CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9951_p0 (4559)

Formula C₂₇H₃₉NO₂

MW 409.61

InChIKey MALFODICFSIXPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

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 3.25

logP 4.9233

PSA 52.49

MR 127.875

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.9652

PM7_Total_Energy_ev -4620.63932

PM7_Electronic_Energy_ev -45125.07481

PM7_Dipole_Debye 3.09568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev 0.62

PM7_COSMO_Area_square_ang 431.12

PM7_COSMO_Volue_cubic_ang 536.09

PM7_Electron_Affinity_ev -0.62

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -4.056

PM7_Electronigativity_ev 4.056

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 1.759103507271172

OPENEYE_Name (2~{S},3~{R},5~{S})-2-[(1~{S})-1-[(3~{S},6~{a}~{R},11~{a}~{S},11~{b}~{R})-3-hydroxy-10,11~{b}-dimethyl-1,2,3,4,6,6~{a},11,11~{a}-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidin-3-ol

SMILES c1cc(c(c2c1C3CC=C4CC(CCC4(C3C2)C)O)C)C(C5C(CC(CN5)C)O)C

Canonical_SMILES C[C@@H]1CN[C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C

InChI 1/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3

InChI_3D 1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

AuxInfo 1/0/N:24,23,26,25,7,10,2,1,12,13,14,11,9,15,18,6,27,8,19,5,3,16,4,17,20,21,22,28,29,30/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s4;s7;s8;;s12;;;s3s10;s9s16;s14s15;s11s12;s14;s20;s8s13s17;s6;s18;s22;;s5s21s26;s15s21;s19;s20;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:2.9077,4.5021,0;2.5612,3.554,0;2.2627,5.2764,0;1.2635,5.1073,0;1.5589,3.3794,0;.9123,4.1591,0;1.6653,8.7292,0;.6629,8.5494,0;.6082,5.8754,0;2.313,7.9501,0;.0181,9.3179,0;-1.3137,8.1938,0;-.6665,7.4293,0;;-.8675,1.5027,0;1.9629,7.0016,0;.9639,6.8313,0;-.8675,.4975,0;-.9719,9.1434,0;.8675,.4975,0;.8675,1.5027,0;.3179,7.6049,0;-.8128,3.8651,0;-1.4629,-1.1481,0;-.3252,8.3707,0;2.1516,2.0953,0;1.2132,2.441,0;0,2.0104,0;-2.696,9.4432,0;2.5912,.7997,0;3.4004,4.5877,0;2.882,3.1704,0;1.8368,9.1989,0;.288,5.4914,0;.1757,6.1263,0;2.6361,8.3317,0;2.7448,7.6982,0;-.1529,9.7878,0;.4512,9.5679,0;-1.6335,7.8095,0;-1.7477,8.4421,0;-.4942,6.9599,0;-1.0987,7.1777,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.0485,6.509,0;1.1368,7.3004,0;-1.36,.5838,0;-.9725,9.6434,0;1.0376,.0273,0;1.3597,1.4149,0;-.7288,3.3722,0;-.8968,4.358,0;-1.3057,3.7811,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;.0577,8.6923,0;-.7081,8.0491,0;-.6468,8.7536,0;1.9787,1.6262,0;2.3244,2.5645,0;2.6207,1.9225,0;.744,2.6139,0;0,2.5104,0;-2.8682,9.9127,0;2.9122,.4164,0;

Duplicates ChEBI9951_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p0.sdf

Formula	C₂₇H₃₉NO₂
MW	409.61
InChIKey	MALFODICFSIXPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
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	3.25
logP	4.9233
PSA	52.49
MR	127.875
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.9652
PM7_Total_Energy_ev	-4620.63932
PM7_Electronic_Energy_ev	-45125.07481
PM7_Dipole_Debye	3.09568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	0.62
PM7_COSMO_Area_square_ang	431.12
PM7_COSMO_Volue_cubic_ang	536.09
PM7_Electron_Affinity_ev	-0.62
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-4.056
PM7_Electronigativity_ev	4.056
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	1.759103507271172
OPENEYE_Name	(2~{S},3~{R},5~{S})-2-[(1~{S})-1-[(3~{S},6~{a}~{R},11~{a}~{S},11~{b}~{R})-3-hydroxy-10,11~{b}-dimethyl-1,2,3,4,6,6~{a},11,11~{a}-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidin-3-ol
SMILES	c1cc(c(c2c1C3CC=C4CC(CCC4(C3C2)C)O)C)C(C5C(CC(CN5)C)O)C
Canonical_SMILES	C[C@@H]1CN[C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI	1/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3
InChI_3D	1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
AuxInfo	1/0/N:24,23,26,25,7,10,2,1,12,13,14,11,9,15,18,6,27,8,19,5,3,16,4,17,20,21,22,28,29,30/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s4;s7;s8;;s12;;;s3s10;s9s16;s14s15;s11s12;s14;s20;s8s13s17;s6;s18;s22;;s5s21s26;s15s21;s19;s20;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;s30;/rC:2.9077,4.5021,0;2.5612,3.554,0;2.2627,5.2764,0;1.2635,5.1073,0;1.5589,3.3794,0;.9123,4.1591,0;1.6653,8.7292,0;.6629,8.5494,0;.6082,5.8754,0;2.313,7.9501,0;.0181,9.3179,0;-1.3137,8.1938,0;-.6665,7.4293,0;;-.8675,1.5027,0;1.9629,7.0016,0;.9639,6.8313,0;-.8675,.4975,0;-.9719,9.1434,0;.8675,.4975,0;.8675,1.5027,0;.3179,7.6049,0;-.8128,3.8651,0;-1.4629,-1.1481,0;-.3252,8.3707,0;2.1516,2.0953,0;1.2132,2.441,0;0,2.0104,0;-2.696,9.4432,0;2.5912,.7997,0;3.4004,4.5877,0;2.882,3.1704,0;1.8368,9.1989,0;.288,5.4914,0;.1757,6.1263,0;2.6361,8.3317,0;2.7448,7.6982,0;-.1529,9.7878,0;.4512,9.5679,0;-1.6335,7.8095,0;-1.7477,8.4421,0;-.4942,6.9599,0;-1.0987,7.1777,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.0485,6.509,0;1.1368,7.3004,0;-1.36,.5838,0;-.9725,9.6434,0;1.0376,.0273,0;1.3597,1.4149,0;-.7288,3.3722,0;-.8968,4.358,0;-1.3057,3.7811,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;.0577,8.6923,0;-.7081,8.0491,0;-.6468,8.7536,0;1.9787,1.6262,0;2.3244,2.5645,0;2.6207,1.9225,0;.744,2.6139,0;0,2.5104,0;-2.8682,9.9127,0;2.9122,.4164,0;
Duplicates	ChEBI9951_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9951_p0.sdf