CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06833_p0 (6144)

Formula C₂₃H₂₈N₂

MW 332.49

InChIKey MMIJMYOYKAKQPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 5.9997

PSA 16.96

MR 107.544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.06305

PM7_Total_Energy_ev -3575.15287

PM7_Electronic_Energy_ev -29801.07795

PM7_Dipole_Debye 3.42948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.108

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 389.2

PM7_COSMO_Volue_cubic_ang 438.5

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 8.108

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -4.2005

PM7_Electronigativity_ev 4.2005

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 2.25773515674984

OPENEYE_Name ~{N}-(cyclohexylmethyl)-1-[1-(p-tolyl)indol-3-yl]methanamine

SMILES c1ccc2c(c1)c(cn2c3ccc(cc3)C)CNCC4CCCCC4

Canonical_SMILES Cc1ccc(cc1)n1cc(c2c1cccc2)CNCC1CCCCC1

InChI 1/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3

InChI_3D 1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3

AuxInfo 1/0/N:21,15,16,17,1,2,18,19,3,6,4,5,7,8,23,22,9,11,20,12,14,10,13,25,24/E:(3,4)(7,8)(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;s15;s15;s16;s17;s18s19;s11;s12;s20;s9s13s14;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:;0,1.0058,0;.868,-.4978,0;4.2953,3.4388,0;2.6453,3.9749,0;.868,1.5138,0;3.9847,2.4827,0;2.3346,3.0189,0;3.2858,.5023,0;1.736,-.0012,0;3.624,4.18,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;7.2361,-4.3732,0;6.246,-4.5133,0;7.6153,-3.4479,0;5.6287,-3.7199,0;6.9981,-2.6545,0;6.0016,-2.7865,0;3.933,5.131,0;3.0028,-1.2636,0;4.2899,-2.4226,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.7843,3.5434,0;2.3112,4.3469,0;.868,2.0138,0;4.3204,2.1122,0;1.8453,2.9164,0;3.7858,.5023,0;7.7249,-4.4787,0;7.2182,-4.8729,0;6.4004,-4.9888,0;5.8043,-4.7476,0;7.951,-3.0773,0;8.0383,-3.7145,0;5.2941,-4.0915,0;5.2042,-3.4558,0;6.8464,-2.1781,0;7.4405,-2.4216,0;6.0211,-2.2869,0;3.4575,5.2855,0;4.4086,4.9765,0;4.0875,5.6066,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1859,-2.9117,0;4.3939,-1.9335,0;2.9772,-2.5862,0;

Duplicates DB06833_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p0.sdf

Formula	C₂₃H₂₈N₂
MW	332.49
InChIKey	MMIJMYOYKAKQPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	5.9997
PSA	16.96
MR	107.544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.06305
PM7_Total_Energy_ev	-3575.15287
PM7_Electronic_Energy_ev	-29801.07795
PM7_Dipole_Debye	3.42948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.108
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	389.2
PM7_COSMO_Volue_cubic_ang	438.5
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	8.108
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-4.2005
PM7_Electronigativity_ev	4.2005
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	2.25773515674984
OPENEYE_Name	~{N}-(cyclohexylmethyl)-1-[1-(p-tolyl)indol-3-yl]methanamine
SMILES	c1ccc2c(c1)c(cn2c3ccc(cc3)C)CNCC4CCCCC4
Canonical_SMILES	Cc1ccc(cc1)n1cc(c2c1cccc2)CNCC1CCCCC1
InChI	1/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
InChI_3D	1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
AuxInfo	1/0/N:21,15,16,17,1,2,18,19,3,6,4,5,7,8,23,22,9,11,20,12,14,10,13,25,24/E:(3,4)(7,8)(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;s15;s15;s16;s17;s18s19;s11;s12;s20;s9s13s14;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:;0,1.0058,0;.868,-.4978,0;4.2953,3.4388,0;2.6453,3.9749,0;.868,1.5138,0;3.9847,2.4827,0;2.3346,3.0189,0;3.2858,.5023,0;1.736,-.0012,0;3.624,4.18,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,2.268,0;7.2361,-4.3732,0;6.246,-4.5133,0;7.6153,-3.4479,0;5.6287,-3.7199,0;6.9981,-2.6545,0;6.0016,-2.7865,0;3.933,5.131,0;3.0028,-1.2636,0;4.2899,-2.4226,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.7843,3.5434,0;2.3112,4.3469,0;.868,2.0138,0;4.3204,2.1122,0;1.8453,2.9164,0;3.7858,.5023,0;7.7249,-4.4787,0;7.2182,-4.8729,0;6.4004,-4.9888,0;5.8043,-4.7476,0;7.951,-3.0773,0;8.0383,-3.7145,0;5.2941,-4.0915,0;5.2042,-3.4558,0;6.8464,-2.1781,0;7.4405,-2.4216,0;6.0211,-2.2869,0;3.4575,5.2855,0;4.4086,4.9765,0;4.0875,5.6066,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1859,-2.9117,0;4.3939,-1.9335,0;2.9772,-2.5862,0;
Duplicates	DB06833_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06833_p0.sdf