CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193357 (2535842)

Formula C₃₂H₄₃NO₅

MW 521.7

InChIKey SRDDHXPSSAEGPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 4.4458

PSA 87.07

MR 153.191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.42623

PM7_Total_Energy_ev -6173.25096

PM7_Electronic_Energy_ev -65981.25955

PM7_Dipole_Debye 6.44993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 499.92

PM7_COSMO_Volue_cubic_ang 655.86

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.9535659469608073

OPENEYE_Name (1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-3,6-dihydroxy-2,4,7,14-tetramethyl-10-[[4-(morpholine-4-carbonyl)phenyl]methylene]-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one

SMILES c1cc(ccc1C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)O)(C=C)C)O)C)C)C(=O)N5CCOCC5

Canonical_SMILES C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccc(cc1)C(=O)N1CCOCC1)/C3

InChI 1/C32H43NO5/c1-6-30(4)19-25(34)31(5)20(2)11-12-32(21(3)28(30)36)18-24(26(35)27(31)32)17-22-7-9-23(10-8-22)29(37)33-13-15-38-16-14-33/h6-10,17,20-21,25,27-28,34,36H,1,11-16,18-19H2,2-5H3

InChI_3D 1S/C32H43NO5/c1-6-30(4)19-25(34)31(5)20(2)11-12-32(21(3)28(30)36)18-24(26(35)27(31)32)17-22-7-9-23(10-8-22)29(37)33-13-15-38-16-14-33/h6-10,17,20-21,25,27-28,34,36H,1,11-16,18-19H2,2-5H3/b24-17+/t20-,21+,25-,27+,28+,30-,31+,32+/m1/s1

AuxInfo 1/0/N:9,29,30,31,32,11,1,2,3,4,14,15,17,18,19,20,10,13,16,22,23,5,6,7,24,8,21,25,12,26,28,27,33,37,34,38,35,36/E:(7,8)(9,10)(13,14)(15,16)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;d9;s6;s7;;s14;;;;s17;s18;s8;s14;;s16;s23;s11s16s25;s13s15s21s23;s21s22s24;s22;s23;s26;s28;s12s17s18;d8;d12;s19s20;s24;s25;s1;s2;s3;s4;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;/rC:-1.7425,-2.0027,0;-.875,-3.5052,0;-.872,-1.5001,0;-.0045,-3.0026,0;-1.7396,-3.0027,0;.0015,-1.9975,0;-3.2551,-4.8777,0;-4.1071,-5.4968,0;-1.7311,-11.2888,0;-3.2551,-3.8777,0;-2.5413,-10.7027,0;.8675,-1.4975,0;-2.4033,-5.4967,0;-2.7613,-8.2891,0;-2.2322,-7.3731,0;-3.4057,-9.1314,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.7815,-6.4982,0;-3.8137,-8.2864,0;-1.8993,-7.057,0;-4.2656,-8.5097,0;-1.7351,-8.1013,0;-2.3621,-8.9619,0;-2.7285,-6.4982,0;-4.3106,-7.4141,0;-5.461,-8.8771,0;-.157,-7.2208,0;-1.4284,-9.3199,0;-6.0099,-6.9957,0;.8675,-.4975,0;-5.0582,-5.1879,0;1.7335,-1.9975,0;.8675,1.5129,0;-4.9529,-10.1191,0;-.6356,-9.4628,0;-2.1759,-1.7533,0;-.8757,-4.0052,0;-.8734,-1.0001,0;.4278,-3.2539,0;-1.7823,-11.7861,0;-1.2747,-11.0844,0;-3.6881,-3.6277,0;-2.9977,-10.9071,0;-1.9465,-5.7,0;-2.1533,-5.0637,0;-2.849,-8.7813,0;-2.2916,-8.4606,0;-1.8501,-7.6956,0;-1.8476,-7.0537,0;-3.7933,-9.4471,0;-3.2008,-9.5874,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.5316,-6.9312,0;-3.7287,-8.7791,0;-1.7309,-6.5862,0;-4.7574,-8.4196,0;-1.2781,-7.8985,0;-5.2922,-9.3478,0;-5.6298,-8.4065,0;-5.9317,-9.0459,0;-.2038,-7.7186,0;-.1102,-6.723,0;.3408,-7.2676,0;-1.6074,-9.7868,0;-1.2494,-8.8531,0;-.9616,-9.4989,0;-5.8904,-6.5102,0;-6.1294,-7.4812,0;-6.4954,-6.8762,0;-4.6528,-10.5191,0;-.1416,-9.3852,0;

Duplicates CHEMBL5193357

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193357.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193357.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193357.sdf

Formula	C₃₂H₄₃NO₅
MW	521.7
InChIKey	SRDDHXPSSAEGPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	4.4458
PSA	87.07
MR	153.191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.42623
PM7_Total_Energy_ev	-6173.25096
PM7_Electronic_Energy_ev	-65981.25955
PM7_Dipole_Debye	6.44993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	499.92
PM7_COSMO_Volue_cubic_ang	655.86
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.9535659469608073
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-3,6-dihydroxy-2,4,7,14-tetramethyl-10-[[4-(morpholine-4-carbonyl)phenyl]methylene]-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one
SMILES	c1cc(ccc1C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)O)(C=C)C)O)C)C)C(=O)N5CCOCC5
Canonical_SMILES	C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccc(cc1)C(=O)N1CCOCC1)/C3
InChI	1/C32H43NO5/c1-6-30(4)19-25(34)31(5)20(2)11-12-32(21(3)28(30)36)18-24(26(35)27(31)32)17-22-7-9-23(10-8-22)29(37)33-13-15-38-16-14-33/h6-10,17,20-21,25,27-28,34,36H,1,11-16,18-19H2,2-5H3
InChI_3D	1S/C32H43NO5/c1-6-30(4)19-25(34)31(5)20(2)11-12-32(21(3)28(30)36)18-24(26(35)27(31)32)17-22-7-9-23(10-8-22)29(37)33-13-15-38-16-14-33/h6-10,17,20-21,25,27-28,34,36H,1,11-16,18-19H2,2-5H3/b24-17+/t20-,21+,25-,27+,28+,30-,31+,32+/m1/s1
AuxInfo	1/0/N:9,29,30,31,32,11,1,2,3,4,14,15,17,18,19,20,10,13,16,22,23,5,6,7,24,8,21,25,12,26,28,27,33,37,34,38,35,36/E:(7,8)(9,10)(13,14)(15,16)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;d9;s6;s7;;s14;;;;s17;s18;s8;s14;;s16;s23;s11s16s25;s13s15s21s23;s21s22s24;s22;s23;s26;s28;s12s17s18;d8;d12;s19s20;s24;s25;s1;s2;s3;s4;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;/rC:-1.7425,-2.0027,0;-.875,-3.5052,0;-.872,-1.5001,0;-.0045,-3.0026,0;-1.7396,-3.0027,0;.0015,-1.9975,0;-3.2551,-4.8777,0;-4.1071,-5.4968,0;-1.7311,-11.2888,0;-3.2551,-3.8777,0;-2.5413,-10.7027,0;.8675,-1.4975,0;-2.4033,-5.4967,0;-2.7613,-8.2891,0;-2.2322,-7.3731,0;-3.4057,-9.1314,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.7815,-6.4982,0;-3.8137,-8.2864,0;-1.8993,-7.057,0;-4.2656,-8.5097,0;-1.7351,-8.1013,0;-2.3621,-8.9619,0;-2.7285,-6.4982,0;-4.3106,-7.4141,0;-5.461,-8.8771,0;-.157,-7.2208,0;-1.4284,-9.3199,0;-6.0099,-6.9957,0;.8675,-.4975,0;-5.0582,-5.1879,0;1.7335,-1.9975,0;.8675,1.5129,0;-4.9529,-10.1191,0;-.6356,-9.4628,0;-2.1759,-1.7533,0;-.8757,-4.0052,0;-.8734,-1.0001,0;.4278,-3.2539,0;-1.7823,-11.7861,0;-1.2747,-11.0844,0;-3.6881,-3.6277,0;-2.9977,-10.9071,0;-1.9465,-5.7,0;-2.1533,-5.0637,0;-2.849,-8.7813,0;-2.2916,-8.4606,0;-1.8501,-7.6956,0;-1.8476,-7.0537,0;-3.7933,-9.4471,0;-3.2008,-9.5874,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-3.5316,-6.9312,0;-3.7287,-8.7791,0;-1.7309,-6.5862,0;-4.7574,-8.4196,0;-1.2781,-7.8985,0;-5.2922,-9.3478,0;-5.6298,-8.4065,0;-5.9317,-9.0459,0;-.2038,-7.7186,0;-.1102,-6.723,0;.3408,-7.2676,0;-1.6074,-9.7868,0;-1.2494,-8.8531,0;-.9616,-9.4989,0;-5.8904,-6.5102,0;-6.1294,-7.4812,0;-6.4954,-6.8762,0;-4.6528,-10.5191,0;-.1416,-9.3852,0;
Duplicates	CHEMBL5193357
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193357.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193357.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193357.sdf