CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181487_t0 (97018)

Formula C₂₁H₂₄N₂

MW 304.43

InChIKey KGWATBYKCMCFLC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 5.48758

PSA 39.58

MR 98.4327

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.57176

PM7_Total_Energy_ev -3273.49206

PM7_Electronic_Energy_ev -28337.1774

PM7_Dipole_Debye 1.4028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 330.13

PM7_COSMO_Volue_cubic_ang 414.26

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.122266144578313

OPENEYE_Name 3-[(1~{R},2~{S},3~{R},6~{R})-2-isocyano-6-isopropenyl-3-methyl-3-vinyl-cyclohexyl]-1~{H}-indole

SMILES [C-]#[N+]C1C(C(CCC1(C=C)C)C(=C)C)c2c[nH]c3c2cccc3

Canonical_SMILES C#[N][C@H]1[C@H]([C@@H](CC[C@]1(C)C=C)C(=C)C)c1c[nH]c2c1cccc2

InChI 1/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3

InChI_3D 1S/C21H25N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h5-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m0/s1

AuxInfo 1/0/N:10,11,20,21,1,12,2,3,4,5,14,15,6,13,17,7,8,9,16,18,19,22,23/CRV:5-1,22+1/rA:47cC-CCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d4;d6s7;d5s7;;;d10;d11;;s14;s8;s13s14s16;s16;s12s15s18;s13;s19;t1s18;s6s9;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s23;/rC:5.9567,.5431,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.3595,-1.6621,0;1.9144,-1.8173,0;6.6882,-2.4033,0;2.2233,-2.7684,0;4.0475,-3.5096,0;4.9355,-3.0386,0;3.2345,-1.9769,0;3.2015,-2.9764,0;4.1225,-1.5059,0;4.9775,-2.0343,0;1.5542,-3.5115,0;5.3512,-1.1068,0;5.2897,-.202,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.8483,-1.7676,0;7.2064,-1.1862,0;1.4253,-1.7134,0;2.249,-1.4458,0;6.8413,-2.8793,0;3.7118,-3.8802,0;4.3545,-3.9042,0;5.0886,-3.5146,0;5.431,-2.9715,0;2.7394,-2.0469,0;3.0133,-3.4396,0;3.8143,-1.1122,0;1.9257,-3.8461,0;1.2196,-3.8831,0;1.1826,-3.1769,0;5.815,-1.2937,0;4.8875,-.9199,0;5.5381,-.643,0;2.8483,1.7924,0;

Duplicates ChEBI181487_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t0.sdf

Formula	C₂₁H₂₄N₂
MW	304.43
InChIKey	KGWATBYKCMCFLC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	5.48758
PSA	39.58
MR	98.4327
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.57176
PM7_Total_Energy_ev	-3273.49206
PM7_Electronic_Energy_ev	-28337.1774
PM7_Dipole_Debye	1.4028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	330.13
PM7_COSMO_Volue_cubic_ang	414.26
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.122266144578313
OPENEYE_Name	3-[(1~{R},2~{S},3~{R},6~{R})-2-isocyano-6-isopropenyl-3-methyl-3-vinyl-cyclohexyl]-1~{H}-indole
SMILES	[C-]#[N+]C1C(C(CCC1(C=C)C)C(=C)C)c2c[nH]c3c2cccc3
Canonical_SMILES	C#[N][C@H]1[C@H]([C@@H](CC[C@]1(C)C=C)C(=C)C)c1c[nH]c2c1cccc2
InChI	1/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3
InChI_3D	1S/C21H25N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h5-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m0/s1
AuxInfo	1/0/N:10,11,20,21,1,12,2,3,4,5,14,15,6,13,17,7,8,9,16,18,19,22,23/CRV:5-1,22+1/rA:47cC-CCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d4;d6s7;d5s7;;;d10;d11;;s14;s8;s13s14s16;s16;s12s15s18;s13;s19;t1s18;s6s9;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s23;/rC:5.9567,.5431,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.3595,-1.6621,0;1.9144,-1.8173,0;6.6882,-2.4033,0;2.2233,-2.7684,0;4.0475,-3.5096,0;4.9355,-3.0386,0;3.2345,-1.9769,0;3.2015,-2.9764,0;4.1225,-1.5059,0;4.9775,-2.0343,0;1.5542,-3.5115,0;5.3512,-1.1068,0;5.2897,-.202,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.8483,-1.7676,0;7.2064,-1.1862,0;1.4253,-1.7134,0;2.249,-1.4458,0;6.8413,-2.8793,0;3.7118,-3.8802,0;4.3545,-3.9042,0;5.0886,-3.5146,0;5.431,-2.9715,0;2.7394,-2.0469,0;3.0133,-3.4396,0;3.8143,-1.1122,0;1.9257,-3.8461,0;1.2196,-3.8831,0;1.1826,-3.1769,0;5.815,-1.2937,0;4.8875,-.9199,0;5.5381,-.643,0;2.8483,1.7924,0;
Duplicates	ChEBI181487_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t0.sdf