CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191992_s0 (105693)

Formula C₂₉H₄₈O

MW 412.7

InChIKey CTWRZEHGRSDRPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.06

logP 7.8008

PSA 20.23

MR 132.755

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.26815

PM7_Total_Energy_ev -4507.00207

PM7_Electronic_Energy_ev -47356.58202

PM7_Dipole_Debye 2.32986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev 1.293

PM7_COSMO_Area_square_ang 452.53

PM7_COSMO_Volue_cubic_ang 586.42

PM7_Electron_Affinity_ev -1.293

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 10.327

PM7_Global_Hardness_ev 5.1635

PM7_Global_Softness_ev 0.19366708627868695

PM7_Chemical_Potential_ev -3.8705

PM7_Electronigativity_ev 3.8705

PM7_Back_Donation_Energy_ev -1.290875

PM7_Electrophilicity_ev 1.4506410622639683

OPENEYE_Name (3~{R},4~{R},5~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-4,10,13-trimethyl-17-[(~{E},1~{R})-1,4,5-trimethylhex-3-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)C)O)C)C)C(C)CC=C(C)C(C)C

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

InChI 1/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8,10,18,20-21,23-27,30H,9,11-17H2,1-7H3

InChI_3D 1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8,10,18,20-21,23-27,30H,9,11-17H2,1-7H3/b19-8+/t20-,21-,23-,24+,25-,26+,27-,28-,29-/m1/s1

AuxInfo 1/0/N:24,25,20,26,21,23,22,3,27,1,5,8,6,7,9,10,11,28,4,29,16,2,15,14,12,13,17,19,18,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;;s6;;s7;s9;s2s6;s2s7;s5;s8;s14;s9s16;s11s13s14;s10s12s15;s4;s16;s18;s19;;;;s3;s4s24s25;s15s26s27;s17;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;/rC:3.4748,.0023,0;3.4759,1.0071,0;5.6201,5.6549,0;5.4442,6.6394,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;1.7358,1.0056,0;4.349,2.5184,0;4.5038,6.9793,0;1.9909,-1.8399,0;2.6037,.5088,0;5.2163,2.0206,0;6.8533,6.5192,0;6.9735,7.9283,0;3.4464,5.1306,0;4.8555,5.0105,0;6.2089,7.2839,0;4.0908,4.366,0;-.5953,-1.6456,0;3.9075,-.2483,0;6.0903,5.485,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.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;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;4.3338,6.5091,0;4.6738,7.4495,0;4.0336,7.1493,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;7.2357,6.8415,0;6.471,6.197,0;7.1756,6.1369,0;6.6512,8.3106,0;7.2957,7.546,0;7.3558,8.2506,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.1777,4.6282,0;4.5332,5.3928,0;5.8866,7.6662,0;3.7085,4.0437,0;-1.0876,-1.7334,0;

Duplicates ChEBI191992_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191992_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191992_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191992_s0.sdf

Formula	C₂₉H₄₈O
MW	412.7
InChIKey	CTWRZEHGRSDRPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.06
logP	7.8008
PSA	20.23
MR	132.755
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.26815
PM7_Total_Energy_ev	-4507.00207
PM7_Electronic_Energy_ev	-47356.58202
PM7_Dipole_Debye	2.32986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	1.293
PM7_COSMO_Area_square_ang	452.53
PM7_COSMO_Volue_cubic_ang	586.42
PM7_Electron_Affinity_ev	-1.293
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	10.327
PM7_Global_Hardness_ev	5.1635
PM7_Global_Softness_ev	0.19366708627868695
PM7_Chemical_Potential_ev	-3.8705
PM7_Electronigativity_ev	3.8705
PM7_Back_Donation_Energy_ev	-1.290875
PM7_Electrophilicity_ev	1.4506410622639683
OPENEYE_Name	(3~{R},4~{R},5~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-4,10,13-trimethyl-17-[(~{E},1~{R})-1,4,5-trimethylhex-3-enyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)C)O)C)C)C(C)CC=C(C)C(C)C
Canonical_SMILES	C/C(=CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@@]1(C)CC[C@H]([C@@H]2C)O)C)/C(C)C
InChI	1/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8,10,18,20-21,23-27,30H,9,11-17H2,1-7H3
InChI_3D	1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8,10,18,20-21,23-27,30H,9,11-17H2,1-7H3/b19-8+/t20-,21-,23-,24+,25-,26+,27-,28-,29-/m1/s1
AuxInfo	1/0/N:24,25,20,26,21,23,22,3,27,1,5,8,6,7,9,10,11,28,4,29,16,2,15,14,12,13,17,19,18,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;;s6;;s7;s9;s2s6;s2s7;s5;s8;s14;s9s16;s11s13s14;s10s12s15;s4;s16;s18;s19;;;;s3;s4s24s25;s15s26s27;s17;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;/rC:3.4748,.0023,0;3.4759,1.0071,0;5.6201,5.6549,0;5.4442,6.6394,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;1.7358,1.0056,0;4.349,2.5184,0;4.5038,6.9793,0;1.9909,-1.8399,0;2.6037,.5088,0;5.2163,2.0206,0;6.8533,6.5192,0;6.9735,7.9283,0;3.4464,5.1306,0;4.8555,5.0105,0;6.2089,7.2839,0;4.0908,4.366,0;-.5953,-1.6456,0;3.9075,-.2483,0;6.0903,5.485,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.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;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;4.3338,6.5091,0;4.6738,7.4495,0;4.0336,7.1493,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;7.2357,6.8415,0;6.471,6.197,0;7.1756,6.1369,0;6.6512,8.3106,0;7.2957,7.546,0;7.3558,8.2506,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.1777,4.6282,0;4.5332,5.3928,0;5.8866,7.6662,0;3.7085,4.0437,0;-1.0876,-1.7334,0;
Duplicates	ChEBI191992_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191992_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191992_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191992_s0.sdf