CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177608 (93872)

Formula C₂₉H₃₇NO₂

MW 431.62

InChIKey RTCKAOKDXNYXEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.9593

PSA 40.54

MR 133.017

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.34206

PM7_Total_Energy_ev -4837.84756

PM7_Electronic_Energy_ev -49102.9445

PM7_Dipole_Debye 6.0662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.841

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 442.46

PM7_COSMO_Volue_cubic_ang 556.17

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 7.841

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.078

PM7_Electronigativity_ev 4.078

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 2.2096842944459207

OPENEYE_Name (8~{S},11~{R},13~{S},14~{S},17~{R})-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(~{Z})-prop-1-enyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

SMILES c1cc(ccc1C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(C=CC)O)N(C)C

Canonical_SMILES C/C=C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21

InChI 1/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,15,17,24-26,32H,8,11-14,16,18H2,1-4H3

InChI_3D 1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,15,17,24-26,32H,8,11-14,16,18H2,1-4H3/b15-5-/t24-,25+,26-,28-,29-/m0/s1

AuxInfo 1/0/N:26,27,28,29,13,1,2,14,3,4,16,17,15,18,12,19,7,20,5,8,6,11,9,22,21,23,10,25,24,30,31,32/E:(3,4)(6,7)(9,10)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;;w12;s8;s9;s11s15;s14;;s18;;s5s10s20;s10s17;s18s22;s12s19;s20s23s24;s13;s25;;;s6s28s29;d11;s24;s1;s2;s3;s4;s7;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;/rC:2.6432,4.9283,0;1.0128,4.3348,0;2.2993,5.8728,0;.669,5.2794,0;1.9981,4.1641,0;1.3105,6.0532,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;4.0908,4.366,0;4.4308,5.3064,0;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.4152,5.4823,0;5.2163,2.0206,0;1.6112,7.7589,0;-.0163,7.1665,0;.9685,6.9929,0;-.8653,-.5013,0;6.3461,4.3663,0;3.1354,4.8407,0;.692,3.9513,0;2.6219,6.2549,0;.1763,5.3648,0;.8677,-.9977,0;3.5986,4.2781,0;4.1085,5.6887,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5031,4.9901,0;5.3273,5.9745,0;5.9074,5.5702,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2282,8.0803,0;1.9326,8.142,0;1.9943,7.4376,0;.0705,7.6589,0;-.1032,6.6741,0;-.5087,7.2533,0;6.8384,4.2786,0;

Duplicates ChEBI177608

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177608.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177608.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177608.sdf

Formula	C₂₉H₃₇NO₂
MW	431.62
InChIKey	RTCKAOKDXNYXEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.9593
PSA	40.54
MR	133.017
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.34206
PM7_Total_Energy_ev	-4837.84756
PM7_Electronic_Energy_ev	-49102.9445
PM7_Dipole_Debye	6.0662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.841
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	442.46
PM7_COSMO_Volue_cubic_ang	556.17
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	7.841
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.078
PM7_Electronigativity_ev	4.078
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	2.2096842944459207
OPENEYE_Name	(8~{S},11~{R},13~{S},14~{S},17~{R})-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(~{Z})-prop-1-enyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	c1cc(ccc1C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(C=CC)O)N(C)C
Canonical_SMILES	C/C=C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
InChI	1/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,15,17,24-26,32H,8,11-14,16,18H2,1-4H3
InChI_3D	1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,15,17,24-26,32H,8,11-14,16,18H2,1-4H3/b15-5-/t24-,25+,26-,28-,29-/m0/s1
AuxInfo	1/0/N:26,27,28,29,13,1,2,14,3,4,16,17,15,18,12,19,7,20,5,8,6,11,9,22,21,23,10,25,24,30,31,32/E:(3,4)(6,7)(9,10)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;;w12;s8;s9;s11s15;s14;;s18;;s5s10s20;s10s17;s18s22;s12s19;s20s23s24;s13;s25;;;s6s28s29;d11;s24;s1;s2;s3;s4;s7;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s32;/rC:2.6432,4.9283,0;1.0128,4.3348,0;2.2993,5.8728,0;.669,5.2794,0;1.9981,4.1641,0;1.3105,6.0532,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;4.0908,4.366,0;4.4308,5.3064,0;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.4152,5.4823,0;5.2163,2.0206,0;1.6112,7.7589,0;-.0163,7.1665,0;.9685,6.9929,0;-.8653,-.5013,0;6.3461,4.3663,0;3.1354,4.8407,0;.692,3.9513,0;2.6219,6.2549,0;.1763,5.3648,0;.8677,-.9977,0;3.5986,4.2781,0;4.1085,5.6887,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5031,4.9901,0;5.3273,5.9745,0;5.9074,5.5702,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2282,8.0803,0;1.9326,8.142,0;1.9943,7.4376,0;.0705,7.6589,0;-.1032,6.6741,0;-.5087,7.2533,0;6.8384,4.2786,0;
Duplicates	ChEBI177608
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177608.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177608.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177608.sdf