CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105827_s0_p7_t0 (6073)

Formula C₃₀H₃₄N₃O₆

MW 532.62

InChIKey PDLDCRKROORTJW-MWLLNPLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.98

logP 4.538

PSA 129.73

MR 149.087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.05121

PM7_Total_Energy_ev -6460.06566

PM7_Electronic_Energy_ev -66800.39246

PM7_Dipole_Debye 15.01075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.67

PM7_LUMO_Energy_ev -3.578

PM7_COSMO_Area_square_ang 493.07

PM7_COSMO_Volue_cubic_ang 623.73

PM7_Electron_Affinity_ev 3.578

PM7_Ionization_Energy_ev 11.67

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -7.624

PM7_Electronigativity_ev 7.624

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 7.183066732575383

OPENEYE_Name ~{N}-[(3~{S},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-7~{a}-methyl-7-oxo-2,3,4,5,6,13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a}-yl]-3-(4-nitrophenyl)propanamide

SMILES c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC6CC6)C(O2)(C(=O)CC5)C)NC(=O)CCc7ccc(cc7)[N+](=O)[O-])O

Canonical_SMILES O=C(N[C@@]12CCC(=O)[C@@]3([C@@]42CC[N@H+]([C@@H]1Cc1c4c(O3)c(cc1)O)CC1CC1)C)CCc1ccc(cc1)[N](=O)O

InChI 1/C30H33N3O6/c1-28-24(35)12-13-30(31-25(36)11-6-18-4-8-21(9-5-18)33(37)38)23-16-20-7-10-22(34)27(39-28)26(20)29(28,30)14-15-32(23)17-19-2-3-19/h4-5,7-10,19,23,34H,2-3,6,11-17H2,1H3,(H,31,36)/p+1/fC30H34N3O6/h31-32H/q+1

InChI_3D 1S/C30H34N3O6/c1-28-24(35)12-13-30(31-25(36)11-6-18-4-8-21(9-5-18)33(37)38)23-16-20-7-10-22(34)27(39-28)26(20)29(28,30)14-15-32(23)17-19-2-3-19/h4-5,7-10,19,23,34H,2-3,6,11-17H2,1H3,(H,31,36)(H,37,38)/p+1/t23-,28-,29-,30+/m1/s1

AuxInfo 1/1/N:27,18,19,2,3,28,1,4,5,6,29,16,17,20,21,15,30,9,22,7,10,12,23,13,14,8,11,25,24,26,32,31,33,39,35,36,34,37,38/E:(2,3)(4,5)(8,9)(37,38)/F:m/E:m/CRV:33.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;d7;s2d3;s4d5;s8;s6d11;;;s7;s13;s16;;s18;;s20;s18s19;s15;s8s20;s13s24;s17s23s24;s25;s9;s14s28;s22;s21s23s30;s14s26;s10;s33;d13;d14;d33;s11s25;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s27;s27;s28;s28;s29;s29;s30;s30;s32;s39;s31;/rC:.8648,-.5226,0;4.2113,-1.185,0;4.2288,.5499,0;5.2164,-1.1952,0;5.2339,.5397,0;;.8474,-1.5281,0;-.0369,-2.0184,0;3.7225,-.3126,0;5.7328,-.3328,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7126,-1.2923,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.0423,-3.0217,0;-.9106,-3.5298,0;.8239,-3.5335,0;-1.8544,-3.8602,0;2.7226,-.3025,0;1.7226,-.2924,0;3.6711,-4.9077,0;2.5608,-3.5551,0;.8415,-1.7836,0;6.7328,-.3429,0;7.224,-1.2139,0;-1.7759,-5.0372,0;2.5735,-1.8011,0;7.2415,.518,0;-1.7134,-2.5237,0;-1.7409,.0255,0;1.3024,-.2807,0;3.9563,-1.6151,0;3.9825,.985,0;5.4608,-1.6314,0;5.487,.971,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;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;5.2173,-6.0154,0;1.69,-3.542,0;-1.6892,-4.3321,0;-2.0196,-3.3883,0;-2.3264,-4.0254,0;2.7276,.1975,0;2.7176,-.8025,0;1.7277,.2076,0;1.2227,-.2874,0;3.2847,-5.225,0;4.0576,-4.5905,0;.4111,-1.5292,0;-2.1784,-.2165,0;2.8865,-3.1757,0;

Duplicates CHEMBL105827_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p7_t0.sdf

Formula	C₃₀H₃₄N₃O₆
MW	532.62
InChIKey	PDLDCRKROORTJW-MWLLNPLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.98
logP	4.538
PSA	129.73
MR	149.087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.05121
PM7_Total_Energy_ev	-6460.06566
PM7_Electronic_Energy_ev	-66800.39246
PM7_Dipole_Debye	15.01075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.67
PM7_LUMO_Energy_ev	-3.578
PM7_COSMO_Area_square_ang	493.07
PM7_COSMO_Volue_cubic_ang	623.73
PM7_Electron_Affinity_ev	3.578
PM7_Ionization_Energy_ev	11.67
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-7.624
PM7_Electronigativity_ev	7.624
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	7.183066732575383
OPENEYE_Name	~{N}-[(3~{S},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-7~{a}-methyl-7-oxo-2,3,4,5,6,13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a}-yl]-3-(4-nitrophenyl)propanamide
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC6CC6)C(O2)(C(=O)CC5)C)NC(=O)CCc7ccc(cc7)[N+](=O)[O-])O
Canonical_SMILES	O=C(N[C@@]12CCC(=O)[C@@]3([C@@]42CC[N@H+]([C@@H]1Cc1c4c(O3)c(cc1)O)CC1CC1)C)CCc1ccc(cc1)[N](=O)O
InChI	1/C30H33N3O6/c1-28-24(35)12-13-30(31-25(36)11-6-18-4-8-21(9-5-18)33(37)38)23-16-20-7-10-22(34)27(39-28)26(20)29(28,30)14-15-32(23)17-19-2-3-19/h4-5,7-10,19,23,34H,2-3,6,11-17H2,1H3,(H,31,36)/p+1/fC30H34N3O6/h31-32H/q+1
InChI_3D	1S/C30H34N3O6/c1-28-24(35)12-13-30(31-25(36)11-6-18-4-8-21(9-5-18)33(37)38)23-16-20-7-10-22(34)27(39-28)26(20)29(28,30)14-15-32(23)17-19-2-3-19/h4-5,7-10,19,23,34H,2-3,6,11-17H2,1H3,(H,31,36)(H,37,38)/p+1/t23-,28-,29-,30+/m1/s1
AuxInfo	1/1/N:27,18,19,2,3,28,1,4,5,6,29,16,17,20,21,15,30,9,22,7,10,12,23,13,14,8,11,25,24,26,32,31,33,39,35,36,34,37,38/E:(2,3)(4,5)(8,9)(37,38)/F:m/E:m/CRV:33.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;d7;s2d3;s4d5;s8;s6d11;;;s7;s13;s16;;s18;;s20;s18s19;s15;s8s20;s13s24;s17s23s24;s25;s9;s14s28;s22;s21s23s30;s14s26;s10;s33;d13;d14;d33;s11s25;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s27;s27;s27;s28;s28;s29;s29;s30;s30;s32;s39;s31;/rC:.8648,-.5226,0;4.2113,-1.185,0;4.2288,.5499,0;5.2164,-1.1952,0;5.2339,.5397,0;;.8474,-1.5281,0;-.0369,-2.0184,0;3.7225,-.3126,0;5.7328,-.3328,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7126,-1.2923,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.0423,-3.0217,0;-.9106,-3.5298,0;.8239,-3.5335,0;-1.8544,-3.8602,0;2.7226,-.3025,0;1.7226,-.2924,0;3.6711,-4.9077,0;2.5608,-3.5551,0;.8415,-1.7836,0;6.7328,-.3429,0;7.224,-1.2139,0;-1.7759,-5.0372,0;2.5735,-1.8011,0;7.2415,.518,0;-1.7134,-2.5237,0;-1.7409,.0255,0;1.3024,-.2807,0;3.9563,-1.6151,0;3.9825,.985,0;5.4608,-1.6314,0;5.487,.971,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;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;5.2173,-6.0154,0;1.69,-3.542,0;-1.6892,-4.3321,0;-2.0196,-3.3883,0;-2.3264,-4.0254,0;2.7276,.1975,0;2.7176,-.8025,0;1.7277,.2076,0;1.2227,-.2874,0;3.2847,-5.225,0;4.0576,-4.5905,0;.4111,-1.5292,0;-2.1784,-.2165,0;2.8865,-3.1757,0;
Duplicates	CHEMBL105827_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105827_s0_p7_t0.sdf