CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195261 (108416)

Formula C₃₂H₄₉NO₄

MW 511.74

InChIKey DHFWBWIMRDXKBG-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 3.72

logP 5.9669

PSA 91.24

MR 152.562

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.60591

PM7_Total_Energy_ev -5959.94647

PM7_Electronic_Energy_ev -60754.8849

PM7_Dipole_Debye 11.77218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 541.94

PM7_COSMO_Volue_cubic_ang 682.4

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 2.4200702633764384

OPENEYE_Name (3~{S})-3-azaniumyl-4-[[(3~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoate

SMILES C1=C2CC(CCC2(C3C(=C1)C4CCC(C4(CC3)C)C(C=CC(C)C(C)C)C)C)OC(=O)C(CC(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)C[C@@H](C(=O)O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C)[NH3+]

InChI 1/C32H49NO4/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(37-30(36)28(33)18-29(34)35)13-15-31(22,5)27(24)14-16-32(25,26)6/h7-10,19-21,23,25-28H,11-18,33H2,1-6H3,(H,34,35)/f/h33H

InChI_3D 1S/C32H49NO4/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(37-30(36)28(33)18-29(34)35)13-15-31(22,5)27(24)14-16-32(25,26)6/h7-10,19-21,23,25-28H,11-18,33H2,1-6H3,(H,34,35)/p+1/b8-7+/t20-,21+,23-,25+,26-,27-,28-,31-,32+/m0/s1

AuxInfo 1/1/N:26,27,25,24,22,23,6,5,1,2,12,10,13,11,14,15,9,28,32,30,29,3,19,4,18,17,16,31,7,8,20,21,33,34,35,36,37/E:(1,2)(34,35)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;;;s3;;;s10;;s13;s11;s4s11;s4s10;s12;s9s13;s3s14s16;s15s17s18;s20;s21;;;;;s7;s5s18s24;s6s25;s8s28;s26s27s30;s31;s7;d7;d8;s8s19;s1;s2;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s33;/rC:2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;5.3388,4.437,0;5.163,5.4214,0;-2.1719,-2.6704,0;.049,-2.4104,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;3.4826,2.0191,0;3.9297,4.5571,0;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;-1.2316,-3.0106,0;4.5742,3.7925,0;5.9276,6.0659,0;-.2912,-3.3508,0;5.2831,6.8305,0;.6491,-3.691,0;-2.3475,-1.6859,0;-2.9367,-3.3147,0;1.0334,-2.2348,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9075,-.2483,0;5.8091,4.267,0;4.6928,5.5914,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.7323,1.5859,0;3.2329,2.4523,0;3.0494,1.7694,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;-1.4017,-3.4808,0;-1.0615,-2.5404,0;4.1919,3.4703,0;6.3099,6.3882,0;-.4613,-3.821,0;4.9008,6.5083,0;.479,-4.1611,0;.8192,-3.2208,0;1.1193,-3.8611,0;

Duplicates ChEBI195261

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195261.sdf

Formula	C₃₂H₄₉NO₄
MW	511.74
InChIKey	DHFWBWIMRDXKBG-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	3.72
logP	5.9669
PSA	91.24
MR	152.562
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.60591
PM7_Total_Energy_ev	-5959.94647
PM7_Electronic_Energy_ev	-60754.8849
PM7_Dipole_Debye	11.77218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	541.94
PM7_COSMO_Volue_cubic_ang	682.4
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	2.4200702633764384
OPENEYE_Name	(3~{S})-3-azaniumyl-4-[[(3~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoate
SMILES	C1=C2CC(CCC2(C3C(=C1)C4CCC(C4(CC3)C)C(C=CC(C)C(C)C)C)C)OC(=O)C(CC(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C)[NH3+]
InChI	1/C32H49NO4/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(37-30(36)28(33)18-29(34)35)13-15-31(22,5)27(24)14-16-32(25,26)6/h7-10,19-21,23,25-28H,11-18,33H2,1-6H3,(H,34,35)/f/h33H
InChI_3D	1S/C32H49NO4/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(37-30(36)28(33)18-29(34)35)13-15-31(22,5)27(24)14-16-32(25,26)6/h7-10,19-21,23,25-28H,11-18,33H2,1-6H3,(H,34,35)/p+1/b8-7+/t20-,21+,23-,25+,26-,27-,28-,31-,32+/m0/s1
AuxInfo	1/1/N:26,27,25,24,22,23,6,5,1,2,12,10,13,11,14,15,9,28,32,30,29,3,19,4,18,17,16,31,7,8,20,21,33,34,35,36,37/E:(1,2)(34,35)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;;;s3;;;s10;;s13;s11;s4s11;s4s10;s12;s9s13;s3s14s16;s15s17s18;s20;s21;;;;;s7;s5s18s24;s6s25;s8s28;s26s27s30;s31;s7;d7;d8;s8s19;s1;s2;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s33;/rC:2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;5.3388,4.437,0;5.163,5.4214,0;-2.1719,-2.6704,0;.049,-2.4104,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;3.4826,2.0191,0;3.9297,4.5571,0;6.5721,5.3013,0;6.0477,7.475,0;4.6386,7.5951,0;-1.2316,-3.0106,0;4.5742,3.7925,0;5.9276,6.0659,0;-.2912,-3.3508,0;5.2831,6.8305,0;.6491,-3.691,0;-2.3475,-1.6859,0;-2.9367,-3.3147,0;1.0334,-2.2348,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9075,-.2483,0;5.8091,4.267,0;4.6928,5.5914,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.7323,1.5859,0;3.2329,2.4523,0;3.0494,1.7694,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.1898,4.9791,0;6.9544,5.6235,0;6.8943,4.919,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;-1.4017,-3.4808,0;-1.0615,-2.5404,0;4.1919,3.4703,0;6.3099,6.3882,0;-.4613,-3.821,0;4.9008,6.5083,0;.479,-4.1611,0;.8192,-3.2208,0;1.1193,-3.8611,0;
Duplicates	ChEBI195261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195261.sdf