CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188081 (102446)

Formula C₂₄H₂₂ClNO

MW 375.9

InChIKey IUWBHGFOHXVVKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.15

logP 6.8691

PSA 22

MR 114.819

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.04235

PM7_Total_Energy_ev -3992.67049

PM7_Electronic_Energy_ev -34154.58182

PM7_Dipole_Debye 6.33979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 377.65

PM7_COSMO_Volue_cubic_ang 461.34

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.2302284345047925

OPENEYE_Name (4-chloro-1-naphthyl)-(1-pentylindol-3-yl)methanone

SMILES c1ccc2c(c1)c(ccc2Cl)C(=O)c3cn(c4c3cccc4)CCCCC

Canonical_SMILES CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)Cl

InChI 1/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3

InChI_3D 1S/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3

AuxInfo 1/0/N:20,21,22,1,2,3,4,23,5,6,7,9,8,10,24,11,12,13,14,15,16,18,17,19,27,25,26/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;s8;;d5;d6s12;d7;d8s12;d11s14;d9s14;d10s13;s15s16;;s20;s21;s22;s23;s11s17s24;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:3.9271,-4.1222,0;4.9108,-4.3314,0;;0,1.0058,0;3.6208,-3.1697,0;5.5881,-3.5882,0;.868,-.4978,0;4.6523,-.7239,0;.868,1.5138,0;5.6357,-.9344,0;3.2858,.5023,0;4.2885,-2.4231,0;5.272,-2.6336,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;5.9476,-1.8926,0;3.0028,-1.2636,0;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;6.9252,-2.1033,0;3.5919,-4.4932,0;5.0638,-4.8074,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1317,-3.0658,0;6.0771,-3.6922,0;.8677,-.9978,0;4.4978,-.2483,0;.868,2.0138,0;5.9704,-.563,0;3.7858,.5023,0;3.7633,6.2267,0;4.7144,5.9177,0;4.3933,6.5477,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates ChEBI188081

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188081.sdf

Formula	C₂₄H₂₂ClNO
MW	375.9
InChIKey	IUWBHGFOHXVVKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.15
logP	6.8691
PSA	22
MR	114.819
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.04235
PM7_Total_Energy_ev	-3992.67049
PM7_Electronic_Energy_ev	-34154.58182
PM7_Dipole_Debye	6.33979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	377.65
PM7_COSMO_Volue_cubic_ang	461.34
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.2302284345047925
OPENEYE_Name	(4-chloro-1-naphthyl)-(1-pentylindol-3-yl)methanone
SMILES	c1ccc2c(c1)c(ccc2Cl)C(=O)c3cn(c4c3cccc4)CCCCC
Canonical_SMILES	CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)Cl
InChI	1/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3
InChI_3D	1S/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3
AuxInfo	1/0/N:20,21,22,1,2,3,4,23,5,6,7,9,8,10,24,11,12,13,14,15,16,18,17,19,27,25,26/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;s8;;d5;d6s12;d7;d8s12;d11s14;d9s14;d10s13;s15s16;;s20;s21;s22;s23;s11s17s24;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:3.9271,-4.1222,0;4.9108,-4.3314,0;;0,1.0058,0;3.6208,-3.1697,0;5.5881,-3.5882,0;.868,-.4978,0;4.6523,-.7239,0;.868,1.5138,0;5.6357,-.9344,0;3.2858,.5023,0;4.2885,-2.4231,0;5.272,-2.6336,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;5.9476,-1.8926,0;3.0028,-1.2636,0;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;6.9252,-2.1033,0;3.5919,-4.4932,0;5.0638,-4.8074,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1317,-3.0658,0;6.0771,-3.6922,0;.8677,-.9978,0;4.4978,-.2483,0;.868,2.0138,0;5.9704,-.563,0;3.7858,.5023,0;3.7633,6.2267,0;4.7144,5.9177,0;4.3933,6.5477,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	ChEBI188081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188081.sdf