CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06200_p0 (5711)

Formula C₁₉H₃₂N₂

MW 288.48

InChIKey CTIRHWCPXYGDGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 0

XLogP3 0

XLogP 3.46

logP 3.1062

PSA 6.48

MR 96.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.28485

PM7_Total_Energy_ev -3136.13649

PM7_Electronic_Energy_ev -28534.98357

PM7_Dipole_Debye 2.47299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.774

PM7_LUMO_Energy_ev 2.638

PM7_COSMO_Area_square_ang 323.47

PM7_COSMO_Volue_cubic_ang 407.34

PM7_Electron_Affinity_ev -2.638

PM7_Ionization_Energy_ev 7.774

PM7_Energy_Gap_ev 10.412

PM7_Global_Hardness_ev 5.206

PM7_Global_Softness_ev 0.1920860545524395

PM7_Chemical_Potential_ev -2.568

PM7_Electronigativity_ev 2.568

PM7_Back_Donation_Energy_ev -1.3015

PM7_Electrophilicity_ev 0.6333676527084133

OPENEYE_Name 3,7-bis(cyclopropylmethyl)spiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]

SMILES C1CCC2(C1)C3CN(CC2CN(C3)CC4CC4)CC5CC5

Canonical_SMILES C1CCC2(C1)[C@@H]1CN(C[C@H]2CN(C1)CC1CC1)CC1CC1

InChI 1/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2

InChI_3D 1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/t17-,18+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,18,19,9,10,11,12,15,16,13,14,17,20,21/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)/rA:53nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1;s2;;;;;s9s11;s10s12;s3s4;s5s6;s7s8s13s14;s15;s16;s9s10s18;s11s12s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;/rC:;-1.0046,.0052,0;1.3141,-6.7142,0;.6682,-7.4776,0;-2.3958,-5.9504,0;-1.7566,-6.7195,0;.3056,-.957,0;-1.32,-.9488,0;-.1568,-2.9175,0;.8478,-2.9175,0;-1.8972,-2.9124,0;-.8926,-2.9124,0;-1.0245,-2.4152,0;-.0198,-2.4152,0;.3283,-6.5352,0;-1.4085,-5.78,0;-.5101,-1.5434,0;.336,-4.7852,0;-1.4042,-4.78,0;.3404,-3.7852,0;-1.3999,-3.78,0;-.0497,.4975,0;.4896,.1015,0;-1.4931,.1117,0;-.9498,.5022,0;1.746,-6.9661,0;1.4873,-6.2452,0;.2343,-7.7262,0;.9882,-7.8618,0;-2.8299,-6.1985,0;-2.565,-5.4799,0;-1.325,-6.9718,0;-2.0799,-7.1009,0;.7634,-.7559,0;.5534,-1.3913,0;-1.5722,-1.3806,0;-1.7757,-.7431,0;-.0691,-2.4253,0;.3358,-2.8319,0;1.0989,-2.4852,0;1.2798,-3.1693,0;-2.3312,-3.1607,0;-2.1451,-2.4782,0;-1.3845,-2.8228,0;-.9766,-2.4195,0;-1.3754,-2.059,0;.336,-2.0639,0;-.1644,-6.6202,0;-.9166,-5.8693,0;-.164,-4.783,0;.836,-4.7874,0;-1.9042,-4.7778,0;-.9042,-4.7821,0;

Duplicates DB06200_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p0.sdf

Formula	C₁₉H₃₂N₂
MW	288.48
InChIKey	CTIRHWCPXYGDGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	0
XLogP3	0
XLogP	3.46
logP	3.1062
PSA	6.48
MR	96.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.28485
PM7_Total_Energy_ev	-3136.13649
PM7_Electronic_Energy_ev	-28534.98357
PM7_Dipole_Debye	2.47299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.774
PM7_LUMO_Energy_ev	2.638
PM7_COSMO_Area_square_ang	323.47
PM7_COSMO_Volue_cubic_ang	407.34
PM7_Electron_Affinity_ev	-2.638
PM7_Ionization_Energy_ev	7.774
PM7_Energy_Gap_ev	10.412
PM7_Global_Hardness_ev	5.206
PM7_Global_Softness_ev	0.1920860545524395
PM7_Chemical_Potential_ev	-2.568
PM7_Electronigativity_ev	2.568
PM7_Back_Donation_Energy_ev	-1.3015
PM7_Electrophilicity_ev	0.6333676527084133
OPENEYE_Name	3,7-bis(cyclopropylmethyl)spiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclopentane]
SMILES	C1CCC2(C1)C3CN(CC2CN(C3)CC4CC4)CC5CC5
Canonical_SMILES	C1CCC2(C1)[C@@H]1CN(C[C@H]2CN(C1)CC1CC1)CC1CC1
InChI	1/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2
InChI_3D	1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2/t17-,18+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,18,19,9,10,11,12,15,16,13,14,17,20,21/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)/rA:53nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1;s2;;;;;s9s11;s10s12;s3s4;s5s6;s7s8s13s14;s15;s16;s9s10s18;s11s12s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;/rC:;-1.0046,.0052,0;1.3141,-6.7142,0;.6682,-7.4776,0;-2.3958,-5.9504,0;-1.7566,-6.7195,0;.3056,-.957,0;-1.32,-.9488,0;-.1568,-2.9175,0;.8478,-2.9175,0;-1.8972,-2.9124,0;-.8926,-2.9124,0;-1.0245,-2.4152,0;-.0198,-2.4152,0;.3283,-6.5352,0;-1.4085,-5.78,0;-.5101,-1.5434,0;.336,-4.7852,0;-1.4042,-4.78,0;.3404,-3.7852,0;-1.3999,-3.78,0;-.0497,.4975,0;.4896,.1015,0;-1.4931,.1117,0;-.9498,.5022,0;1.746,-6.9661,0;1.4873,-6.2452,0;.2343,-7.7262,0;.9882,-7.8618,0;-2.8299,-6.1985,0;-2.565,-5.4799,0;-1.325,-6.9718,0;-2.0799,-7.1009,0;.7634,-.7559,0;.5534,-1.3913,0;-1.5722,-1.3806,0;-1.7757,-.7431,0;-.0691,-2.4253,0;.3358,-2.8319,0;1.0989,-2.4852,0;1.2798,-3.1693,0;-2.3312,-3.1607,0;-2.1451,-2.4782,0;-1.3845,-2.8228,0;-.9766,-2.4195,0;-1.3754,-2.059,0;.336,-2.0639,0;-.1644,-6.6202,0;-.9166,-5.8693,0;-.164,-4.783,0;.836,-4.7874,0;-1.9042,-4.7778,0;-.9042,-4.7821,0;
Duplicates	DB06200_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06200_p0.sdf