6.285,6.4291,0;1.5633,-.8971,0;4.5147,-.3846,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;-.5798,5.5502,0;-1.5668,5.3896,0;2.0743,1.033,0;1.5521,1.931,0;-.9339,4.6129,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;.0827,-5.2339,0;5.7985,5.5554,0;.5702,3.7184,0;.5788,-4.3656,0;5.312,4.6817,0;1.0749,-3.4974,0;4.8256,3.808,0;1.571,-2.6291,0;2.0743,2.8239,0;5.012,-1.2522,0;2.0672,-1.7609,0;4.3391,2.9343,0;7.5062,8.6224,0;8.2788,7.3374,0;6.0069,8.6024,0;-.5,-.0008,0;.2681,1.3319,0;7.5478,6.0223,0;5.274,7.2884,0;.2731,-1.3318,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;-.5733,6.0501,0;-.0885,5.4571,0;-2.0033,5.1457,0;-1.7314,5.8617,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;-1.2605,4.2343,0;3.2971,2.6431,0;.5168,-5.482,0;-.3514,-4.9858,0;-.1654,-5.668,0;6.2353,5.3122,0;5.3616,5.7986,0;.8258,4.1482,0;.3146,3.2887,0;1.0129,-4.6137,0;.1447,-4.1176,0;5.7489,4.4385,0;4.8752,4.9249,0;1.5091,-3.7454,0;.6408,-3.2493,0;5.2624,3.5647,0;4.3887,4.0512,0;2.0052,-2.8772,0;1.1369,-2.3811,0;2.333,3.2518,0;
Duplicates	CHEMBL109441_p7;CHEMBL190978_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109441_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109441_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109441_p7.sdf