CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195803_t1 (2538536)

Formula C₃₇H₄₃NO₅

MW 581.75

InChIKey FLVJSYCWBDJOQE-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 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.22

logP 7.5086

PSA 88.62

MR 169.695

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.26168

PM7_Total_Energy_ev -6786.5662

PM7_Electronic_Energy_ev -74662.97874

PM7_Dipole_Debye 2.02459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.042

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 547.6

PM7_COSMO_Volue_cubic_ang 704.62

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.042

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -4.288

PM7_Electronigativity_ev 4.288

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 2.4489802876931273

OPENEYE_Name (17~{S},18~{S},22~{S},23~{S},26~{S})-22-(3-hydroxy-5,5-dimethyl-4-oxo-2-furyl)-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-hexaen-21-one

SMILES c1c2c3c([nH]c2cc4c1C=C5C4=CC(OC5(C)C)(C)C)C6(C(C3)CCC7C6(CCC(=O)C7C8=C(C(=O)C(O8)(C)C)O)C)C

Canonical_SMILES O=C1CC[C@]2([C@H]([C@H]1C1=C(O)C(=O)C(O1)(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/h13-14,16-17,19,24,28,38,40H,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/h13-14,16-17,19,24,28,38,40H,9-12,15H2,1-8H3/t19-,24-,28+,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;;s13;s13;;s6;s14;s15;s18;s19;s13d16;s16;s17s20;s8s24;s10;s12;s14s21s25;s23;s25;s26;s26;s27;s27;s28;s29;s29;s7s8;d15;s16;s22s29;s26s27;d23;s1;s2;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;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;s40;/rC:-7.7022,3.4976,0;-7.9797,1.5169,0;-6.9139,2.8822,0;-8.6292,3.1226,0;-8.768,2.1322,0;-5.9292,3.0563,0;-7.0527,1.8919,0;-5.4594,2.1735,0;-9.5282,3.5606,0;-10.2823,1.1099,0;-9.7527,1.9582,0;-10.2226,2.8409,0;-1.9711,1.4919,0;-2.7593,2.1072,0;-2.1098,.5016,0;;-5.2348,3.7759,0;-2.6206,3.0976,0;-3.0369,.1266,0;-3.4088,3.7129,0;-3.8251,.7419,0;-.3065,.9518,0;1.0015,0,0;-4.3359,3.3379,0;-4.4746,2.3476,0;-11.2817,1.1444,0;-11.222,2.8754,0;-3.6864,1.7322,0;1.3133,.9518,0;-3.5476,2.7226,0;-11.0374,-.5885,0;-12.9458,.6029,0;-12.8448,3.5303,0;-10.8588,4.5873,0;-5.3087,1.076,0;2.1899,2.4664,0;2.2261,.5435,0;-6.1537,1.4539,0;-1.3216,-.1138,0;-.5888,-.8082,0;.5008,1.5426,0;-11.7515,2.0272,0;1.5883,-.8097,0;-7.6328,3.9927,0;-8.0491,1.0217,0;-9.6152,4.0529,0;-10.0474,.6685,0;-1.7365,1.9335,0;-2.8287,1.6121,0;-5.629,4.0836,0;-4.9701,4.2,0;-2.386,3.5391,0;-2.145,2.9432,0;-2.7717,-.2973,0;-3.4083,-.2081,0;-3.674,4.1368,0;-3.0374,4.0476,0;-4.0597,.3003,0;-4.3007,.8962,0;-4.7772,3.103,0;-3.7351,3.1861,0;-3.3601,2.2591,0;-3.0841,2.9101,0;-10.5423,-.5187,0;-11.5325,-.6582,0;-10.9676,-1.0836,0;-12.7911,.1275,0;-13.1005,1.0784,0;-13.4213,.4482,0;-13.0319,3.0667,0;-12.6577,3.994,0;-13.3085,3.7174,0;-11.348,4.6911,0;-10.3697,4.4836,0;-10.7551,5.0765,0;-5.1212,.6125,0;-5.4962,1.5395,0;-5.7722,.8885,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;-6.0667,.9615,0;-.3861,-1.2653,0;

Duplicates CHEMBL5195803_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t1.sdf

Formula	C₃₇H₄₃NO₅
MW	581.75
InChIKey	FLVJSYCWBDJOQE-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	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.22
logP	7.5086
PSA	88.62
MR	169.695
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.26168
PM7_Total_Energy_ev	-6786.5662
PM7_Electronic_Energy_ev	-74662.97874
PM7_Dipole_Debye	2.02459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.042
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	547.6
PM7_COSMO_Volue_cubic_ang	704.62
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.042
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-4.288
PM7_Electronigativity_ev	4.288
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	2.4489802876931273
OPENEYE_Name	(17~{S},18~{S},22~{S},23~{S},26~{S})-22-(3-hydroxy-5,5-dimethyl-4-oxo-2-furyl)-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-hexaen-21-one
SMILES	c1c2c3c([nH]c2cc4c1C=C5C4=CC(OC5(C)C)(C)C)C6(C(C3)CCC7C6(CCC(=O)C7C8=C(C(=O)C(O8)(C)C)O)C)C
Canonical_SMILES	O=C1CC[C@]2([C@H]([C@H]1C1=C(O)C(=O)C(O1)(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/h13-14,16-17,19,24,28,38,40H,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/h13-14,16-17,19,24,28,38,40H,9-12,15H2,1-8H3/t19-,24-,28+,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;;s13;s13;;s6;s14;s15;s18;s19;s13d16;s16;s17s20;s8s24;s10;s12;s14s21s25;s23;s25;s26;s26;s27;s27;s28;s29;s29;s7s8;d15;s16;s22s29;s26s27;d23;s1;s2;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;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;s40;/rC:-7.7022,3.4976,0;-7.9797,1.5169,0;-6.9139,2.8822,0;-8.6292,3.1226,0;-8.768,2.1322,0;-5.9292,3.0563,0;-7.0527,1.8919,0;-5.4594,2.1735,0;-9.5282,3.5606,0;-10.2823,1.1099,0;-9.7527,1.9582,0;-10.2226,2.8409,0;-1.9711,1.4919,0;-2.7593,2.1072,0;-2.1098,.5016,0;;-5.2348,3.7759,0;-2.6206,3.0976,0;-3.0369,.1266,0;-3.4088,3.7129,0;-3.8251,.7419,0;-.3065,.9518,0;1.0015,0,0;-4.3359,3.3379,0;-4.4746,2.3476,0;-11.2817,1.1444,0;-11.222,2.8754,0;-3.6864,1.7322,0;1.3133,.9518,0;-3.5476,2.7226,0;-11.0374,-.5885,0;-12.9458,.6029,0;-12.8448,3.5303,0;-10.8588,4.5873,0;-5.3087,1.076,0;2.1899,2.4664,0;2.2261,.5435,0;-6.1537,1.4539,0;-1.3216,-.1138,0;-.5888,-.8082,0;.5008,1.5426,0;-11.7515,2.0272,0;1.5883,-.8097,0;-7.6328,3.9927,0;-8.0491,1.0217,0;-9.6152,4.0529,0;-10.0474,.6685,0;-1.7365,1.9335,0;-2.8287,1.6121,0;-5.629,4.0836,0;-4.9701,4.2,0;-2.386,3.5391,0;-2.145,2.9432,0;-2.7717,-.2973,0;-3.4083,-.2081,0;-3.674,4.1368,0;-3.0374,4.0476,0;-4.0597,.3003,0;-4.3007,.8962,0;-4.7772,3.103,0;-3.7351,3.1861,0;-3.3601,2.2591,0;-3.0841,2.9101,0;-10.5423,-.5187,0;-11.5325,-.6582,0;-10.9676,-1.0836,0;-12.7911,.1275,0;-13.1005,1.0784,0;-13.4213,.4482,0;-13.0319,3.0667,0;-12.6577,3.994,0;-13.3085,3.7174,0;-11.348,4.6911,0;-10.3697,4.4836,0;-10.7551,5.0765,0;-5.1212,.6125,0;-5.4962,1.5395,0;-5.7722,.8885,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;-6.0667,.9615,0;-.3861,-1.2653,0;
Duplicates	CHEMBL5195803_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195803_t1.sdf