CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181487_t1 (97019)

Formula C₂₁H₂₈N₂

MW 308.47

InChIKey PZVINRVCZDFTGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.4088

PSA 27.82

MR 100.428

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.97533

PM7_Total_Energy_ev -3328.53072

PM7_Electronic_Energy_ev -29968.49903

PM7_Dipole_Debye 2.09229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 333.48

PM7_COSMO_Volue_cubic_ang 423.26

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.251

PM7_Electronigativity_ev 4.251

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.184070703408267

OPENEYE_Name (1~{S},2~{R},5~{R},6~{R})-6-(1~{H}-indol-3-yl)-5-isopropenyl-~{N},2-dimethyl-2-vinyl-cyclohexanamine

SMILES CNC1C(C(CCC1(C=C)C)C(=C)C)c2c[nH]c3c2cccc3

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

InChI 1/C21H28N2/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/h6-10,13,15,19-20,22-23H,1-2,11-12H2,3-5H3

InChI_3D 1S/C21H28N2/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/h6-10,13,15,19-20,22-23H,1-2,11-12H2,3-5H3/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/rA:51cCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d4;d6s7;d5s7;;;d10;d11;;s14;s8;s13s14s16;s16;s12s15s18;s13;s19;s1s18;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;s22;s1;s1;s1;/rC:4.9779,.7482,0;;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;5.7791,-.3045,0;5.453,.9041,0;4.5028,.5923,0;4.822,1.2233,0;

Duplicates ChEBI181487_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t1.sdf

Formula	C₂₁H₂₈N₂
MW	308.47
InChIKey	PZVINRVCZDFTGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.4088
PSA	27.82
MR	100.428
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.97533
PM7_Total_Energy_ev	-3328.53072
PM7_Electronic_Energy_ev	-29968.49903
PM7_Dipole_Debye	2.09229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	333.48
PM7_COSMO_Volue_cubic_ang	423.26
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.251
PM7_Electronigativity_ev	4.251
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.184070703408267
OPENEYE_Name	(1~{S},2~{R},5~{R},6~{R})-6-(1~{H}-indol-3-yl)-5-isopropenyl-~{N},2-dimethyl-2-vinyl-cyclohexanamine
SMILES	CNC1C(C(CCC1(C=C)C)C(=C)C)c2c[nH]c3c2cccc3
Canonical_SMILES	CN[C@H]1[C@H]([C@@H](CC[C@]1(C)C=C)C(=C)C)c1c[nH]c2c1cccc2
InChI	1/C21H28N2/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/h6-10,13,15,19-20,22-23H,1-2,11-12H2,3-5H3
InChI_3D	1S/C21H28N2/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/h6-10,13,15,19-20,22-23H,1-2,11-12H2,3-5H3/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/rA:51cCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d4;d6s7;d5s7;;;d10;d11;;s14;s8;s13s14s16;s16;s12s15s18;s13;s19;s1s18;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;s22;s1;s1;s1;/rC:4.9779,.7482,0;;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;5.7791,-.3045,0;5.453,.9041,0;4.5028,.5923,0;4.822,1.2233,0;
Duplicates	ChEBI181487_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181487_t1.sdf