CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191274_s0_p0 (105112)

Formula C₂₇H₄₅NO₂

MW 415.66

InChIKey IRRHFODGOMSPEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 5.2501

PSA 52.49

MR 129.379

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.93342

PM7_Total_Energy_ev -4701.63901

PM7_Electronic_Energy_ev -48933.90152

PM7_Dipole_Debye 3.40713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev 1.467

PM7_COSMO_Area_square_ang 428.84

PM7_COSMO_Volue_cubic_ang 556.19

PM7_Electron_Affinity_ev -1.467

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 10.134

PM7_Global_Hardness_ev 5.067

PM7_Global_Softness_ev 0.19735543714229328

PM7_Chemical_Potential_ev -3.6

PM7_Electronigativity_ev 3.6

PM7_Back_Donation_Energy_ev -1.26675

PM7_Electrophilicity_ev 1.2788632326820604

OPENEYE_Name (3~{S},8~{S},9~{R},10~{S},13~{R},14~{R},16~{R},17~{R})-10,13-dimethyl-17-[(1~{S})-1-[(2~{R},5~{S})-5-methyl-2-piperidyl]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(C5CCC(CN5)C)C)O)C)C)O

Canonical_SMILES C[C@H]1CC[C@@H](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/C27H45NO2/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/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3

InChI_3D 1S/C27H45NO2/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/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21+,22+,23+,24+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:23,26,24,25,6,1,3,8,7,5,9,10,4,11,12,16,27,2,18,13,14,15,20,19,17,21,22,28,29,30/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s6;s7;s5;;;s3;s5s13;s11s13;s6s12;;s4s7;s11s17;s8;s2s9s14;s10s15s17;s16;s21;s22;;s17s20s26;s12s20;s18;s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:-7.1495,2.4253,0;-7.3203,1.44,0;-6.2071,2.7744,0;-8.2588,1.0902,0;-4.8336,.4894,0;;-7.6582,-.5385,0;-.8675,.4975,0;-6.7127,-.1961,0;-3.8848,.8416,0;-3.3775,3.8241,0;.8675,1.5027,0;-5.434,2.1326,0;-5.6051,1.1371,0;-4.4911,2.4822,0;.8675,.4975,0;-2.7659,2.1799,0;-8.4313,.1047,0;-2.6002,3.1791,0;-.8675,1.5027,0;-6.5481,.7959,0;-3.7138,1.8372,0;2.5912,.7997,0;-7.4855,.4478,0;-3.5418,2.8223,0;-2.4147,.211,0;-2.5903,1.1954,0;0,2.0104,0;-10.0771,.6995,0;-1.6576,2.8452,0;-7.5339,2.7451,0;-5.8258,3.0979,0;-6.4595,3.206,0;-8.3484,1.5821,0;-8.7588,1.0885,0;-5.216,.1672,0;-4.5818,.0574,0;.321,-.3833,0;-.321,-.3833,0;-8.0405,-.8607,0;-7.4081,-.9714,0;-1.0376,.0273,0;-1.36,.5838,0;-6.6248,-.6883,0;-6.2127,-.1931,0;-3.7951,.3497,0;-3.3848,.8442,0;-3.0582,4.2089,0;-3.7623,4.1434,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0493,1.8132,0;-5.9885,1.458,0;-4.7802,2.8901,0;1.0376,.0273,0;-2.2659,2.1829,0;-8.6799,-.3291,0;-2.3533,3.6139,0;-1.0404,1.9719,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-7.3115,-.0209,0;-7.6596,.9165,0;-7.9543,.2737,0;-4.0343,2.9083,0;-3.0492,2.7363,0;-3.4558,3.3148,0;-1.9225,.2988,0;-2.3269,-.2813,0;-2.907,.1232,0;-3.0825,1.1076,0;0,2.5104,0;-10.4594,.3773,0;-1.2774,3.1699,0;

Duplicates ChEBI191274_s0_p0;ChEBI193224_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191274_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191274_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191274_s0_p0.sdf

Formula	C₂₇H₄₅NO₂
MW	415.66
InChIKey	IRRHFODGOMSPEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	5.2501
PSA	52.49
MR	129.379
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.93342
PM7_Total_Energy_ev	-4701.63901
PM7_Electronic_Energy_ev	-48933.90152
PM7_Dipole_Debye	3.40713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	1.467
PM7_COSMO_Area_square_ang	428.84
PM7_COSMO_Volue_cubic_ang	556.19
PM7_Electron_Affinity_ev	-1.467
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	10.134
PM7_Global_Hardness_ev	5.067
PM7_Global_Softness_ev	0.19735543714229328
PM7_Chemical_Potential_ev	-3.6
PM7_Electronigativity_ev	3.6
PM7_Back_Donation_Energy_ev	-1.26675
PM7_Electrophilicity_ev	1.2788632326820604
OPENEYE_Name	(3~{S},8~{S},9~{R},10~{S},13~{R},14~{R},16~{R},17~{R})-10,13-dimethyl-17-[(1~{S})-1-[(2~{R},5~{S})-5-methyl-2-piperidyl]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(C5CCC(CN5)C)C)O)C)C)O
Canonical_SMILES	C[C@H]1CC[C@@H](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/C27H45NO2/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/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3
InChI_3D	1S/C27H45NO2/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/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21+,22+,23+,24+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:23,26,24,25,6,1,3,8,7,5,9,10,4,11,12,16,27,2,18,13,14,15,20,19,17,21,22,28,29,30/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s6;s7;s5;;;s3;s5s13;s11s13;s6s12;;s4s7;s11s17;s8;s2s9s14;s10s15s17;s16;s21;s22;;s17s20s26;s12s20;s18;s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:-7.1495,2.4253,0;-7.3203,1.44,0;-6.2071,2.7744,0;-8.2588,1.0902,0;-4.8336,.4894,0;;-7.6582,-.5385,0;-.8675,.4975,0;-6.7127,-.1961,0;-3.8848,.8416,0;-3.3775,3.8241,0;.8675,1.5027,0;-5.434,2.1326,0;-5.6051,1.1371,0;-4.4911,2.4822,0;.8675,.4975,0;-2.7659,2.1799,0;-8.4313,.1047,0;-2.6002,3.1791,0;-.8675,1.5027,0;-6.5481,.7959,0;-3.7138,1.8372,0;2.5912,.7997,0;-7.4855,.4478,0;-3.5418,2.8223,0;-2.4147,.211,0;-2.5903,1.1954,0;0,2.0104,0;-10.0771,.6995,0;-1.6576,2.8452,0;-7.5339,2.7451,0;-5.8258,3.0979,0;-6.4595,3.206,0;-8.3484,1.5821,0;-8.7588,1.0885,0;-5.216,.1672,0;-4.5818,.0574,0;.321,-.3833,0;-.321,-.3833,0;-8.0405,-.8607,0;-7.4081,-.9714,0;-1.0376,.0273,0;-1.36,.5838,0;-6.6248,-.6883,0;-6.2127,-.1931,0;-3.7951,.3497,0;-3.3848,.8442,0;-3.0582,4.2089,0;-3.7623,4.1434,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0493,1.8132,0;-5.9885,1.458,0;-4.7802,2.8901,0;1.0376,.0273,0;-2.2659,2.1829,0;-8.6799,-.3291,0;-2.3533,3.6139,0;-1.0404,1.9719,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-7.3115,-.0209,0;-7.6596,.9165,0;-7.9543,.2737,0;-4.0343,2.9083,0;-3.0492,2.7363,0;-3.4558,3.3148,0;-1.9225,.2988,0;-2.3269,-.2813,0;-2.907,.1232,0;-3.0825,1.1076,0;0,2.5104,0;-10.4594,.3773,0;-1.2774,3.1699,0;
Duplicates	ChEBI191274_s0_p0;ChEBI193224_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191274_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191274_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191274_s0_p0.sdf