CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199796_p7 (2542789)

Formula C₃₃H₄₀NO₄

MW 514.68

InChIKey OSDBSGOACMICOL-LVIBNDAWNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 8

Number_Bonds 85

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.46

logP 5.6532

PSA 49.2

MR 151.72

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.14814

PM7_Total_Energy_ev -5952.74394

PM7_Electronic_Energy_ev -67578.53832

PM7_Dipole_Debye 12.35662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.967

PM7_LUMO_Energy_ev -3.185

PM7_COSMO_Area_square_ang 477.83

PM7_COSMO_Volue_cubic_ang 626.65

PM7_Electron_Affinity_ev 3.185

PM7_Ionization_Energy_ev 10.967

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -7.076

PM7_Electronigativity_ev 7.076

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 6.434049858648162

OPENEYE_Name [(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-16-yl]-(p-tolyl)methanone

SMILES c1cc(ccc1C(=O)C2(CC34CCC2(C5C36c7c(ccc(c7O5)OC)CC4[NH+](CC6)CC8CC8)OC)C)C

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@]24CC[C@@]1(OC)[C@](C2)(C)C(=O)c1ccc(cc1)C)CC1CC1

InChI 1/C33H39NO4/c1-20-5-9-22(10-6-20)28(35)30(2)19-31-13-14-33(30,37-4)29-32(31)15-16-34(18-21-7-8-21)25(31)17-23-11-12-24(36-3)27(38-29)26(23)32/h5-6,9-12,21,25,29H,7-8,13-19H2,1-4H3/p+1/fC33H40NO4/h34H/q+1

InChI_3D 1S/C33H39NO4/c1-20-5-9-22(10-6-20)28(35)30(2)19-31-13-14-33(30,37-4)29-32(31)15-16-34(18-21-7-8-21)25(31)17-23-11-12-24(36-3)27(38-29)26(23)32/h5-6,9-12,21,25,29H,7-8,13-19H2,1-4H3/p+1/t25-,29-,30+,31-,32+,33+/m1/s1

AuxInfo 1/1/N:29,30,31,32,4,5,15,16,1,2,3,6,17,18,19,21,14,33,20,10,22,7,8,12,23,9,11,13,24,26,27,25,28,34,35,37,38,36/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;s7;s8;;s15;;s17;;;s19;s15s16;s14;;s9s19s24;s13s20;s17s20s23s25;s18s24s26;s10;s26;;;s22;s21s23s33;d13;s11s24;s12s31;s28s32;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-3.1485,-7.033,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1188,-6.7911,0;;-2.4539,-6.3137,0;-2.7295,-5.3524,0;0,2.0104,0;-3.6998,-5.1105,0;-4.3945,-5.8299,0;0,-1.75,0;-1.4836,-6.5556,0;2.1146,-7.7926,0;2.3905,-8.7538,0;-.8728,-3.391,0;-1.5155,-2.625,0;-2.7295,-5.3524,0;-.8728,-3.391,0;-2.4539,-6.3137,0;1.4181,-8.5128,0;-.7889,-5.8363,0;-2.8424,-3.7383,0;-2.1996,-4.5044,0;-1.5155,-2.625,0;-1.2148,-4.3307,0;-2.5004,-2.7986,0;0,3.0104,0;-2.1141,-.9805,0;-6.0594,-6.3073,0;-4.268,-.692,0;-.0328,-7.5342,0;-1.4836,-6.5556,0;.866,-2.25,0;-3.7696,-4.1129,0;-5.3648,-5.5879,0;-3.6252,-1.4581,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0107,-7.5137,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4661,-7.1508,0;-1.6869,-7.0124,0;-1.069,-6.8352,0;2.5639,-7.5734,0;1.8208,-7.388,0;2.3562,-9.2526,0;2.8878,-8.7011,0;-.4397,-3.641,0;-.5514,-3.008,0;-1.0825,-2.375,0;-1.6866,-2.1552,0;-3.0234,-4.9479,0;-3.1789,-5.5716,0;-.4397,-3.641,0;-.5514,-3.008,0;-2.9511,-6.366,0;-2.4887,-6.8125,0;1.215,-8.9697,0;-.3038,-5.9572,0;-3.202,-3.391,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-1.6442,-.8095,0;-2.2851,-.5107,0;-2.5839,-1.1515,0;-5.6997,-6.6546,0;-6.4191,-5.9599,0;-6.4067,-6.6669,0;-4.651,-1.0134,0;-3.885,-.3706,0;-4.5894,-.309,0;.2468,-7.1197,0;-.3123,-7.9487,0;-1.6869,-7.0124,0;

Duplicates CHEMBL5199796_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199796_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199796_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199796_p7.sdf

Formula	C₃₃H₄₀NO₄
MW	514.68
InChIKey	OSDBSGOACMICOL-LVIBNDAWNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	8
Number_Bonds	85
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.46
logP	5.6532
PSA	49.2
MR	151.72
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.14814
PM7_Total_Energy_ev	-5952.74394
PM7_Electronic_Energy_ev	-67578.53832
PM7_Dipole_Debye	12.35662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.967
PM7_LUMO_Energy_ev	-3.185
PM7_COSMO_Area_square_ang	477.83
PM7_COSMO_Volue_cubic_ang	626.65
PM7_Electron_Affinity_ev	3.185
PM7_Ionization_Energy_ev	10.967
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-7.076
PM7_Electronigativity_ev	7.076
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	6.434049858648162
OPENEYE_Name	[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azoniahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-16-yl]-(p-tolyl)methanone
SMILES	c1cc(ccc1C(=O)C2(CC34CCC2(C5C36c7c(ccc(c7O5)OC)CC4[NH+](CC6)CC8CC8)OC)C)C
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@]24CC[C@@]1(OC)[C@](C2)(C)C(=O)c1ccc(cc1)C)CC1CC1
InChI	1/C33H39NO4/c1-20-5-9-22(10-6-20)28(35)30(2)19-31-13-14-33(30,37-4)29-32(31)15-16-34(18-21-7-8-21)25(31)17-23-11-12-24(36-3)27(38-29)26(23)32/h5-6,9-12,21,25,29H,7-8,13-19H2,1-4H3/p+1/fC33H40NO4/h34H/q+1
InChI_3D	1S/C33H39NO4/c1-20-5-9-22(10-6-20)28(35)30(2)19-31-13-14-33(30,37-4)29-32(31)15-16-34(18-21-7-8-21)25(31)17-23-11-12-24(36-3)27(38-29)26(23)32/h5-6,9-12,21,25,29H,7-8,13-19H2,1-4H3/p+1/t25-,29-,30+,31-,32+,33+/m1/s1
AuxInfo	1/1/N:29,30,31,32,4,5,15,16,1,2,3,6,17,18,19,21,14,33,20,10,22,7,8,12,23,9,11,13,24,26,27,25,28,34,35,37,38,36/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s9;s6d11;s7;s8;;s15;;s17;;;s19;s15s16;s14;;s9s19s24;s13s20;s17s20s23s25;s18s24s26;s10;s26;;;s22;s21s23s33;d13;s11s24;s12s31;s28s32;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-3.1485,-7.033,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1188,-6.7911,0;;-2.4539,-6.3137,0;-2.7295,-5.3524,0;0,2.0104,0;-3.6998,-5.1105,0;-4.3945,-5.8299,0;0,-1.75,0;-1.4836,-6.5556,0;2.1146,-7.7926,0;2.3905,-8.7538,0;-.8728,-3.391,0;-1.5155,-2.625,0;-2.7295,-5.3524,0;-.8728,-3.391,0;-2.4539,-6.3137,0;1.4181,-8.5128,0;-.7889,-5.8363,0;-2.8424,-3.7383,0;-2.1996,-4.5044,0;-1.5155,-2.625,0;-1.2148,-4.3307,0;-2.5004,-2.7986,0;0,3.0104,0;-2.1141,-.9805,0;-6.0594,-6.3073,0;-4.268,-.692,0;-.0328,-7.5342,0;-1.4836,-6.5556,0;.866,-2.25,0;-3.7696,-4.1129,0;-5.3648,-5.5879,0;-3.6252,-1.4581,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0107,-7.5137,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4661,-7.1508,0;-1.6869,-7.0124,0;-1.069,-6.8352,0;2.5639,-7.5734,0;1.8208,-7.388,0;2.3562,-9.2526,0;2.8878,-8.7011,0;-.4397,-3.641,0;-.5514,-3.008,0;-1.0825,-2.375,0;-1.6866,-2.1552,0;-3.0234,-4.9479,0;-3.1789,-5.5716,0;-.4397,-3.641,0;-.5514,-3.008,0;-2.9511,-6.366,0;-2.4887,-6.8125,0;1.215,-8.9697,0;-.3038,-5.9572,0;-3.202,-3.391,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-1.6442,-.8095,0;-2.2851,-.5107,0;-2.5839,-1.1515,0;-5.6997,-6.6546,0;-6.4191,-5.9599,0;-6.4067,-6.6669,0;-4.651,-1.0134,0;-3.885,-.3706,0;-4.5894,-.309,0;.2468,-7.1197,0;-.3123,-7.9487,0;-1.6869,-7.0124,0;
Duplicates	CHEMBL5199796_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199796_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199796_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199796_p7.sdf