CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195803_t0 (2538535)

Formula C₃₇H₄₃NO₅

MW 581.75

InChIKey ZLKOFMPVPKOPAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 43

Number_Rings 8

Number_Bonds 93

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.86

logP 6.5327

PSA 88.62

MR 169.285

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.26965

PM7_Total_Energy_ev -6786.88781

PM7_Electronic_Energy_ev -73431.70236

PM7_Dipole_Debye 2.5655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.143

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 553.58

PM7_COSMO_Volue_cubic_ang 708.67

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.143

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 2.541727634722591

OPENEYE_Name (17~{S},18~{S},26~{S})-22-[(2~{S},4~{R})-4-hydroxy-5,5-dimethyl-3-oxo-tetrahydrofuran-2-yl]-7,7,9,9,17,18-hexamethyl-8-oxa-15-azaheptacyclo[14.11.0.0^{2,14}.0^{4,12}.0^{6,11}.0^{17,26}.0^{18,23}]heptacosa-1(16),2,4(12),5,10,13,22-heptaen-21-one

SMILES c1c2c3c([nH]c2cc4c1C=C5C4=CC(OC5(C)C)(C)C)C6(C(C3)CCC7=C(C(=O)CCC76C)C8C(=O)C(C(O8)(C)C)O)C

Canonical_SMILES O=C1CC[C@]2(C(=C1[C@@H]1OC([C@H](C1=O)O)(C)C)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cc1c(c3)C2=CC(C)(C)OC(C2=C1)(C)C)C

InChI 1/C37H43NO5/c1-33(2)17-23-20-16-26-21(13-18(20)14-25(23)34(3,4)43-33)22-15-19-9-10-24-28(30-29(40)32(41)35(5,6)42-30)27(39)11-12-36(24,7)37(19,8)31(22)38-26/h13-14,16-17,19,30,32,38,41H,9-12,15H2,1-8H3

InChI_3D 1S/C37H43NO5/c1-33(2)17-23-20-16-26-21(13-18(20)14-25(23)34(3,4)43-33)22-15-19-9-10-24-28(30-29(40)32(41)35(5,6)42-30)27(39)11-12-36(24,7)37(19,8)31(22)38-26/h13-14,16-17,19,30,32,38,41H,9-12,15H2,1-8H3/t19-,30-,32-,36-,37+/m0/s1

AuxInfo 1/0/N:31,32,33,34,36,37,35,30,20,18,19,21,1,9,17,2,10,4,24,5,3,6,11,14,12,7,15,13,16,22,8,23,26,27,29,28,25,38,39,40,43,41,42/E:(1,2)(3,4)(5,6)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;s3;d2s3;d6;s4;;s5d10;d9s11;;d13;s13;;s6;s14;s15;s18;s19;s13s16;s16;s17s20;s8s24;s10;s12;s14s21s25;s23;s25;s26;s26;s27;s27;s28;s29;s29;s7s8;d15;d16;s22s29;s26s27;s23;s1;s2;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s43;/rC:-7.0161,2.3559,0;-7.2263,.367,0;-6.2074,1.7676,0;-7.9299,1.9497,0;-8.035,.9553,0;-5.2292,1.975,0;-6.3126,.7732,0;-4.7297,1.1086,0;-8.8432,2.357,0;-9.5138,-.1178,0;-9.0133,.7479,0;-9.5128,1.6143,0;-1.2203,.5456,0;-2.029,1.1339,0;-1.3254,-.4488,0;;-4.5596,2.7177,0;-1.9238,2.1283,0;-2.2392,-.855,0;-2.7325,2.7166,0;-3.0479,-.2668,0;-.3065,.9518,0;1.0015,0,0;-3.6463,2.3104,0;-3.7514,1.316,0;-10.5138,-.1172,0;-10.5128,1.6149,0;-2.9427,.7277,0;1.3133,.9518,0;-4.1163,-.3956,0;-10.211,-1.8408,0;-12.1586,-.7147,0;-12.1569,2.2144,0;-10.2078,3.3381,0;-2.1341,.1394,0;1.8142,1.8173,0;2.9108,.2372,0;-5.3993,.3659,0;-.5167,-1.0371,0;-.5888,-.8082,0;.5008,1.5426,0;-11.0133,.7491,0;.8962,-.9944,0;-6.9635,2.8531,0;-7.2789,-.1302,0;-8.9469,2.8461,0;-9.2641,-.551,0;-4.9639,3.0118,0;-4.3093,3.1506,0;-1.7044,2.5776,0;-1.4433,1.9902,0;-1.9599,-1.2697,0;-2.5991,-1.2021,0;-3.0118,3.1313,0;-2.3726,3.0637,0;-3.2673,-.716,0;-3.5284,-.1287,0;-.5571,1.3845,0;1.4904,-.1047,0;-4.0794,2.0607,0;-3.6273,-.4998,0;-4.6053,-.2913,0;-4.2205,-.8846,0;-9.7185,-1.7543,0;-10.7034,-1.9273,0;-10.1244,-2.3332,0;-11.9879,-1.1847,0;-12.3294,-.2448,0;-12.6286,-.8855,0;-12.3282,1.7446,0;-11.9856,2.6841,0;-12.6266,2.3857,0;-10.7002,3.4252,0;-9.7155,3.251,0;-10.1207,3.8304,0;-2.4282,-.2649,0;-1.8399,.5438,0;-1.7297,-.1547,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;-5.2956,-.1232,0;1.3004,-1.2887,0;

Duplicates CHEMBL5195803_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t0.sdf

Formula	C₃₇H₄₃NO₅
MW	581.75
InChIKey	ZLKOFMPVPKOPAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	43
Number_Rings	8
Number_Bonds	93
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.86
logP	6.5327
PSA	88.62
MR	169.285
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.26965
PM7_Total_Energy_ev	-6786.88781
PM7_Electronic_Energy_ev	-73431.70236
PM7_Dipole_Debye	2.5655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.143
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	553.58
PM7_COSMO_Volue_cubic_ang	708.67
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.143
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	2.541727634722591
OPENEYE_Name	(17~{S},18~{S},26~{S})-22-[(2~{S},4~{R})-4-hydroxy-5,5-dimethyl-3-oxo-tetrahydrofuran-2-yl]-7,7,9,9,17,18-hexamethyl-8-oxa-15-azaheptacyclo[14.11.0.0^{2,14}.0^{4,12}.0^{6,11}.0^{17,26}.0^{18,23}]heptacosa-1(16),2,4(12),5,10,13,22-heptaen-21-one
SMILES	c1c2c3c([nH]c2cc4c1C=C5C4=CC(OC5(C)C)(C)C)C6(C(C3)CCC7=C(C(=O)CCC76C)C8C(=O)C(C(O8)(C)C)O)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1[C@@H]1OC([C@H](C1=O)O)(C)C)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cc1c(c3)C2=CC(C)(C)OC(C2=C1)(C)C)C
InChI	1/C37H43NO5/c1-33(2)17-23-20-16-26-21(13-18(20)14-25(23)34(3,4)43-33)22-15-19-9-10-24-28(30-29(40)32(41)35(5,6)42-30)27(39)11-12-36(24,7)37(19,8)31(22)38-26/h13-14,16-17,19,30,32,38,41H,9-12,15H2,1-8H3
InChI_3D	1S/C37H43NO5/c1-33(2)17-23-20-16-26-21(13-18(20)14-25(23)34(3,4)43-33)22-15-19-9-10-24-28(30-29(40)32(41)35(5,6)42-30)27(39)11-12-36(24,7)37(19,8)31(22)38-26/h13-14,16-17,19,30,32,38,41H,9-12,15H2,1-8H3/t19-,30-,32-,36-,37+/m0/s1
AuxInfo	1/0/N:31,32,33,34,36,37,35,30,20,18,19,21,1,9,17,2,10,4,24,5,3,6,11,14,12,7,15,13,16,22,8,23,26,27,29,28,25,38,39,40,43,41,42/E:(1,2)(3,4)(5,6)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;s3;d2s3;d6;s4;;s5d10;d9s11;;d13;s13;;s6;s14;s15;s18;s19;s13s16;s16;s17s20;s8s24;s10;s12;s14s21s25;s23;s25;s26;s26;s27;s27;s28;s29;s29;s7s8;d15;d16;s22s29;s26s27;s23;s1;s2;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s43;/rC:-7.0161,2.3559,0;-7.2263,.367,0;-6.2074,1.7676,0;-7.9299,1.9497,0;-8.035,.9553,0;-5.2292,1.975,0;-6.3126,.7732,0;-4.7297,1.1086,0;-8.8432,2.357,0;-9.5138,-.1178,0;-9.0133,.7479,0;-9.5128,1.6143,0;-1.2203,.5456,0;-2.029,1.1339,0;-1.3254,-.4488,0;;-4.5596,2.7177,0;-1.9238,2.1283,0;-2.2392,-.855,0;-2.7325,2.7166,0;-3.0479,-.2668,0;-.3065,.9518,0;1.0015,0,0;-3.6463,2.3104,0;-3.7514,1.316,0;-10.5138,-.1172,0;-10.5128,1.6149,0;-2.9427,.7277,0;1.3133,.9518,0;-4.1163,-.3956,0;-10.211,-1.8408,0;-12.1586,-.7147,0;-12.1569,2.2144,0;-10.2078,3.3381,0;-2.1341,.1394,0;1.8142,1.8173,0;2.9108,.2372,0;-5.3993,.3659,0;-.5167,-1.0371,0;-.5888,-.8082,0;.5008,1.5426,0;-11.0133,.7491,0;.8962,-.9944,0;-6.9635,2.8531,0;-7.2789,-.1302,0;-8.9469,2.8461,0;-9.2641,-.551,0;-4.9639,3.0118,0;-4.3093,3.1506,0;-1.7044,2.5776,0;-1.4433,1.9902,0;-1.9599,-1.2697,0;-2.5991,-1.2021,0;-3.0118,3.1313,0;-2.3726,3.0637,0;-3.2673,-.716,0;-3.5284,-.1287,0;-.5571,1.3845,0;1.4904,-.1047,0;-4.0794,2.0607,0;-3.6273,-.4998,0;-4.6053,-.2913,0;-4.2205,-.8846,0;-9.7185,-1.7543,0;-10.7034,-1.9273,0;-10.1244,-2.3332,0;-11.9879,-1.1847,0;-12.3294,-.2448,0;-12.6286,-.8855,0;-12.3282,1.7446,0;-11.9856,2.6841,0;-12.6266,2.3857,0;-10.7002,3.4252,0;-9.7155,3.251,0;-10.1207,3.8304,0;-2.4282,-.2649,0;-1.8399,.5438,0;-1.7297,-.1547,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;-5.2956,-.1232,0;1.3004,-1.2887,0;
Duplicates	CHEMBL5195803_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t0.sdf