CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6145_p0 (2710)

Formula C₂₅H₄₄N₂

MW 372.64

InChIKey YTNIUPZRMQLHNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 5.4457

PSA 6.48

MR 118.631

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.04585

PM7_Total_Energy_ev -4037.80064

PM7_Electronic_Energy_ev -41420.95022

PM7_Dipole_Debye 2.22191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev 1.407

PM7_COSMO_Area_square_ang 410.38

PM7_COSMO_Volue_cubic_ang 526.59

PM7_Electron_Affinity_ev -1.407

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 9.86

PM7_Global_Hardness_ev 4.93

PM7_Global_Softness_ev 0.2028397565922921

PM7_Chemical_Potential_ev -3.523

PM7_Electronigativity_ev 3.523

PM7_Back_Donation_Energy_ev -1.2325

PM7_Electrophilicity_ev 1.2587757606490872

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-[(1~{S})-1-(dimethylamino)ethyl]-~{N},~{N},10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-amine

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)N(C)C)C)C)N(C)C

Canonical_SMILES CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C)C

InChI 1/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3

InChI_3D 1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1

AuxInfo 1/0/N:20,18,19,23,24,21,22,1,3,7,5,8,6,9,10,4,25,2,15,11,14,13,12,16,17,27,26/E:(4,5)(6,7)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;;;s14s20;s15s21s22;s23s24s25;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;.049,-2.4104,0;-1.5798,-1.8212,0;5.7959,4.6705,0;4.6796,5.9949,0;4.0908,4.366,0;-.5953,-1.6456,0;4.8555,5.0105,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;.4314,-2.0883,0;-.3334,-2.7326,0;.3711,-2.7928,0;-1.492,-2.3134,0;-1.6676,-1.329,0;-2.072,-1.909,0;5.6259,4.2003,0;5.9659,5.1408,0;6.2661,4.5006,0;5.1718,6.0828,0;4.1874,5.907,0;4.5917,6.4871,0;3.7085,4.0437,0;

Duplicates ChEBI6145_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p0.sdf

Formula	C₂₅H₄₄N₂
MW	372.64
InChIKey	YTNIUPZRMQLHNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	5.4457
PSA	6.48
MR	118.631
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.04585
PM7_Total_Energy_ev	-4037.80064
PM7_Electronic_Energy_ev	-41420.95022
PM7_Dipole_Debye	2.22191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	1.407
PM7_COSMO_Area_square_ang	410.38
PM7_COSMO_Volue_cubic_ang	526.59
PM7_Electron_Affinity_ev	-1.407
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	9.86
PM7_Global_Hardness_ev	4.93
PM7_Global_Softness_ev	0.2028397565922921
PM7_Chemical_Potential_ev	-3.523
PM7_Electronigativity_ev	3.523
PM7_Back_Donation_Energy_ev	-1.2325
PM7_Electrophilicity_ev	1.2587757606490872
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-[(1~{S})-1-(dimethylamino)ethyl]-~{N},~{N},10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-amine
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)N(C)C)C)C)N(C)C
Canonical_SMILES	CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C)C
InChI	1/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3
InChI_3D	1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1
AuxInfo	1/0/N:20,18,19,23,24,21,22,1,3,7,5,8,6,9,10,4,25,2,15,11,14,13,12,16,17,27,26/E:(4,5)(6,7)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;;;s14s20;s15s21s22;s23s24s25;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;.049,-2.4104,0;-1.5798,-1.8212,0;5.7959,4.6705,0;4.6796,5.9949,0;4.0908,4.366,0;-.5953,-1.6456,0;4.8555,5.0105,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;.4314,-2.0883,0;-.3334,-2.7326,0;.3711,-2.7928,0;-1.492,-2.3134,0;-1.6676,-1.329,0;-2.072,-1.909,0;5.6259,4.2003,0;5.9659,5.1408,0;6.2661,4.5006,0;5.1718,6.0828,0;4.1874,5.907,0;4.5917,6.4871,0;3.7085,4.0437,0;
Duplicates	ChEBI6145_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6145_p0.sdf