CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188701_p0 (2530693)

Formula C₃₃H₄₁NO₄

MW 515.69

InChIKey KFMMVTGKMIPXLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 38

Number_Rings 8

Number_Bonds 86

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.35

logP 5.2897

PSA 51.16

MR 151.498

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.04553

PM7_Total_Energy_ev -5972.1201

PM7_Electronic_Energy_ev -68570.42498

PM7_Dipole_Debye 2.73737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev 0.258

PM7_COSMO_Area_square_ang 472.21

PM7_COSMO_Volue_cubic_ang 635.51

PM7_Electron_Affinity_ev -0.258

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.0255

PM7_Electronigativity_ev 4.0255

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 1.8915198144041088

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-azahexacyclo[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(CCN4CC7CC7)C(O2)C(CC5)(C(C6)(C)C(c8ccc(cc8)C)O)OC)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CCN([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

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/t25-,28-,29-,30+,31-,32+,33+/m1/s1

AuxInfo 1/0/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)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-7.2242,7.3798,0;-7.8123,8.1886,0;-.9848,5.3368,0;0,5.5104,0;-1.755,7.9254,0;-.9848,5.3368,0;-2.7253,8.1674,0;-6.816,8.2947,0;-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;-5.118,7.8714,0;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;-7.5715,7.0201,0;-6.8098,7.1,0;-7.9506,8.6691,0;-8.2615,7.9691,0;-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;-6.7815,8.7936,0;-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;-5.239,7.3862,0;-4.9971,8.3565,0;.5,3.7604,0;-1.25,3.3274,0;

Duplicates CHEMBL5188701_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p0.sdf

Formula	C₃₃H₄₁NO₄
MW	515.69
InChIKey	KFMMVTGKMIPXLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	38
Number_Rings	8
Number_Bonds	86
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.35
logP	5.2897
PSA	51.16
MR	151.498
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.04553
PM7_Total_Energy_ev	-5972.1201
PM7_Electronic_Energy_ev	-68570.42498
PM7_Dipole_Debye	2.73737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	0.258
PM7_COSMO_Area_square_ang	472.21
PM7_COSMO_Volue_cubic_ang	635.51
PM7_Electron_Affinity_ev	-0.258
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.0255
PM7_Electronigativity_ev	4.0255
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	1.8915198144041088
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-azahexacyclo[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(CCN4CC7CC7)C(O2)C(CC5)(C(C6)(C)C(c8ccc(cc8)C)O)OC)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([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
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/t25-,28-,29-,30+,31-,32+,33+/m1/s1
AuxInfo	1/0/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)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-7.2242,7.3798,0;-7.8123,8.1886,0;-.9848,5.3368,0;0,5.5104,0;-1.755,7.9254,0;-.9848,5.3368,0;-2.7253,8.1674,0;-6.816,8.2947,0;-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;-5.118,7.8714,0;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;-7.5715,7.0201,0;-6.8098,7.1,0;-7.9506,8.6691,0;-8.2615,7.9691,0;-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;-6.7815,8.7936,0;-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;-5.239,7.3862,0;-4.9971,8.3565,0;.5,3.7604,0;-1.25,3.3274,0;
Duplicates	CHEMBL5188701_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188701_p0.sdf