CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110640_p7 (11510)

Formula C₃₀H₃₈NO₃

MW 460.64

InChIKey UFAUQZKEVAHHCZ-WUODXSQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 4.51

logP 5.2667

PSA 39.97

MR 139.982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.80857

PM7_Total_Energy_ev -5262.75353

PM7_Electronic_Energy_ev -55513.57168

PM7_Dipole_Debye 8.55484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.545

PM7_LUMO_Energy_ev -3.3

PM7_COSMO_Area_square_ang 453.84

PM7_COSMO_Volue_cubic_ang 592.61

PM7_Electron_Affinity_ev 3.3

PM7_Ionization_Energy_ev 11.545

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -7.4225

PM7_Electronigativity_ev 7.4225

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 6.68205048514251

OPENEYE_Name (1~{R},9~{R},10~{S},17~{R})-17-(cyclopropylmethyl)-3-methoxy-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(cccc5OC)CC3[NH+](CC4)CC6CC6

Canonical_SMILES COc1cccc2c1[C@@]13CC[N@@H+]([C@H](C2)[C@]3(OCCCc2ccccc2)CCC(=O)C1)CC1CC1

InChI 1/C30H37NO3/c1-33-26-11-5-10-24-19-27-30(34-18-6-9-22-7-3-2-4-8-22)15-14-25(32)20-29(30,28(24)26)16-17-31(27)21-23-12-13-23/h2-5,7-8,10-11,23,27H,6,9,12-21H2,1H3/p+1/fC30H38NO3/h31H/q+1

InChI_3D 1S/C30H37NO3/c1-33-26-11-5-10-24-19-27-30(34-18-6-9-22-7-3-2-4-8-22)15-14-25(32)20-29(30,28(24)26)16-17-31(27)21-23-12-13-23/h2-5,7-8,10-11,23,27H,6,9,12-21H2,1H3/p+1/t27-,29-,30-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,29,6,7,27,5,8,18,19,15,17,20,21,30,14,16,28,11,22,9,13,12,23,10,24,25,31,32,33,34/E:(3,4)(7,8)(12,13)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s9;s13;s13;s15;;s18;;s20;s18s19;s14;s10s16s20;s17s23s24;;s11;s22;s27;s29;s21s23s28;d13;s12s26;s25s30;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;/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;1.571,-2.6291,0;5.7985,5.5554,0;.5702,3.7184,0;5.312,4.6817,0;4.8256,3.808,0;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;1.1369,-2.3811,0;2.0052,-2.8772,0;1.323,-3.0633,0;6.2353,5.3122,0;5.3616,5.7986,0;.8258,4.1482,0;.3146,3.2887,0;5.7489,4.4385,0;4.8752,4.9249,0;5.2624,3.5647,0;4.3887,4.0512,0;2.333,3.2518,0;

Duplicates CHEMBL110640_p7;CHEMBL370735_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110640_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110640_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110640_p7.sdf

Formula	C₃₀H₃₈NO₃
MW	460.64
InChIKey	UFAUQZKEVAHHCZ-WUODXSQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	4.51
logP	5.2667
PSA	39.97
MR	139.982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.80857
PM7_Total_Energy_ev	-5262.75353
PM7_Electronic_Energy_ev	-55513.57168
PM7_Dipole_Debye	8.55484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.545
PM7_LUMO_Energy_ev	-3.3
PM7_COSMO_Area_square_ang	453.84
PM7_COSMO_Volue_cubic_ang	592.61
PM7_Electron_Affinity_ev	3.3
PM7_Ionization_Energy_ev	11.545
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-7.4225
PM7_Electronigativity_ev	7.4225
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	6.68205048514251
OPENEYE_Name	(1~{R},9~{R},10~{S},17~{R})-17-(cyclopropylmethyl)-3-methoxy-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(cccc5OC)CC3[NH+](CC4)CC6CC6
Canonical_SMILES	COc1cccc2c1[C@@]13CC[N@@H+]([C@H](C2)[C@]3(OCCCc2ccccc2)CCC(=O)C1)CC1CC1
InChI	1/C30H37NO3/c1-33-26-11-5-10-24-19-27-30(34-18-6-9-22-7-3-2-4-8-22)15-14-25(32)20-29(30,28(24)26)16-17-31(27)21-23-12-13-23/h2-5,7-8,10-11,23,27H,6,9,12-21H2,1H3/p+1/fC30H38NO3/h31H/q+1
InChI_3D	1S/C30H37NO3/c1-33-26-11-5-10-24-19-27-30(34-18-6-9-22-7-3-2-4-8-22)15-14-25(32)20-29(30,28(24)26)16-17-31(27)21-23-12-13-23/h2-5,7-8,10-11,23,27H,6,9,12-21H2,1H3/p+1/t27-,29-,30-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,29,6,7,27,5,8,18,19,15,17,20,21,30,14,16,28,11,22,9,13,12,23,10,24,25,31,32,33,34/E:(3,4)(7,8)(12,13)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s9;s13;s13;s15;;s18;;s20;s18s19;s14;s10s16s20;s17s23s24;;s11;s22;s27;s29;s21s23s28;d13;s12s26;s25s30;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;/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;1.571,-2.6291,0;5.7985,5.5554,0;.5702,3.7184,0;5.312,4.6817,0;4.8256,3.808,0;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;1.1369,-2.3811,0;2.0052,-2.8772,0;1.323,-3.0633,0;6.2353,5.3122,0;5.3616,5.7986,0;.8258,4.1482,0;.3146,3.2887,0;5.7489,4.4385,0;4.8752,4.9249,0;5.2624,3.5647,0;4.3887,4.0512,0;2.333,3.2518,0;
Duplicates	CHEMBL110640_p7;CHEMBL370735_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110640_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110640_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110640_p7.sdf