CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182750_s0 (97732)

Formula C₂₇H₄₃NO₂

MW 413.64

InChIKey QAGPPGDCPAPQLW-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 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.1278

PSA 49.66

MR 129.186

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.35967

PM7_Total_Energy_ev -4675.50885

PM7_Electronic_Energy_ev -48656.75583

PM7_Dipole_Debye 5.29884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev 0.866

PM7_COSMO_Area_square_ang 419.45

PM7_COSMO_Volue_cubic_ang 551.68

PM7_Electron_Affinity_ev -0.866

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 10.412

PM7_Global_Hardness_ev 5.206

PM7_Global_Softness_ev 0.1920860545524395

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -1.3015

PM7_Electrophilicity_ev 1.8090280445639646

OPENEYE_Name (3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-17-[(1~{R})-1-[(3~{S})-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

SMILES C1(=O)CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C5=NCC(CC5)C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@@H](C1)C(=O)C[C@H]1[C@@H]2CC[C@@]2([C@H]1CC[C@@H]2[C@H](C1=NC[C@H](CC1)C)C)C)C

InChI 1/C27H43NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-23,29H,5-15H2,1-4H3

InChI_3D 1S/C27H43NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-23,29H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23-,26-,27+/m0/s1

AuxInfo 1/0/N:23,26,25,24,5,8,6,4,9,7,11,10,12,3,13,18,27,20,15,19,16,17,14,2,1,22,21,28,30,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;;;s6;;s7;s9;;;s1s12;s3;s6s15;s7s15;s5s13;s8;s9s12;s11s14s17;s10s16s19;s18;s21;s22;;s2s19s26;d2s13;d1;s20;s3;s3;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;s30;/rC:-4.7184,6.894,0;-.8675,1.5027,0;-3.7717,6.5565,0;-.8675,.4975,0;;-.9284,5.5446,0;-4.1857,3.9228,0;-.7465,4.551,0;-7.0112,4.9483,0;-3.2322,3.5837,0;-6.0665,4.6037,0;-6.426,6.5825,0;.8675,1.5027,0;-5.4818,6.2482,0;-3.591,5.5681,0;-2.6437,5.2307,0;-4.3613,4.9147,0;.8675,.4975,0;-1.5151,3.8913,0;-7.191,5.9377,0;-5.3034,5.2586,0;-2.4619,4.2372,0;2.5912,.7997,0;-4.5383,5.9025,0;-1.6975,4.882,0;-2.8831,1.5057,0;-2.3856,2.3732,0;0,2.0104,0;-4.8972,7.8778,0;-8.0708,7.4504,0;-3.2717,6.5597,0;-3.6881,7.0495,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-.4365,5.6346,0;-1.0184,6.0365,0;-4.6857,3.9213,0;-4.27,3.43,0;-.4924,4.1204,0;-.2781,4.7258,0;-7.5112,4.9467,0;-7.0974,4.4558,0;-3.4792,3.149,0;-2.8472,3.2646,0;-6.3151,4.1699,0;-5.6812,4.285,0;-6.1788,7.0172,0;-6.8104,6.9022,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.8628,5.9244,0;-3.5012,5.0762,0;-2.6034,5.7291,0;-4.7444,4.5933,0;1.0376,.0273,0;-1.1298,3.5727,0;-7.6601,5.7647,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-4.2163,5.5199,0;-4.8602,6.285,0;-4.1557,6.2244,0;-1.3751,4.4998,0;-2.0199,5.2642,0;-1.3153,5.2044,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.8194,2.6219,0;-8.5708,7.4488,0;

Duplicates ChEBI182750_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182750_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182750_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182750_s0.sdf

Formula	C₂₇H₄₃NO₂
MW	413.64
InChIKey	QAGPPGDCPAPQLW-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	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.1278
PSA	49.66
MR	129.186
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.35967
PM7_Total_Energy_ev	-4675.50885
PM7_Electronic_Energy_ev	-48656.75583
PM7_Dipole_Debye	5.29884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	0.866
PM7_COSMO_Area_square_ang	419.45
PM7_COSMO_Volue_cubic_ang	551.68
PM7_Electron_Affinity_ev	-0.866
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	10.412
PM7_Global_Hardness_ev	5.206
PM7_Global_Softness_ev	0.1920860545524395
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-1.3015
PM7_Electrophilicity_ev	1.8090280445639646
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{S},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-17-[(1~{R})-1-[(3~{S})-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILES	C1(=O)CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C5=NCC(CC5)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H](C1)C(=O)C[C@H]1[C@@H]2CC[C@@]2([C@H]1CC[C@@H]2[C@H](C1=NC[C@H](CC1)C)C)C)C
InChI	1/C27H43NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-23,29H,5-15H2,1-4H3
InChI_3D	1S/C27H43NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-23,29H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23-,26-,27+/m0/s1
AuxInfo	1/0/N:23,26,25,24,5,8,6,4,9,7,11,10,12,3,13,18,27,20,15,19,16,17,14,2,1,22,21,28,30,29/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;;;s6;;s7;s9;;;s1s12;s3;s6s15;s7s15;s5s13;s8;s9s12;s11s14s17;s10s16s19;s18;s21;s22;;s2s19s26;d2s13;d1;s20;s3;s3;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;s30;/rC:-4.7184,6.894,0;-.8675,1.5027,0;-3.7717,6.5565,0;-.8675,.4975,0;;-.9284,5.5446,0;-4.1857,3.9228,0;-.7465,4.551,0;-7.0112,4.9483,0;-3.2322,3.5837,0;-6.0665,4.6037,0;-6.426,6.5825,0;.8675,1.5027,0;-5.4818,6.2482,0;-3.591,5.5681,0;-2.6437,5.2307,0;-4.3613,4.9147,0;.8675,.4975,0;-1.5151,3.8913,0;-7.191,5.9377,0;-5.3034,5.2586,0;-2.4619,4.2372,0;2.5912,.7997,0;-4.5383,5.9025,0;-1.6975,4.882,0;-2.8831,1.5057,0;-2.3856,2.3732,0;0,2.0104,0;-4.8972,7.8778,0;-8.0708,7.4504,0;-3.2717,6.5597,0;-3.6881,7.0495,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-.4365,5.6346,0;-1.0184,6.0365,0;-4.6857,3.9213,0;-4.27,3.43,0;-.4924,4.1204,0;-.2781,4.7258,0;-7.5112,4.9467,0;-7.0974,4.4558,0;-3.4792,3.149,0;-2.8472,3.2646,0;-6.3151,4.1699,0;-5.6812,4.285,0;-6.1788,7.0172,0;-6.8104,6.9022,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.8628,5.9244,0;-3.5012,5.0762,0;-2.6034,5.7291,0;-4.7444,4.5933,0;1.0376,.0273,0;-1.1298,3.5727,0;-7.6601,5.7647,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-4.2163,5.5199,0;-4.8602,6.285,0;-4.1557,6.2244,0;-1.3751,4.4998,0;-2.0199,5.2642,0;-1.3153,5.2044,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.8194,2.6219,0;-8.5708,7.4488,0;
Duplicates	ChEBI182750_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182750_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182750_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182750_s0.sdf