CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13361_s0_p7 (11105)

Formula C₁₈H₂₄N

MW 254.39

InChIKey NSHMKXVHJBBKTN-CNNRWRSHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 2.7416

PSA 4.44

MR 84.0837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.04959

PM7_Total_Energy_ev -2714.28415

PM7_Electronic_Energy_ev -21343.61159

PM7_Dipole_Debye 14.80918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.856

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 306.24

PM7_COSMO_Volue_cubic_ang 359.91

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 11.856

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -7.86

PM7_Electronigativity_ev 7.86

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 7.73018018018018

OPENEYE_Name dimethyl-[(1~{S})-1-methyl-3,3-diphenyl-propyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)CC(C)[NH+](C)C

Canonical_SMILES C[C@H]([NH+](C)C)CC(c1ccccc1)c1ccccc1

InChI 1/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/p+1/fC18H24N/h19H/q+1

InChI_3D 1S/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,9,10,16,18,11,12,17,19/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11s12s16;s13s16;s14s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-2,4.7604,0;-3,2.7604,0;-4,3.7604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;-3,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-2.5,4.7604,0;-1.5,4.7604,0;-2,5.2604,0;-2.5,2.7604,0;-3.5,2.7604,0;-3,2.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,3.2604,0;-3,4.2604,0;

Duplicates DB13361_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p7.sdf

Formula	C₁₈H₂₄N
MW	254.39
InChIKey	NSHMKXVHJBBKTN-CNNRWRSHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	2.7416
PSA	4.44
MR	84.0837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.04959
PM7_Total_Energy_ev	-2714.28415
PM7_Electronic_Energy_ev	-21343.61159
PM7_Dipole_Debye	14.80918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.856
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	306.24
PM7_COSMO_Volue_cubic_ang	359.91
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	11.856
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-7.86
PM7_Electronigativity_ev	7.86
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	7.73018018018018
OPENEYE_Name	dimethyl-[(1~{S})-1-methyl-3,3-diphenyl-propyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)CC(C)[NH+](C)C
Canonical_SMILES	C[C@H]([NH+](C)C)CC(c1ccccc1)c1ccccc1
InChI	1/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/p+1/fC18H24N/h19H/q+1
InChI_3D	1S/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,9,10,16,18,11,12,17,19/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11s12s16;s13s16;s14s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-2,4.7604,0;-3,2.7604,0;-4,3.7604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;-3,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-2.5,4.7604,0;-1.5,4.7604,0;-2,5.2604,0;-2.5,2.7604,0;-3.5,2.7604,0;-3,2.2604,0;-4,3.2604,0;-4,4.2604,0;-4.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;-2,3.2604,0;-3,4.2604,0;
Duplicates	DB13361_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13361_s0_p7.sdf