CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107157_s0_p0_t1 (7616)

Formula C₃₀H₃₀N₃O₆

MW 528.58

InChIKey UFCMYJRMNDFUEW-YWEYDRLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.68

logP 4.4161

PSA 114.89

MR 150.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.9836

PM7_Total_Energy_ev -6407.73989

PM7_Electronic_Energy_ev -63679.01397

PM7_Dipole_Debye 14.68093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.38

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 491.84

PM7_COSMO_Volue_cubic_ang 605.24

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 11.38

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -7.672

PM7_Electronigativity_ev 7.672

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 7.936837108953614

OPENEYE_Name (~{E})-~{N}-[(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{R})-3-(cyclopropylmethyl)-9-methoxy-7-oxo-1,2,3,4,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NC23C=CC(=O)C4C25c6c(ccc(c6O4)OC)CC3[NH+](CC5)CC7CC7)N(=O)=O

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@]4(C=CC1=O)NC(=O)/C=C/c1ccc(cc1)N(=O)=O)CC1CC1

InChI 1/C30H29N3O6/c1-38-23-10-7-20-16-24-30(31-25(35)11-6-18-4-8-21(9-5-18)33(36)37)13-12-22(34)28-29(30,26(20)27(23)39-28)14-15-32(24)17-19-2-3-19/h4-13,19,24,28H,2-3,14-17H2,1H3,(H,31,35)/p+1/fC30H30N3O6/h31-32H/q+1

InChI_3D 1S/C30H29N3O6/c1-38-23-10-7-20-16-24-30(31-25(35)11-6-18-4-8-21(9-5-18)33(36)37)13-12-22(34)28-29(30,26(20)27(23)39-28)14-15-32(24)17-19-2-3-19/h4-13,19,24,28H,2-3,14-17H2,1H3,(H,31,35)/p+1/b11-6+/t24-,28+,29+,30-/m1/s1

AuxInfo 1/1/N:29,20,21,1,2,16,3,4,5,6,17,13,14,22,23,19,30,7,25,8,10,15,12,26,18,9,11,24,27,28,31,33,32,34,35,36,37,39,38/E:(2,3)(4,5)(8,9)(36,37)/F:m/E:m/CRV:33.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;d13;s13;s7;w16;s17;s8;;s20;;s22;s15;s20s21;s19;s9s22s24;s14s26s27;;s25;s18s28;s10;s23s26s30;d15;d18;d32;d32;s11s24;s12s29;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s29;s29;s30;s30;s31;s33;/rC:-4.1427,-2.3558,0;-3.2904,-3.8671,0;.8648,-.5226,0;-5.0182,-2.8496,0;-4.1659,-4.3609,0;;-3.2832,-2.8671,0;.8474,-1.5281,0;-.0369,-2.0184,0;-5.0343,-3.8547,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;-1.7589,-2.0074,0;-.898,-2.5161,0;-.027,-2.0248,0;1.7083,-2.0368,0;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;-3.2585,-.0716,0;3.6711,-4.9077,0;.834,-2.5336,0;-5.9053,-4.3459,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-.0169,-1.0249,0;-6.7663,-3.8372,0;-5.9154,-5.3458,0;-1.7134,-2.5237,0;-2.3834,.4124,0;-4.1369,-1.8559,0;-2.8596,-4.1208,0;1.3024,-.2807,0;-5.448,-2.594,0;-4.1695,-4.8608,0;.0093,.4999,0;-.0423,-5.5338,0;1.2589,-4.7861,0;-1.7539,-1.5074,0;-.903,-3.0161,0;1.8845,-1.5689,0;2.1996,-2.1295,0;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;5.2173,-6.0154,0;1.69,-3.542,0;-3.0165,-.5091,0;-3.5005,.3659,0;-3.696,-.3136,0;3.2847,-5.225,0;4.0576,-4.5905,0;1.2695,-2.2879,0;2.8865,-3.1757,0;

Duplicates CHEMBL107157_s0_p0_t1;CHEMBL107157_s0_p7_t0;CHEMBL107157_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107157_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107157_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107157_s0_p0_t1.sdf

Formula	C₃₀H₃₀N₃O₆
MW	528.58
InChIKey	UFCMYJRMNDFUEW-YWEYDRLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.68
logP	4.4161
PSA	114.89
MR	150.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.9836
PM7_Total_Energy_ev	-6407.73989
PM7_Electronic_Energy_ev	-63679.01397
PM7_Dipole_Debye	14.68093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.38
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	491.84
PM7_COSMO_Volue_cubic_ang	605.24
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	11.38
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-7.672
PM7_Electronigativity_ev	7.672
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	7.936837108953614
OPENEYE_Name	(~{E})-~{N}-[(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{R})-3-(cyclopropylmethyl)-9-methoxy-7-oxo-1,2,3,4,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a}-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NC23C=CC(=O)C4C25c6c(ccc(c6O4)OC)CC3[NH+](CC5)CC7CC7)N(=O)=O
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@]4(C=CC1=O)NC(=O)/C=C/c1ccc(cc1)N(=O)=O)CC1CC1
InChI	1/C30H29N3O6/c1-38-23-10-7-20-16-24-30(31-25(35)11-6-18-4-8-21(9-5-18)33(36)37)13-12-22(34)28-29(30,26(20)27(23)39-28)14-15-32(24)17-19-2-3-19/h4-13,19,24,28H,2-3,14-17H2,1H3,(H,31,35)/p+1/fC30H30N3O6/h31-32H/q+1
InChI_3D	1S/C30H29N3O6/c1-38-23-10-7-20-16-24-30(31-25(35)11-6-18-4-8-21(9-5-18)33(36)37)13-12-22(34)28-29(30,26(20)27(23)39-28)14-15-32(24)17-19-2-3-19/h4-13,19,24,28H,2-3,14-17H2,1H3,(H,31,35)/p+1/b11-6+/t24-,28+,29+,30-/m1/s1
AuxInfo	1/1/N:29,20,21,1,2,16,3,4,5,6,17,13,14,22,23,19,30,7,25,8,10,15,12,26,18,9,11,24,27,28,31,33,32,34,35,36,37,39,38/E:(2,3)(4,5)(8,9)(36,37)/F:m/E:m/CRV:33.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;;d13;s13;s7;w16;s17;s8;;s20;;s22;s15;s20s21;s19;s9s22s24;s14s26s27;;s25;s18s28;s10;s23s26s30;d15;d18;d32;d32;s11s24;s12s29;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s29;s29;s30;s30;s31;s33;/rC:-4.1427,-2.3558,0;-3.2904,-3.8671,0;.8648,-.5226,0;-5.0182,-2.8496,0;-4.1659,-4.3609,0;;-3.2832,-2.8671,0;.8474,-1.5281,0;-.0369,-2.0184,0;-5.0343,-3.8547,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;-1.7589,-2.0074,0;-.898,-2.5161,0;-.027,-2.0248,0;1.7083,-2.0368,0;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;-3.2585,-.0716,0;3.6711,-4.9077,0;.834,-2.5336,0;-5.9053,-4.3459,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-.0169,-1.0249,0;-6.7663,-3.8372,0;-5.9154,-5.3458,0;-1.7134,-2.5237,0;-2.3834,.4124,0;-4.1369,-1.8559,0;-2.8596,-4.1208,0;1.3024,-.2807,0;-5.448,-2.594,0;-4.1695,-4.8608,0;.0093,.4999,0;-.0423,-5.5338,0;1.2589,-4.7861,0;-1.7539,-1.5074,0;-.903,-3.0161,0;1.8845,-1.5689,0;2.1996,-2.1295,0;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;5.2173,-6.0154,0;1.69,-3.542,0;-3.0165,-.5091,0;-3.5005,.3659,0;-3.696,-.3136,0;3.2847,-5.225,0;4.0576,-4.5905,0;1.2695,-2.2879,0;2.8865,-3.1757,0;
Duplicates	CHEMBL107157_s0_p0_t1;CHEMBL107157_s0_p7_t0;CHEMBL107157_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107157_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107157_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107157_s0_p0_t1.sdf