CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12594_p7 (10369)

Formula C₂₄H₃₆ClN₂O₂

MW 420.01

InChIKey HSQAARMBHJCUOK-IGPVXWFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 3.5555

PSA 65.94

MR 120.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.80554

PM7_Total_Energy_ev -4659.2722

PM7_Electronic_Energy_ev -44777.16016

PM7_Dipole_Debye 17.50799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.876

PM7_LUMO_Energy_ev -3.528

PM7_COSMO_Area_square_ang 415.65

PM7_COSMO_Volue_cubic_ang 531.55

PM7_Electron_Affinity_ev 3.528

PM7_Ionization_Energy_ev 11.876

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -7.702

PM7_Electronigativity_ev 7.702

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 7.105989937709631

OPENEYE_Name 3-[3-(1-adamantylmethylcarbamoyl)-4-chloro-phenyl]propyl-(3-hydroxypropyl)ammonium

SMILES c1cc(c(cc1CCC[NH2+]CCCO)C(=O)NCC23CC4CC(C2)CC(C4)C3)Cl

Canonical_SMILES OCCC[NH2+]CCCc1ccc(c(c1)C(=O)NC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Cl

InChI 1/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/p+1/fC24H36ClN2O2/h26-27H/q+1

InChI_3D 1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/p+1/t18-,19+,20-,24-

AuxInfo 1/1/N:20,21,18,1,2,22,23,24,8,9,10,3,11,12,13,19,5,14,15,16,4,6,7,17,29,26,25,28,27/E:(9,10,11)(13,14,15)(18,19,20)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;s5;s17;s18;;s20;s21;s21;s7s19;s22s23;d7;s24;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s26;/rC:1.0631,7.8188,0;1.9218,7.2963,0;.1612,6.3367,0;1.0199,5.8141,0;.1871,7.3364,0;1.9045,6.2913,0;.9939,4.8145,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-.6671,7.8562,0;1.8206,3.2925,0;-1.5214,8.376,0;-4.9385,10.4554,0;-2.3757,8.8959,0;-4.0842,9.9355,0;-5.7927,10.9752,0;1.8466,4.2921,0;-3.2299,9.4157,0;.1151,4.3372,0;-6.647,11.495,0;2.7588,5.7715,0;1.0739,8.3187,0;2.3597,7.5375,0;-.2778,6.0974,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-.9271,7.4291,0;-.4072,8.2833,0;1.3208,3.3055,0;2.3204,3.2795,0;-1.7813,7.9489,0;-1.2615,8.8032,0;-5.1984,10.0282,0;-4.6786,10.8825,0;-2.6356,8.4687,0;-2.1158,9.323,0;-3.8243,10.3627,0;-4.3441,9.5084,0;-6.0527,10.5481,0;-5.5328,11.4023,0;2.286,4.5308,0;-3.4899,8.9886,0;-7.0857,11.2551,0;-2.97,9.8428,0;

Duplicates DB12594_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12594_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12594_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12594_p7.sdf

Formula	C₂₄H₃₆ClN₂O₂
MW	420.01
InChIKey	HSQAARMBHJCUOK-IGPVXWFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	3.5555
PSA	65.94
MR	120.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.80554
PM7_Total_Energy_ev	-4659.2722
PM7_Electronic_Energy_ev	-44777.16016
PM7_Dipole_Debye	17.50799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.876
PM7_LUMO_Energy_ev	-3.528
PM7_COSMO_Area_square_ang	415.65
PM7_COSMO_Volue_cubic_ang	531.55
PM7_Electron_Affinity_ev	3.528
PM7_Ionization_Energy_ev	11.876
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-7.702
PM7_Electronigativity_ev	7.702
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	7.105989937709631
OPENEYE_Name	3-[3-(1-adamantylmethylcarbamoyl)-4-chloro-phenyl]propyl-(3-hydroxypropyl)ammonium
SMILES	c1cc(c(cc1CCC[NH2+]CCCO)C(=O)NCC23CC4CC(C2)CC(C4)C3)Cl
Canonical_SMILES	OCCC[NH2+]CCCc1ccc(c(c1)C(=O)NC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)Cl
InChI	1/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/p+1/fC24H36ClN2O2/h26-27H/q+1
InChI_3D	1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/p+1/t18-,19+,20-,24-
AuxInfo	1/1/N:20,21,18,1,2,22,23,24,8,9,10,3,11,12,13,19,5,14,15,16,4,6,7,17,29,26,25,28,27/E:(9,10,11)(13,14,15)(18,19,20)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;;;s8s9s11;s8s10s12;s9s10s13;s11s12s13;s5;s17;s18;;s20;s21;s21;s7s19;s22s23;d7;s24;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s26;/rC:1.0631,7.8188,0;1.9218,7.2963,0;.1612,6.3367,0;1.0199,5.8141,0;.1871,7.3364,0;1.9045,6.2913,0;.9939,4.8145,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-.6671,7.8562,0;1.8206,3.2925,0;-1.5214,8.376,0;-4.9385,10.4554,0;-2.3757,8.8959,0;-4.0842,9.9355,0;-5.7927,10.9752,0;1.8466,4.2921,0;-3.2299,9.4157,0;.1151,4.3372,0;-6.647,11.495,0;2.7588,5.7715,0;1.0739,8.3187,0;2.3597,7.5375,0;-.2778,6.0974,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-.9271,7.4291,0;-.4072,8.2833,0;1.3208,3.3055,0;2.3204,3.2795,0;-1.7813,7.9489,0;-1.2615,8.8032,0;-5.1984,10.0282,0;-4.6786,10.8825,0;-2.6356,8.4687,0;-2.1158,9.323,0;-3.8243,10.3627,0;-4.3441,9.5084,0;-6.0527,10.5481,0;-5.5328,11.4023,0;2.286,4.5308,0;-3.4899,8.9886,0;-7.0857,11.2551,0;-2.97,9.8428,0;
Duplicates	DB12594_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12594_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12594_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12594_p7.sdf