CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109786_p7 (10544)

Formula C₃₀H₃₄NO₄

MW 472.6

InChIKey UCEYZOMMMQJYCR-NGHKWLSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.8739

PSA 57.04

MR 140.5

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.335

PM7_Total_Energy_ev -5503.44148

PM7_Electronic_Energy_ev -56115.67567

PM7_Dipole_Debye 15.70948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.393

PM7_LUMO_Energy_ev -3.326

PM7_COSMO_Area_square_ang 461.35

PM7_COSMO_Volue_cubic_ang 587.06

PM7_Electron_Affinity_ev 3.326

PM7_Ionization_Energy_ev 11.393

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -7.3595

PM7_Electronigativity_ev 7.3595

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 6.714049863641998

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

SMILES c1ccc(cc1)C=CC(=O)Oc2cccc3c2C45CC(=O)CCC4(C(C3)[NH+](CC5)CC6CC6)OC

Canonical_SMILES CO[C@]12CCC(=O)C[C@]32CC[N@@H+]([C@@H]1Cc1c3c(ccc1)OC(=O)/C=C/c1ccccc1)CC1CC1

InChI 1/C30H33NO4/c1-34-30-15-14-24(32)19-29(30)16-17-31(20-22-10-11-22)26(30)18-23-8-5-9-25(28(23)29)35-27(33)13-12-21-6-3-2-4-7-21/h2-9,12-13,22,26H,10-11,14-20H2,1H3/p+1/fC30H34NO4/h31H/q+1

InChI_3D 1S/C30H33NO4/c1-34-30-15-14-24(32)19-29(30)16-17-31(20-22-10-11-22)26(30)18-23-8-5-9-25(28(23)29)35-27(33)13-12-21-6-3-2-4-7-21/h2-9,12-13,22,26H,10-11,14-20H2,1H3/p+1/b13-12+/t26-,29-,30-/m1/s1

AuxInfo 1/1/N:29,1,2,3,4,5,6,7,8,21,22,14,15,18,20,23,24,17,19,30,9,25,10,13,12,26,16,11,27,28,31,32,33,35,34/E:(3,4)(6,7)(10,11)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;;s9;w14;s15;s10;s13;s13;s18;;s21;;s23;s21s22;s17;s11s19s23;s20s26s27;;s25;s24s26s30;d13;d16;s12s16;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s29;s30;s30;s31;/rC:3.0956,-6.9615,0;3.5943,-6.0947,0;2.0956,-6.9689,0;;3.0878,-5.2264,0;1.5891,-6.1006,0;.5188,.8993,0;.5222,-.8983,0;2.0827,-5.2249,0;1.5521,.9024,0;2.0744,.0043,0;1.5633,-.8971,0;4.5147,-.3846,0;1.5788,-4.3612,0;2.0749,-3.4929,0;1.571,-2.6291,0;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;.5702,3.7184,0;2.0743,2.8239,0;5.012,-1.2522,0;.5711,-2.6336,0;2.0672,-1.7609,0;4.3391,2.9343,0;3.3476,-7.3934,0;4.0943,-6.0931,0;1.8482,-7.4034,0;-.5,-.0008,0;3.3371,-4.793,0;1.0892,-6.1043,0;.2681,1.3319,0;.2731,-1.3318,0;1.0788,-4.3634,0;2.5749,-3.4907,0;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;.8258,4.1482,0;.3146,3.2887,0;2.333,3.2518,0;

Duplicates CHEMBL109786_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p7.sdf

Formula	C₃₀H₃₄NO₄
MW	472.6
InChIKey	UCEYZOMMMQJYCR-NGHKWLSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.8739
PSA	57.04
MR	140.5
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.335
PM7_Total_Energy_ev	-5503.44148
PM7_Electronic_Energy_ev	-56115.67567
PM7_Dipole_Debye	15.70948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.393
PM7_LUMO_Energy_ev	-3.326
PM7_COSMO_Area_square_ang	461.35
PM7_COSMO_Volue_cubic_ang	587.06
PM7_Electron_Affinity_ev	3.326
PM7_Ionization_Energy_ev	11.393
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-7.3595
PM7_Electronigativity_ev	7.3595
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	6.714049863641998
OPENEYE_Name	[(1~{R},9~{R},10~{S},17~{R})-17-(cyclopropylmethyl)-10-methoxy-13-oxo-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-3-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)Oc2cccc3c2C45CC(=O)CCC4(C(C3)[NH+](CC5)CC6CC6)OC
Canonical_SMILES	CO[C@]12CCC(=O)C[C@]32CC[N@@H+]([C@@H]1Cc1c3c(ccc1)OC(=O)/C=C/c1ccccc1)CC1CC1
InChI	1/C30H33NO4/c1-34-30-15-14-24(32)19-29(30)16-17-31(20-22-10-11-22)26(30)18-23-8-5-9-25(28(23)29)35-27(33)13-12-21-6-3-2-4-7-21/h2-9,12-13,22,26H,10-11,14-20H2,1H3/p+1/fC30H34NO4/h31H/q+1
InChI_3D	1S/C30H33NO4/c1-34-30-15-14-24(32)19-29(30)16-17-31(20-22-10-11-22)26(30)18-23-8-5-9-25(28(23)29)35-27(33)13-12-21-6-3-2-4-7-21/h2-9,12-13,22,26H,10-11,14-20H2,1H3/p+1/b13-12+/t26-,29-,30-/m1/s1
AuxInfo	1/1/N:29,1,2,3,4,5,6,7,8,21,22,14,15,18,20,23,24,17,19,30,9,25,10,13,12,26,16,11,27,28,31,32,33,35,34/E:(3,4)(6,7)(10,11)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;d8s11;;s9;w14;s15;s10;s13;s13;s18;;s21;;s23;s21s22;s17;s11s19s23;s20s26s27;;s25;s24s26s30;d13;d16;s12s16;s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s29;s30;s30;s31;/rC:3.0956,-6.9615,0;3.5943,-6.0947,0;2.0956,-6.9689,0;;3.0878,-5.2264,0;1.5891,-6.1006,0;.5188,.8993,0;.5222,-.8983,0;2.0827,-5.2249,0;1.5521,.9024,0;2.0744,.0043,0;1.5633,-.8971,0;4.5147,-.3846,0;1.5788,-4.3612,0;2.0749,-3.4929,0;1.571,-2.6291,0;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;.5702,3.7184,0;2.0743,2.8239,0;5.012,-1.2522,0;.5711,-2.6336,0;2.0672,-1.7609,0;4.3391,2.9343,0;3.3476,-7.3934,0;4.0943,-6.0931,0;1.8482,-7.4034,0;-.5,-.0008,0;3.3371,-4.793,0;1.0892,-6.1043,0;.2681,1.3319,0;.2731,-1.3318,0;1.0788,-4.3634,0;2.5749,-3.4907,0;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;.8258,4.1482,0;.3146,3.2887,0;2.333,3.2518,0;
Duplicates	CHEMBL109786_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109786_p7.sdf