CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35591 (11572)

Formula C₂₂H₃₁NO₂

MW 341.49

InChIKey VSBHRRMYCDQLJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 4.26498

PSA 61.09

MR 99.5288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.36851

PM7_Total_Energy_ev -3898.27622

PM7_Electronic_Energy_ev -35199.27409

PM7_Dipole_Debye 3.67206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev 0.461

PM7_COSMO_Area_square_ang 354.06

PM7_COSMO_Volue_cubic_ang 447.86

PM7_Electron_Affinity_ev -0.461

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 9.978

PM7_Global_Hardness_ev 4.989

PM7_Global_Softness_ev 0.20044097013429546

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.24725

PM7_Electrophilicity_ev 2.0547989577069554

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{R},17~{S})-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-16-carbonitrile

SMILES C(#N)C1CC2C3CC=C4CC(CCC4(C3CCC2(C1C(=O)C)C)C)O

Canonical_SMILES N#C[C@@H]1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O

InChI 1/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3

InChI_3D 1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1

AuxInfo 1/0/N:20,21,22,2,5,8,7,9,10,11,6,1,4,12,3,17,14,15,16,13,18,19,23,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;;;s8;s7;;s1s11;s4s12;s5;s7s14;s11s14;s6s8;s3s9s15;s10s13s16;s4;s18;s19;t1;d4;s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:6.6986,4.158,0;2.6037,-.4989,0;1.7371,0,0;4.0908,4.366,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;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;4.4308,5.3064,0;.8686,.5076,0;5.2163,2.0206,0;7.0448,5.0962,0;3.1064,4.1901,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;6.585,2.428,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;

Duplicates ChEBI35591

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35591.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35591.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35591.sdf

Formula	C₂₂H₃₁NO₂
MW	341.49
InChIKey	VSBHRRMYCDQLJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	4.26498
PSA	61.09
MR	99.5288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.36851
PM7_Total_Energy_ev	-3898.27622
PM7_Electronic_Energy_ev	-35199.27409
PM7_Dipole_Debye	3.67206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	0.461
PM7_COSMO_Area_square_ang	354.06
PM7_COSMO_Volue_cubic_ang	447.86
PM7_Electron_Affinity_ev	-0.461
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	9.978
PM7_Global_Hardness_ev	4.989
PM7_Global_Softness_ev	0.20044097013429546
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.24725
PM7_Electrophilicity_ev	2.0547989577069554
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{R},17~{S})-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-16-carbonitrile
SMILES	C(#N)C1CC2C3CC=C4CC(CCC4(C3CCC2(C1C(=O)C)C)C)O
Canonical_SMILES	N#C[C@@H]1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O
InChI	1/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3
InChI_3D	1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1
AuxInfo	1/0/N:20,21,22,2,5,8,7,9,10,11,6,1,4,12,3,17,14,15,16,13,18,19,23,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;;;s8;s7;;s1s11;s4s12;s5;s7s14;s11s14;s6s8;s3s9s15;s10s13s16;s4;s18;s19;t1;d4;s17;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:6.6986,4.158,0;2.6037,-.4989,0;1.7371,0,0;4.0908,4.366,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;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;4.4308,5.3064,0;.8686,.5076,0;5.2163,2.0206,0;7.0448,5.0962,0;3.1064,4.1901,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;6.585,2.428,0;5.5408,3.4103,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;4.901,5.1365,0;3.9606,5.4764,0;4.6007,5.7767,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.0876,-1.7334,0;
Duplicates	ChEBI35591
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35591.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35591.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35591.sdf