CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5193_p7 (2207)

Formula C₂₁H₃₆NO

MW 318.52

InChIKey POWBIOMTXFDIOP-CJAPVJETNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 3.8448

PSA 44.71

MR 98.2501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.16038

PM7_Total_Energy_ev -3542.22299

PM7_Electronic_Energy_ev -33482.09666

PM7_Dipole_Debye 25.67975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.538

PM7_LUMO_Energy_ev -3.497

PM7_COSMO_Area_square_ang 337.9

PM7_COSMO_Volue_cubic_ang 432.87

PM7_Electron_Affinity_ev 3.497

PM7_Ionization_Energy_ev 11.538

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -7.5175

PM7_Electronigativity_ev 7.5175

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 7.028081861708743

OPENEYE_Name [(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]ammonium

SMILES C(=O)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)[NH3+])C)C)C

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

InChI 1/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1/fC21H36NO/h22H/q+1

InChI_3D 1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

AuxInfo 1/1/N:19,21,20,4,5,2,3,7,6,9,8,10,1,12,16,13,11,14,15,18,17,22,23/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;s6;s7;;s1s2;s4s10;s5;s3s13;s6s13;s7s10;s8s11s14;s9s12s15;s1;s17;s18;s16;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;.8686,.5076,0;-.5953,-1.6456,0;7.3306,4.1908,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;6.4761,5.4768,0;5.5357,5.1366,0;5.8358,5.7768,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-.1251,-1.8157,0;-.7654,-2.1158,0;-1.0655,-1.4755,0;

Duplicates ChEBI5193_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5193_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5193_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5193_p7.sdf

Formula	C₂₁H₃₆NO
MW	318.52
InChIKey	POWBIOMTXFDIOP-CJAPVJETNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	3.8448
PSA	44.71
MR	98.2501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.16038
PM7_Total_Energy_ev	-3542.22299
PM7_Electronic_Energy_ev	-33482.09666
PM7_Dipole_Debye	25.67975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.538
PM7_LUMO_Energy_ev	-3.497
PM7_COSMO_Area_square_ang	337.9
PM7_COSMO_Volue_cubic_ang	432.87
PM7_Electron_Affinity_ev	3.497
PM7_Ionization_Energy_ev	11.538
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-7.5175
PM7_Electronigativity_ev	7.5175
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	7.028081861708743
OPENEYE_Name	[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]ammonium
SMILES	C(=O)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)[NH3+])C)C)C
Canonical_SMILES	[NH3+][C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1/fC21H36NO/h22H/q+1
InChI_3D	1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
AuxInfo	1/1/N:19,21,20,4,5,2,3,7,6,9,8,10,1,12,16,13,11,14,15,18,17,22,23/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;s6;s7;;s1s2;s4s10;s5;s3s13;s6s13;s7s10;s8s11s14;s9s12s15;s1;s17;s18;s16;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;.8686,.5076,0;-.5953,-1.6456,0;7.3306,4.1908,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;6.4761,5.4768,0;5.5357,5.1366,0;5.8358,5.7768,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-.1251,-1.8157,0;-.7654,-2.1158,0;-1.0655,-1.4755,0;
Duplicates	ChEBI5193_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5193_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5193_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5193_p7.sdf