CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185563 (100182)

Formula C₂₇H₄₃NO₂

MW 413.64

InChIKey JMSRDKIFVZVAMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.8397

PSA 52.82

MR 129.674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.695

PM7_Total_Energy_ev -4675.21072

PM7_Electronic_Energy_ev -47757.33797

PM7_Dipole_Debye 3.67278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev 1.173

PM7_COSMO_Area_square_ang 427.25

PM7_COSMO_Volue_cubic_ang 552.45

PM7_Electron_Affinity_ev -1.173

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 10.427

PM7_Global_Hardness_ev 5.2135

PM7_Global_Softness_ev 0.19180972475304497

PM7_Chemical_Potential_ev -4.0405

PM7_Electronigativity_ev 4.0405

PM7_Back_Donation_Energy_ev -1.303375

PM7_Electrophilicity_ev 1.5657082813848662

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{R},17~{R})-10,13-dimethyl-17-[(1~{S})-1-[(3~{R})-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-diol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC(C4C(C5=NCC(CC5)C)C)O)C)C)O

Canonical_SMILES C[C@@H]1CCC(=NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C

InChI 1/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3

InChI_3D 1S/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,24-,25+,26+,27+/m1/s1

AuxInfo 1/0/N:23,26,24,25,7,1,4,6,9,8,10,11,5,12,13,17,27,2,19,14,15,16,3,20,18,21,22,28,29,30/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s6;;;s9;s8;;;s4;s8s14;s12s14;s7s13;;s5s9;s12s18;s2s10s15;s11s16s18;s17;s21;s22;;s3s18s26;d3s13;s19;s20;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s29;s30;/rC:-5.6051,-.7057,0;-4.9593,-1.4691,0;-.8675,1.5027,0;-5.2677,.241,0;-5.2937,-2.4133,0;-.8675,.4975,0;;-2.634,-.173,0;-3.6594,-2.9985,0;-3.3149,-2.0538,0;-2.2948,.7805,0;-4.2558,3.0843,0;.8675,1.5027,0;-4.2792,.4217,0;-3.6258,-.3487,0;-3.9418,1.369,0;.8675,.4975,0;-2.6025,2.4976,0;-4.6489,-3.1783,0;-3.2622,3.2661,0;-3.9697,-1.2907,0;-2.9483,1.5508,0;2.5912,.7997,0;-4.3047,-2.2329,0;-3.5932,2.3152,0;-1.2376,2.8676,0;-1.735,2.0001,0;0,2.0104,0;-6.1616,-4.0582,0;-1.7551,4.1557,0;-6.097,-.7951,0;-5.2709,.741,0;-5.7606,.3246,0;-5.7283,-2.1662,0;-5.6134,-2.7977,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-2.6325,-.673,0;-2.1411,-.2573,0;-3.6578,-3.4985,0;-3.1669,-3.0847,0;-2.881,-2.3024,0;-2.9962,-1.6685,0;-1.8602,.5334,0;-1.9758,1.1655,0;-4.3458,3.5762,0;-4.7476,2.9943,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7874,.5115,0;-4.1181,-.4366,0;-4.4402,1.4093,0;1.0376,.0273,0;-2.2838,2.8829,0;-4.4759,-3.6474,0;-3.437,3.7346,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.8336,-2.4004,0;-4.7758,-2.0654,0;-4.4722,-2.704,0;-3.211,2.6376,0;-3.9753,1.9928,0;-3.9156,2.6973,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-1.9837,1.5664,0;-6.16,-4.5581,0;-1.7599,4.6557,0;

Duplicates ChEBI185563;ChEBI187226

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185563.sdf

Formula	C₂₇H₄₃NO₂
MW	413.64
InChIKey	JMSRDKIFVZVAMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.8397
PSA	52.82
MR	129.674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.695
PM7_Total_Energy_ev	-4675.21072
PM7_Electronic_Energy_ev	-47757.33797
PM7_Dipole_Debye	3.67278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	1.173
PM7_COSMO_Area_square_ang	427.25
PM7_COSMO_Volue_cubic_ang	552.45
PM7_Electron_Affinity_ev	-1.173
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	10.427
PM7_Global_Hardness_ev	5.2135
PM7_Global_Softness_ev	0.19180972475304497
PM7_Chemical_Potential_ev	-4.0405
PM7_Electronigativity_ev	4.0405
PM7_Back_Donation_Energy_ev	-1.303375
PM7_Electrophilicity_ev	1.5657082813848662
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{R},17~{R})-10,13-dimethyl-17-[(1~{S})-1-[(3~{R})-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-diol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC(C4C(C5=NCC(CC5)C)C)O)C)C)O
Canonical_SMILES	C[C@@H]1CCC(=NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI	1/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3
InChI_3D	1S/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,24-,25+,26+,27+/m1/s1
AuxInfo	1/0/N:23,26,24,25,7,1,4,6,9,8,10,11,5,12,13,17,27,2,19,14,15,16,3,20,18,21,22,28,29,30/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s6;;;s9;s8;;;s4;s8s14;s12s14;s7s13;;s5s9;s12s18;s2s10s15;s11s16s18;s17;s21;s22;;s3s18s26;d3s13;s19;s20;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s29;s30;/rC:-5.6051,-.7057,0;-4.9593,-1.4691,0;-.8675,1.5027,0;-5.2677,.241,0;-5.2937,-2.4133,0;-.8675,.4975,0;;-2.634,-.173,0;-3.6594,-2.9985,0;-3.3149,-2.0538,0;-2.2948,.7805,0;-4.2558,3.0843,0;.8675,1.5027,0;-4.2792,.4217,0;-3.6258,-.3487,0;-3.9418,1.369,0;.8675,.4975,0;-2.6025,2.4976,0;-4.6489,-3.1783,0;-3.2622,3.2661,0;-3.9697,-1.2907,0;-2.9483,1.5508,0;2.5912,.7997,0;-4.3047,-2.2329,0;-3.5932,2.3152,0;-1.2376,2.8676,0;-1.735,2.0001,0;0,2.0104,0;-6.1616,-4.0582,0;-1.7551,4.1557,0;-6.097,-.7951,0;-5.2709,.741,0;-5.7606,.3246,0;-5.7283,-2.1662,0;-5.6134,-2.7977,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-2.6325,-.673,0;-2.1411,-.2573,0;-3.6578,-3.4985,0;-3.1669,-3.0847,0;-2.881,-2.3024,0;-2.9962,-1.6685,0;-1.8602,.5334,0;-1.9758,1.1655,0;-4.3458,3.5762,0;-4.7476,2.9943,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7874,.5115,0;-4.1181,-.4366,0;-4.4402,1.4093,0;1.0376,.0273,0;-2.2838,2.8829,0;-4.4759,-3.6474,0;-3.437,3.7346,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-3.8336,-2.4004,0;-4.7758,-2.0654,0;-4.4722,-2.704,0;-3.211,2.6376,0;-3.9753,1.9928,0;-3.9156,2.6973,0;-.8038,2.6189,0;-.9888,3.3014,0;-1.6713,3.1164,0;-1.9837,1.5664,0;-6.16,-4.5581,0;-1.7599,4.6557,0;
Duplicates	ChEBI185563;ChEBI187226
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185563.sdf