CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109741_p7 (10487)

Formula C₂₈H₃₄NO₃

MW 432.58

InChIKey KAAZUTVTPBFNBZ-CQOVDEIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

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 3.93

logP 4.8341

PSA 39.97

MR 130.368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.21288

PM7_Total_Energy_ev -4962.74042

PM7_Electronic_Energy_ev -50973.97601

PM7_Dipole_Debye 14.53156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.507

PM7_LUMO_Energy_ev -3.325

PM7_COSMO_Area_square_ang 418.16

PM7_COSMO_Volue_cubic_ang 546.01

PM7_Electron_Affinity_ev 3.325

PM7_Ionization_Energy_ev 11.507

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -7.416

PM7_Electronigativity_ev 7.416

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 6.721713028599364

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

SMILES c1ccc(cc1)COc2cccc3c2C45CC(=O)CCC4(C(C3)[NH+](CC5)CC6CC6)OC

Canonical_SMILES CO[C@]12CCC(=O)C[C@]32CC[N@@H+]([C@@H]1Cc1c3c(ccc1)OCc1ccccc1)CC1CC1

InChI 1/C28H33NO3/c1-31-28-13-12-23(30)17-27(28)14-15-29(18-20-10-11-20)25(28)16-22-8-5-9-24(26(22)27)32-19-21-6-3-2-4-7-21/h2-9,20,25H,10-19H2,1H3/p+1/fC28H34NO3/h29H/q+1

InChI_3D 1S/C28H33NO3/c1-31-28-13-12-23(30)17-27(28)14-15-29(18-20-10-11-20)25(28)16-22-8-5-9-24(26(22)27)32-19-21-6-3-2-4-7-21/h2-9,20,25H,10-19H2,1H3/p+1/t25-,27-,28-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,6,7,5,8,18,19,15,17,20,21,14,16,28,27,22,11,9,13,12,23,10,24,25,29,30,32,31/E:(3,4)(6,7)(10,11)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s9;s13;s13;s15;;s18;;s20;s18s19;s14;s10s16s20;s17s23s24;;s11;s22;s21s23s28;d13;s12s27;s25s26;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;/rC:.0775,-5.2429,0;1.0776,-5.2414,0;-.4289,-4.3806,0;;.5188,.8993,0;1.5763,-4.3686,0;.0698,-3.5078,0;.5222,-.8983,0;1.5521,.9024,0;2.0744,.0043,0;1.0749,-3.4974,0;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;4.8256,3.808,0;1.571,-2.6291,0;.5702,3.7184,0;2.0743,2.8239,0;5.012,-1.2522,0;2.0672,-1.7609,0;4.3391,2.9343,0;-.1705,-5.677,0;1.3289,-5.6736,0;-.9289,-4.3835,0;-.5,-.0008,0;.2681,1.3319,0;2.0763,-4.3678,0;-.1834,-3.0767,0;.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;5.2624,3.5647,0;4.3887,4.0512,0;5.0688,4.2448,0;2.0052,-2.8772,0;1.1369,-2.3811,0;.8258,4.1482,0;.3146,3.2887,0;2.333,3.2518,0;

Duplicates CHEMBL109741_p7;CHEMBL372439_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109741_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109741_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109741_p7.sdf

Formula	C₂₈H₃₄NO₃
MW	432.58
InChIKey	KAAZUTVTPBFNBZ-CQOVDEIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
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	3.93
logP	4.8341
PSA	39.97
MR	130.368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.21288
PM7_Total_Energy_ev	-4962.74042
PM7_Electronic_Energy_ev	-50973.97601
PM7_Dipole_Debye	14.53156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.507
PM7_LUMO_Energy_ev	-3.325
PM7_COSMO_Area_square_ang	418.16
PM7_COSMO_Volue_cubic_ang	546.01
PM7_Electron_Affinity_ev	3.325
PM7_Ionization_Energy_ev	11.507
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-7.416
PM7_Electronigativity_ev	7.416
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	6.721713028599364
OPENEYE_Name	(1~{R},9~{R},10~{S},17~{R})-3-benzyloxy-17-(cyclopropylmethyl)-10-methoxy-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-13-one
SMILES	c1ccc(cc1)COc2cccc3c2C45CC(=O)CCC4(C(C3)[NH+](CC5)CC6CC6)OC
Canonical_SMILES	CO[C@]12CCC(=O)C[C@]32CC[N@@H+]([C@@H]1Cc1c3c(ccc1)OCc1ccccc1)CC1CC1
InChI	1/C28H33NO3/c1-31-28-13-12-23(30)17-27(28)14-15-29(18-20-10-11-20)25(28)16-22-8-5-9-24(26(22)27)32-19-21-6-3-2-4-7-21/h2-9,20,25H,10-19H2,1H3/p+1/fC28H34NO3/h29H/q+1
InChI_3D	1S/C28H33NO3/c1-31-28-13-12-23(30)17-27(28)14-15-29(18-20-10-11-20)25(28)16-22-8-5-9-24(26(22)27)32-19-21-6-3-2-4-7-21/h2-9,20,25H,10-19H2,1H3/p+1/t25-,27-,28-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,6,7,5,8,18,19,15,17,20,21,14,16,28,27,22,11,9,13,12,23,10,24,25,29,30,32,31/E:(3,4)(6,7)(10,11)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s9;s13;s13;s15;;s18;;s20;s18s19;s14;s10s16s20;s17s23s24;;s11;s22;s21s23s28;d13;s12s27;s25s26;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;/rC:.0775,-5.2429,0;1.0776,-5.2414,0;-.4289,-4.3806,0;;.5188,.8993,0;1.5763,-4.3686,0;.0698,-3.5078,0;.5222,-.8983,0;1.5521,.9024,0;2.0744,.0043,0;1.0749,-3.4974,0;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;4.8256,3.808,0;1.571,-2.6291,0;.5702,3.7184,0;2.0743,2.8239,0;5.012,-1.2522,0;2.0672,-1.7609,0;4.3391,2.9343,0;-.1705,-5.677,0;1.3289,-5.6736,0;-.9289,-4.3835,0;-.5,-.0008,0;.2681,1.3319,0;2.0763,-4.3678,0;-.1834,-3.0767,0;.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;5.2624,3.5647,0;4.3887,4.0512,0;5.0688,4.2448,0;2.0052,-2.8772,0;1.1369,-2.3811,0;.8258,4.1482,0;.3146,3.2887,0;2.333,3.2518,0;
Duplicates	CHEMBL109741_p7;CHEMBL372439_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109741_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109741_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109741_p7.sdf