CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187690_s0 (2529616)

Formula C₂₇H₄₀N₂O₆

MW 488.62

InChIKey PDHOCZMPAGFXIP-UQAIWMAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.8681

PSA 125.29

MR 133.358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.07119

PM7_Total_Energy_ev -6000.61412

PM7_Electronic_Energy_ev -57894.65993

PM7_Dipole_Debye 5.05403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev 0.336

PM7_COSMO_Area_square_ang 492.36

PM7_COSMO_Volue_cubic_ang 610.04

PM7_Electron_Affinity_ev -0.336

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 9.219

PM7_Global_Hardness_ev 4.6095

PM7_Global_Softness_ev 0.21694326933506888

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.152375

PM7_Electrophilicity_ev 1.980996013667426

OPENEYE_Name (2~{S},3~{S})-2-[[2-[(~{Z})-[(8~{R},9~{S},10~{S},13~{R},14~{R},17~{S})-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-butanoic acid

SMILES C1=C2CCC3C(C2(CCC1=NOCC(=O)NC(C(=O)O)C(C)O)C)CCC4(C3CCC4C(=O)C)C

Canonical_SMILES O=C(N[C@H](C(=O)O)[C@@H](O)C)CO/N=C1/CC[C@@]2(C(=C1)CC[C@H]1[C@@H]2CC[C@@]2([C@@H]1CC[C@@H]2C(=O)C)C)C

InChI 1/C27H40N2O6/c1-15(30)20-7-8-21-19-6-5-17-13-18(9-11-26(17,3)22(19)10-12-27(20,21)4)29-35-14-23(32)28-24(16(2)31)25(33)34/h13,16,19-22,24,31H,5-12,14H2,1-4H3,(H,28,32)(H,33,34)/f/h28,33H

InChI_3D 1S/C27H40N2O6/c1-15(30)20-7-8-21-19-6-5-17-13-18(9-11-26(17,3)22(19)10-12-27(20,21)4)29-35-14-23(32)28-24(16(2)31)25(33)34/h13,16,19-22,24,31H,5-12,14H2,1-4H3,(H,28,32)(H,33,34)/b29-18-/t16-,19+,20+,21+,22-,24-,26+,27-/m0/s1

AuxInfo 1/1/N:21,24,22,23,7,9,11,12,8,13,10,14,1,25,4,27,2,3,16,15,18,17,5,26,6,19,20,29,28,30,34,31,32,33,35/E:(33,34)/F:21,24,22,23,7,9,11,12,8,13,10,14,1,25,4,27,2,3,16,15,18,17,5,26,6,19,20,29,28,30,34,31,33,32,35/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s7;s8;;s11;;s13;s4s11;s9;s13s16;s12s16;s2s10s17;s14s15s18;s4;s19;s20;;s5;s6;s24s26;w3;s5s26;d4;d5;d6;s6;s27;s25s28;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s29;s33;s34;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;-3.4626,-1.0051,0;-5.696,-.1423,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;-4.1921,-2.7382,0;-2.5973,-.5038,0;-5.1947,-1.0076,0;-4.6934,-1.8729,0;-.8653,-.5013,0;-4.3294,-.5063,0;7.3306,4.1908,0;-3.4612,-2.0051,0;-5.1972,.7244,0;-6.6959,-.1438,0;-5.5587,-2.3742,0;-1.732,-.0025,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-3.7595,-2.4876,0;-4.6248,-2.9888,0;-3.9415,-3.1708,0;-2.3467,-.9364,0;-2.848,-.0712,0;-5.6273,-1.2582,0;-4.2608,-1.6223,0;-4.3301,-.0063,0;-6.9466,.2889,0;-5.558,-2.8742,0;

Duplicates CHEMBL5187690_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187690_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187690_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187690_s0.sdf

Formula	C₂₇H₄₀N₂O₆
MW	488.62
InChIKey	PDHOCZMPAGFXIP-UQAIWMAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.8681
PSA	125.29
MR	133.358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.07119
PM7_Total_Energy_ev	-6000.61412
PM7_Electronic_Energy_ev	-57894.65993
PM7_Dipole_Debye	5.05403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	0.336
PM7_COSMO_Area_square_ang	492.36
PM7_COSMO_Volue_cubic_ang	610.04
PM7_Electron_Affinity_ev	-0.336
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	9.219
PM7_Global_Hardness_ev	4.6095
PM7_Global_Softness_ev	0.21694326933506888
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.152375
PM7_Electrophilicity_ev	1.980996013667426
OPENEYE_Name	(2~{S},3~{S})-2-[[2-[(~{Z})-[(8~{R},9~{S},10~{S},13~{R},14~{R},17~{S})-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxy-butanoic acid
SMILES	C1=C2CCC3C(C2(CCC1=NOCC(=O)NC(C(=O)O)C(C)O)C)CCC4(C3CCC4C(=O)C)C
Canonical_SMILES	O=C(N[C@H](C(=O)O)[C@@H](O)C)CO/N=C1/CC[C@@]2(C(=C1)CC[C@H]1[C@@H]2CC[C@@]2([C@@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C27H40N2O6/c1-15(30)20-7-8-21-19-6-5-17-13-18(9-11-26(17,3)22(19)10-12-27(20,21)4)29-35-14-23(32)28-24(16(2)31)25(33)34/h13,16,19-22,24,31H,5-12,14H2,1-4H3,(H,28,32)(H,33,34)/f/h28,33H
InChI_3D	1S/C27H40N2O6/c1-15(30)20-7-8-21-19-6-5-17-13-18(9-11-26(17,3)22(19)10-12-27(20,21)4)29-35-14-23(32)28-24(16(2)31)25(33)34/h13,16,19-22,24,31H,5-12,14H2,1-4H3,(H,28,32)(H,33,34)/b29-18-/t16-,19+,20+,21+,22-,24-,26+,27-/m0/s1
AuxInfo	1/1/N:21,24,22,23,7,9,11,12,8,13,10,14,1,25,4,27,2,3,16,15,18,17,5,26,6,19,20,29,28,30,34,31,32,33,35/E:(33,34)/F:21,24,22,23,7,9,11,12,8,13,10,14,1,25,4,27,2,3,16,15,18,17,5,26,6,19,20,29,28,30,34,31,33,32,35/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;s3;s7;s8;;s11;;s13;s4s11;s9;s13s16;s12s16;s2s10s17;s14s15s18;s4;s19;s20;;s5;s6;s24s26;w3;s5s26;d4;d5;d6;s6;s27;s25s28;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s29;s33;s34;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;-3.4626,-1.0051,0;-5.696,-.1423,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;.8686,.5076,0;5.2163,2.0206,0;-4.1921,-2.7382,0;-2.5973,-.5038,0;-5.1947,-1.0076,0;-4.6934,-1.8729,0;-.8653,-.5013,0;-4.3294,-.5063,0;7.3306,4.1908,0;-3.4612,-2.0051,0;-5.1972,.7244,0;-6.6959,-.1438,0;-5.5587,-2.3742,0;-1.732,-.0025,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-3.7595,-2.4876,0;-4.6248,-2.9888,0;-3.9415,-3.1708,0;-2.3467,-.9364,0;-2.848,-.0712,0;-5.6273,-1.2582,0;-4.2608,-1.6223,0;-4.3301,-.0063,0;-6.9466,.2889,0;-5.558,-2.8742,0;
Duplicates	CHEMBL5187690_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187690_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187690_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187690_s0.sdf