CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188701_p7 (2530694)

Formula C₃₃H₄₂NO₄

MW 516.7

InChIKey KFMMVTGKMIPXLM-XZXZKKQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 8

Number_Bonds 87

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.35

logP 5.5039

PSA 52.36

MR 152.461

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.31202

PM7_Total_Energy_ev -5979.76666

PM7_Electronic_Energy_ev -69006.3729

PM7_Dipole_Debye 12.5055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.99

PM7_LUMO_Energy_ev -3.216

PM7_COSMO_Area_square_ang 473.31

PM7_COSMO_Volue_cubic_ang 635.37

PM7_Electron_Affinity_ev 3.216

PM7_Ionization_Energy_ev 10.99

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -7.103

PM7_Electronigativity_ev 7.103

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 6.489916259325958

OPENEYE_Name (~{R})-[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{S})-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)methanol

SMILES c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)(C)C(c8ccc(cc8)C)O)OC)OC

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

InChI 1/C33H41NO4/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/h5-6,9-12,21,25,28-29,35H,7-8,13-19H2,1-4H3/p+1/fC33H42NO4/h34H/q+1

InChI_3D 1S/C33H41NO4/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/h5-6,9-12,21,25,28-29,35H,7-8,13-19H2,1-4H3/p+1/t25-,28-,29-,30+,31-,32+,33+/m1/s1

AuxInfo 1/1/N:28,29,30,31,2,3,14,15,4,5,1,6,16,17,18,20,13,32,19,9,21,10,7,12,22,8,11,33,23,27,25,24,26,34,36,37,38,35/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;d7;s2d3;s4d5;s8;s6d11;s7;;s14;;s16;;;s18;s14s15;s13;;s8s18s23;s16s19s22s24;s17s23;s19s26;s9;s27;;;s21;s10s27;s20s22s32;s11s23;s33;s12s30;s26s31;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s36;s34;/rC:-3.001,9.1286,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3063,9.848,0;-2.7253,8.1674,0;-1.755,7.9254,0;;0,2.0104,0;-1.0604,8.6448,0;-1.336,9.606,0;-3.42,7.448,0;-6.2903,4.9504,0;-7.2607,5.192,0;-.9848,5.3368,0;0,5.5104,0;-1.755,7.9254,0;-.9848,5.3368,0;-2.7253,8.1674,0;-6.5658,5.9137,0;-3.1444,6.4868,0;-.3008,7.2161,0;-1.2856,7.0425,0;-1.6276,6.1028,0;.342,6.4501,0;0,5.5104,0;0,-1,0;1.7234,5.2065,0;.3289,10.0835,0;3.0502,6.9276,0;-4.9929,6.6809,0;0,3.7604,0;-3.42,7.448,0;-.1616,8.2064,0;-1,3.7604,0;-.6414,10.3254,0;2.0654,6.754,0;-3.4861,9.2496,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4441,10.3286,0;-3.7139,7.8525,0;-3.8694,7.2288,0;-6.3252,4.4517,0;-5.793,5.0025,0;-7.6755,5.4712,0;-7.4637,4.7351,0;-1.4178,5.0868,0;-.8138,4.8669,0;0,5.0104,0;.4924,5.4236,0;-1.2578,7.9777,0;-1.7202,8.4242,0;-1.4178,5.0868,0;-.8138,4.8669,0;-2.522,8.6241,0;-3.1399,8.447,0;-6.86,6.318,0;-3.4917,6.1271,0;.1799,7.354,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.6366,4.7141,0;1.8102,5.6989,0;2.2158,5.1197,0;.208,9.5983,0;.4499,10.5686,0;.8141,9.9625,0;3.1371,6.4352,0;2.9634,7.42,0;3.5426,7.0145,0;-4.7737,6.2315,0;-5.2121,7.1303,0;.5,3.7604,0;-1.25,3.3274,0;-3.7139,7.8525,0;

Duplicates CHEMBL5188701_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p7.sdf

Formula	C₃₃H₄₂NO₄
MW	516.7
InChIKey	KFMMVTGKMIPXLM-XZXZKKQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	8
Number_Bonds	87
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.35
logP	5.5039
PSA	52.36
MR	152.461
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.31202
PM7_Total_Energy_ev	-5979.76666
PM7_Electronic_Energy_ev	-69006.3729
PM7_Dipole_Debye	12.5055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.99
PM7_LUMO_Energy_ev	-3.216
PM7_COSMO_Area_square_ang	473.31
PM7_COSMO_Volue_cubic_ang	635.37
PM7_Electron_Affinity_ev	3.216
PM7_Ionization_Energy_ev	10.99
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-7.103
PM7_Electronigativity_ev	7.103
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	6.489916259325958
OPENEYE_Name	(~{R})-[(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{S})-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)methanol
SMILES	c1cc(c2c3c1CC4C56C3(CC[NH+]4CC7CC7)C(O2)C(CC5)(C(C6)(C)C(c8ccc(cc8)C)O)OC)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([C@H](C2)[C@@]24CC[C@@]1(OC)[C@](C2)(C)[C@@H](c1ccc(cc1)C)O)CC1CC1
InChI	1/C33H41NO4/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/h5-6,9-12,21,25,28-29,35H,7-8,13-19H2,1-4H3/p+1/fC33H42NO4/h34H/q+1
InChI_3D	1S/C33H41NO4/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/h5-6,9-12,21,25,28-29,35H,7-8,13-19H2,1-4H3/p+1/t25-,28-,29-,30+,31-,32+,33+/m1/s1
AuxInfo	1/1/N:28,29,30,31,2,3,14,15,4,5,1,6,16,17,18,20,13,32,19,9,21,10,7,12,22,8,11,33,23,27,25,24,26,34,36,37,38,35/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;d7;s2d3;s4d5;s8;s6d11;s7;;s14;;s16;;;s18;s14s15;s13;;s8s18s23;s16s19s22s24;s17s23;s19s26;s9;s27;;;s21;s10s27;s20s22s32;s11s23;s33;s12s30;s26s31;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s36;s34;/rC:-3.001,9.1286,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3063,9.848,0;-2.7253,8.1674,0;-1.755,7.9254,0;;0,2.0104,0;-1.0604,8.6448,0;-1.336,9.606,0;-3.42,7.448,0;-6.2903,4.9504,0;-7.2607,5.192,0;-.9848,5.3368,0;0,5.5104,0;-1.755,7.9254,0;-.9848,5.3368,0;-2.7253,8.1674,0;-6.5658,5.9137,0;-3.1444,6.4868,0;-.3008,7.2161,0;-1.2856,7.0425,0;-1.6276,6.1028,0;.342,6.4501,0;0,5.5104,0;0,-1,0;1.7234,5.2065,0;.3289,10.0835,0;3.0502,6.9276,0;-4.9929,6.6809,0;0,3.7604,0;-3.42,7.448,0;-.1616,8.2064,0;-1,3.7604,0;-.6414,10.3254,0;2.0654,6.754,0;-3.4861,9.2496,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4441,10.3286,0;-3.7139,7.8525,0;-3.8694,7.2288,0;-6.3252,4.4517,0;-5.793,5.0025,0;-7.6755,5.4712,0;-7.4637,4.7351,0;-1.4178,5.0868,0;-.8138,4.8669,0;0,5.0104,0;.4924,5.4236,0;-1.2578,7.9777,0;-1.7202,8.4242,0;-1.4178,5.0868,0;-.8138,4.8669,0;-2.522,8.6241,0;-3.1399,8.447,0;-6.86,6.318,0;-3.4917,6.1271,0;.1799,7.354,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.6366,4.7141,0;1.8102,5.6989,0;2.2158,5.1197,0;.208,9.5983,0;.4499,10.5686,0;.8141,9.9625,0;3.1371,6.4352,0;2.9634,7.42,0;3.5426,7.0145,0;-4.7737,6.2315,0;-5.2121,7.1303,0;.5,3.7604,0;-1.25,3.3274,0;-3.7139,7.8525,0;
Duplicates	CHEMBL5188701_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p7.sdf